ASSAY_ID ASSAY PROJECT PLATE WELL WELL_TYPE RAW_VALUE_A BSUB_VALUE_A Z_SCORE_A RAW_VALUE_B BSUB_VALUE_B Z_SCORE_B COMPOSITE_Z REPRODUCIBILITY CHEMBANK_ID VIRTUAL_ID SMILES 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A01 compound treatment 0.259 0.0129 0.4 0.234 0.00231 0.08 0.3446 0.8367 3028275 ChemDiv3_007745 FC(F)(F)c1cc(nc(NCc2cccnc2)n1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A02 compound treatment 0.218 -0.0281 -0.88 0.203 -0.0287 -1.04 -1.3614 -0.9964 3118024 ChemDiv3_007746 Clc1cccc(/C=C\2/Cc3ccccc3C2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A03 compound treatment 0.221 -0.0251 -0.79 0.196 -0.0357 -1.3 -1.4752 -0.9711 3118025 ChemDiv3_007747 CC1(CC2CC(C)(C)C1)CN2c3nc(cc(n3)C(F)(F)F)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A04 compound treatment 0.251 0.00487 0.15 0.205 -0.0267 -0.97 -0.5792 -0.5888 3028276 ChemDiv3_007748 O=C1/C(=C/c2ccc(cc2)N3CCOCC3)/Cc4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A05 compound treatment 0.245 -0.00113 -0.04 0.223 -0.00869 -0.32 -0.2486 -0.781 3118026 ChemDiv3_007749 O=C(CCS(=O)(=O)c1cccs1)NC2CCCc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A06 compound treatment 0.241 -0.00513 -0.16 0.23 -0.00169 -0.06 -0.1569 -0.9132 3028277 ChemDiv3_007750 O=C/1C(CC\C1=C/c2ccc(cc2)N3CCOCC3)C4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A07 compound treatment 0.271 0.0249 0.78 0.25 0.0183 0.67 1.0223 0.997 3118027 ChemDiv3_007751 COc1ccc(cc1)C2C(CCC(=O)N2c3ccc4OCOc4c3)C(=O)NCc5ccc(F)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A08 compound treatment 0.202 -0.0441 -1.38 0.182 -0.0497 -1.81 -2.2563 -0.9911 3118028 ChemDiv3_007752 COc1ccccc1OCCn2cc(/C=C/3\Cc4ccccc4C3=O)c5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A09 compound treatment 0.248 0.00187 0.06 0.264 0.0323 1.18 0.8735 0.7415 3028278 ChemDiv3_007753 CCOC(=O)N1CCN(CC1)C(=O)C2CC(=O)N(C2c3ccc(OC)cc3)c4ccc(OC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A10 compound treatment 0.18 -0.0661 -2.07 0.165 -0.0667 -2.43 -3.1811 -0.9969 3118029 ChemDiv3_007754 COc1ccc(/C=C/2\CC(C/C(=C/c3ccc(OC)cc3OC)/C2=O)C(C)(C)C)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A11 compound treatment 0.219 -0.0271 -0.85 0.201 -0.0307 -1.12 -1.3907 -0.9908 1213232 ChemDiv3_007755 COc1cccc(NC(=O)CSc2nc3c4ccccc4[nH]c3c(=O)n2C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A12 compound treatment 0.222 -0.0241 -0.76 0.216 -0.0157 -0.57 -0.9381 -0.9905 3118030 ChemDiv3_007756 CN1C/C(=C\c2ccc(F)c(F)c2)/C(=O)\C(=C\c3ccc(F)c(F)c3)\C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A13 compound treatment 0.235 -0.0111 -0.35 0.212 -0.0197 -0.72 -0.7532 -0.9451 1398001 ChemDiv3_007757 CCOc1ccc(cc1)n2c(SCC)nc3c4ccccc4[nH]c3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A14 compound treatment 0.22 -0.0261 -0.82 0.211 -0.0207 -0.75 -1.1111 -0.9992 3028279 ChemDiv3_007758 CC(C)/C=C/1\CC/C(=C\c2ccc(cc2)N(C)C)/C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A15 compound treatment 0.2 -0.0461 -1.44 0.191 -0.0407 -1.48 -2.0689 -0.9999 1343294 ChemDiv3_007759 CC(NCc1nc2ccccc2n1C)C3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A16 compound treatment 0.244 -0.00213 -0.07 0.24 0.00831 0.3 0.167 0.5388 3028280 ChemDiv3_007760 CC(C)CCNC(=O)c1oc2ccc(cc2c1C)S(=O)(=O)N3CCC4(CC3)OCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A17 compound treatment 0.261 0.0149 0.47 0.254 0.0223 0.81 0.9038 0.9651 3118031 ChemDiv3_007761 C=CCN1C(=O)C(CC(=O)Nc2ccccc2)N(Cc3ccccn3)C1=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A18 compound treatment 0.271 0.0249 0.78 0.253 0.0213 0.78 1.0995 1.0 3120677 ChemDiv3_007762 CN1C(C(C(=O)N2CCCCC2)c3ccccc3C1=O)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A19 compound treatment 0.136 -0.11 -3.45 0.113 -0.119 -4.32 -5.4942 -0.9937 3028281 ChemDiv3_007763 CN1C/C(=C\c2ccc3ccccc3c2)/C(=O)\C(=C/c4cccc5ccccc45)\C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A20 compound treatment 0.216 -0.0301 -0.94 0.214 -0.0177 -0.64 -1.1224 -0.9827 3120678 ChemDiv3_007764 CC(C)C(NC(=O)C1CCC(C)CC1)C(=O)Nc2ccc(F)c(Cl)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A21 compound treatment 0.194 -0.0521 -1.63 0.198 -0.0337 -1.23 -2.0215 -0.9901 3028282 ChemDiv3_007765 CN(C)c1ccc(/C=C/2\Cc3ccccc3C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A22 compound treatment 0.217 -0.0291 -0.91 0.216 -0.0157 -0.57 -1.0488 -0.9746 3120679 ChemDiv3_007766 COc1ccc(NC(=O)C(NC(=O)C2CCCCC2)C(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A23 mock treatment 0.252 0.00587 0.18 0.235 0.00331 0.12 0.2154 0.979 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 A24 positive control -0.005 -0.251 -7.86 0.004 -0.228 -8.29 -11.4227 -0.9997 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B01 compound treatment 0.252 0.00587 0.18 0.225 -0.00669 -0.24 -0.0421 -0.1379 3120680 ChemDiv3_007767 CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)Nc2cccc(C)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B02 compound treatment 0.226 -0.0201 -0.63 0.224 -0.00769 -0.28 -0.6435 -0.9333 3028283 ChemDiv3_007768 O=C(CCc1nc2sc3CCCCc3c2c(=O)[nH]1)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B03 compound treatment 0.253 0.00687 0.22 0.258 0.0263 0.96 0.8297 0.8449 3120681 ChemDiv3_007769 CCOC(=O)N1CCC(CC1)NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B04 compound treatment 0.232 -0.0141 -0.44 0.216 -0.0157 -0.57 -0.7167 -0.992 3028284 ChemDiv3_007770 CCCn1c(CCNC(=O)c2cccc(C)c2)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B05 compound treatment 0.157 -0.0891 -2.79 0.167 -0.0647 -2.36 -3.6389 -0.9964 3120682 ChemDiv3_007771 CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)NCCSc2c[nH]c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B06 compound treatment 0.214 -0.0321 -1.01 0.2 -0.0317 -1.15 -1.5272 -0.9977 3028285 ChemDiv3_007772 C=CCn1c(nc2ccccc12)C(Cc3ccccc3)NC(=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B07 compound treatment 0.178 -0.0681 -2.13 0.155 -0.0767 -2.79 -3.4829 -0.9912 3120683 ChemDiv3_007773 O=C(NCCSc1c([nH]c2ccccc12)c3ccccc3)c4ccc(cc4)N5C(=O)CCC5=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B08 compound treatment 0.154 -0.0921 -2.88 0.135 -0.0967 -3.52 -4.5292 -0.9951 3120684 ChemDiv3_007774 O=C(CSc1oc(nc1S(=O)(=O)c2ccccc2)c3cccs3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B09 compound treatment 0.23 -0.0161 -0.5 0.226 -0.00569 -0.21 -0.5035 -0.9225 3028286 ChemDiv3_007775 Oc1nc(nc(c1C#N)c2ccccc2)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B10 compound treatment 0.252 0.00587 0.18 0.259 0.0273 0.99 0.8333 0.8239 3120685 ChemDiv3_007776 Cc1nc2nc(SCC(=O)N3CCC4(CC3)OCCO4)nn2c(C)c1Cc5ccccc5Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B11 compound treatment 0.181 -0.0651 -2.04 0.175 -0.0567 -2.06 -2.9015 -1.0 3028287 ChemDiv3_007777 CC(C)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B12 compound treatment 0.231 -0.0151 -0.47 0.222 -0.00969 -0.35 -0.5843 -0.9895 3120686 ChemDiv3_007778 COc1cccc(NC(=O)c2cc3c(=O)oc4ccccc4c3s2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B13 compound treatment 0.246 -1.25E-4 0.0 0.22 -0.0117 -0.43 -0.3037 -0.7136 3028288 ChemDiv3_007779 CN(Cc1ccccc1)C(=O)CNC(=O)Cn2ccc3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B14 compound treatment 0.186 -0.0601 -1.88 0.191 -0.0407 -1.48 -2.3789 -0.993 3120687 ChemDiv3_007780 O=C(Nc1c(nc2ccccn12)c3cccs3)C(c4ccccc4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B15 compound treatment 0.254 0.00787 0.25 0.247 0.0153 0.56 0.5686 0.9327 3120688 ChemDiv3_007781 CCn1cc(C(=O)N(C)Cc2ccccc2)c3cc(OC)c(OC)cc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B16 compound treatment 0.215 -0.0311 -0.97 0.195 -0.0367 -1.34 -1.6338 -0.988 3028289 ChemDiv3_007782 Cc1ccc(C)c(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B17 compound treatment 0.247 8.75E-4 0.03 0.25 0.0183 0.67 0.4909 0.7355 3120689 ChemDiv3_007783 COc1cc2c(cn(CC(C)C)c(=O)c2cc1OC)C(=O)N3CCC4(CC3)OCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B18 compound treatment 0.189 -0.0571 -1.79 0.133 -0.0987 -3.59 -3.8058 -0.9481 3028290 ChemDiv3_007784 Clc1ccc(Cn2cc(c3ccccc23)S(=O)(=O)CC(=O)N4CCc5ccccc45)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B19 compound treatment 0.19 -0.0561 -1.76 0.189 -0.0427 -1.55 -2.3418 -0.9981 3120690 ChemDiv3_007785 NC(=O)C[n+]1ccn2c(NC3CCCCC3)c(nc2c1)c4ccccc4O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B20 compound treatment 0.242 -0.00413 -0.13 0.244 0.0123 0.45 0.2257 0.4837 3028291 ChemDiv3_007786 COCCn1c(=O)[nH]c2cc(ccc2c1=O)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B21 compound treatment 0.241 -0.00513 -0.16 0.244 0.0123 0.45 0.2035 0.4274 3120691 ChemDiv3_007787 COC(CNC(=O)Cc1ccc(cc1)n2c(=O)[nH]c3ccsc3c2=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B22 compound treatment 0.254 0.00787 0.25 0.227 -0.00469 -0.17 0.0537 0.179 3120692 ChemDiv3_007788 CCOC(=O)C1CCCN(C1)C(=O)Cc2c([nH]c3ccccc23)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B23 mock treatment 0.255 0.00887 0.28 0.231 -6.87E-4 -0.03 0.1788 0.6408 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 B24 positive control -0.001 -0.247 -7.74 0.0 -0.232 -8.44 -11.4371 -0.9991 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C01 compound treatment 0.221 -0.0251 -0.79 0.193 -0.0387 -1.41 -1.5524 -0.9621 3028292 ChemDiv3_007789 CCN(CC)c1nc(cc(n1)C(F)(F)F)c2ccc(F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C02 compound treatment 0.253 0.00687 0.22 0.215 -0.0167 -0.61 -0.2774 -0.4304 3120693 ChemDiv3_007790 O=C/1C(CC\C1=C/c2ccccc2)C3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C03 compound treatment 0.251 0.00487 0.15 0.23 -0.00169 -0.06 0.0645 0.3919 1221975 ChemDiv3_007791 COc1ccc(CN2C(=O)c3ccc(F)cc3C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C04 compound treatment 0.257 0.0109 0.34 0.232 3.13E-4 0.01 0.2488 0.7303 3120694 ChemDiv3_007792 O=C/1/C(=C/c2ccc(cc2)N3CCOCC3)/CC\C1=C/c4ccc(cc4)N5CCOCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C05 compound treatment 0.221 -0.0251 -0.79 0.202 -0.0297 -1.08 -1.3207 -0.9878 3028413 ChemDiv3_007793 O=C(CNS(=O)(=O)c1cccs1)NC(c2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C06 compound treatment 0.251 0.00487 0.15 0.237 0.00531 0.19 0.2447 0.9931 3120695 ChemDiv3_007794 O=C1/C(=C/c2ccc(cc2)N3CCOCC3)/CCc4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C07 compound treatment 0.252 0.00587 0.18 0.23 -0.00169 -0.06 0.0866 0.4467 3028414 ChemDiv3_007795 COc1cc2C(C(N(C)C(=O)c2cc1OC)c3cccs3)C(=O)NCCN(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C08 compound treatment 0.222 -0.0241 -0.76 0.184 -0.0477 -1.74 -1.762 -0.9305 3120696 ChemDiv3_007796 COc1cccc(/C=C/2\CC/C(=C\c3cccc(OC)c3)/C2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C09 compound treatment 0.258 0.0119 0.37 0.242 0.0103 0.38 0.5285 1.0 3120697 ChemDiv3_007797 COc1ccc(cc1)C2C(CC(=O)N2c3ccc(OC)cc3)C(=O)N(C)c4ccc(cc4)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C10 compound treatment 0.216 -0.0301 -0.94 0.155 -0.0767 -2.79 -2.6415 -0.8962 3028415 ChemDiv3_007798 CCC1C/C(=C\c2ccccc2OC)/C(=O)\C(=C/c3ccccc3OC)\C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C11 compound treatment 0.235 -0.0111 -0.35 0.205 -0.0267 -0.97 -0.9334 -0.9043 1164510 ChemDiv3_007799 Cn1c(SCc2ccccc2)nc3c4ccccc4[nH]c3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C12 compound treatment 0.195 -0.0511 -1.6 0.15 -0.0817 -2.97 -3.2352 -0.9578 3028416 ChemDiv3_007800 CN1C/C(=C\c2cc(Br)cs2)/C(=O)\C(=C\c3cc(Br)cs3)\C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C13 compound treatment 0.195 -0.0511 -1.6 0.16 -0.0717 -2.61 -2.9777 -0.9725 1215694 ChemDiv3_007801 CCCSc1nc2c3ccccc3[nH]c2c(=O)n1c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C14 compound treatment 0.227 -0.0191 -0.6 0.194 -0.0377 -1.37 -1.3938 -0.9309 3120698 ChemDiv3_007802 CC(C)/C=C/1\CC/C(=C\c2ccc(Cl)cc2)/C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C15 compound treatment 0.23 -0.0161 -0.5 0.212 -0.0197 -0.72 -0.8639 -0.9853 3028417 ChemDiv3_007803 Cc1ccc(NCc2nc3ccccc3n2C)c(C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C16 compound treatment 0.205 -0.0411 -1.29 0.186 -0.0457 -1.66 -2.0869 -0.992 3120699 ChemDiv3_007804 CC1CC(C)CN(C1)S(=O)(=O)c2ccc3oc(C(=O)NC4CCCc5ccccc45)c(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C17 compound treatment 0.241 -0.00513 -0.16 0.216 -0.0157 -0.57 -0.5174 -0.872 3028418 ChemDiv3_007805 CCc1ccc(NC(=O)c2sc3[nH]c(=O)c(cc3c2N)C(=O)O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C18 compound treatment 0.236 -0.0101 -0.32 0.215 -0.0167 -0.61 -0.6538 -0.954 3120700 ChemDiv3_007806 CCc1ccc(NC(=O)C2C(N(C)C(=O)c3ccccc23)c4cccs4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C19 compound treatment 0.005 -0.241 -7.55 -0.005 -0.237 -8.62 -11.433 -0.9978 3028419 ChemDiv3_007807 CC1C/C(=C\c2ccco2)/C(=O)\C(=C/c3ccco3)\C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C20 compound treatment 0.258 0.0119 0.37 0.269 0.0373 1.36 1.2236 0.8687 3120701 ChemDiv3_007808 CC(C)C(NC(=O)C1CCCCC1)C(=O)N2CCN(CC2)c3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C21 compound treatment 0.198 -0.0481 -1.51 0.204 -0.0277 -1.01 -1.7785 -0.9809 3028420 ChemDiv3_007809 O=C1/C(=C/c2ccco2)/Cc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C22 compound treatment 0.257 0.0109 0.34 0.221 -0.0107 -0.39 -0.0344 -0.0665 3120881 ChemDiv3_007810 CC(C)C(NC(=O)c1ccc(cc1)C2(CC3CC4CC(C3)C2)C4)C(=O)NCC5CCCO5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C23 mock treatment 0.255 0.00887 0.28 0.208 -0.0237 -0.86 -0.4134 -0.4562 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 C24 positive control 0.001 -0.245 -7.68 0.002 -0.23 -8.36 -11.3413 -0.9991 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D01 compound treatment 0.25 0.00387 0.12 0.231 -6.87E-4 -0.03 0.0681 0.5497 3120882 ChemDiv3_007811 CCOC(=O)N1CCN(CC1)C(=O)C(NC(=O)c2ccc(cc2)C3(CC4CC5CC(C4)C3)C5)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D02 compound treatment 0.254 0.00787 0.25 0.238 0.00631 0.23 0.3369 0.9994 3028421 ChemDiv3_007812 CCCn1c(CNC(=O)CC)nc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D03 compound treatment 0.229 -0.0171 -0.54 0.211 -0.0207 -0.75 -0.9118 -0.9861 3120883 ChemDiv3_007813 CCc1cccc(NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D04 compound treatment 0.214 -0.0321 -1.01 0.203 -0.0287 -1.04 -1.4499 -0.9998 3028422 ChemDiv3_007814 CCCCn1c(CCNC(=O)c2ccc(Cl)cc2)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D05 compound treatment 0.186 -0.0601 -1.88 0.168 -0.0637 -2.32 -2.971 -0.9947 3120884 ChemDiv3_007815 O=C(NCCSc1c[nH]c2ccccc12)c3ccc(cc3)S(=O)(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D06 compound treatment 0.225 -0.0211 -0.66 0.162 -0.0697 -2.54 -2.262 -0.8626 3028423 ChemDiv3_007816 COc1cc(cc(OC)c1OC)C(=O)NC(Cc2ccccc2)c3nc4ccccc4[nH]3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D07 compound treatment 0.201 -0.0451 -1.41 0.189 -0.0427 -1.55 -2.0982 -0.9989 3120885 ChemDiv3_007817 CC(C)C(=O)NCCSc1c([nH]c2ccccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D08 compound treatment 0.176 -0.0701 -2.2 0.146 -0.0857 -3.12 -3.7589 -0.9852 3120886 ChemDiv3_007818 Cc1ccc(cc1)S(=O)(=O)c2nc(oc2SCc3ccccc3F)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D09 compound treatment 0.229 -0.0171 -0.54 0.222 -0.00969 -0.35 -0.6286 -0.9794 3028424 ChemDiv3_007819 FC(F)(F)c1nc(nc2CCCCCc12)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D10 compound treatment 0.232 -0.0141 -0.44 0.21 -0.0217 -0.79 -0.8711 -0.9625 3120887 ChemDiv3_007820 CCc1ccc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D11 compound treatment 0.195 -0.0511 -1.6 0.188 -0.0437 -1.59 -2.2568 -1.0 3028447 ChemDiv3_007821 O=C(NC1CCN(Cc2ccccc2)CC1)c3ccc(NS(=O)(=O)c4cccs4)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D12 compound treatment 0.244 -0.00213 -0.07 0.257 0.0253 0.92 0.6047 0.6544 3120888 ChemDiv3_007822 CCC(C)NC(=O)C1CCC(=O)N(C1c2ccc(OC)cc2)c3cc(OC)c(OC)c(OC)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D13 compound treatment 0.239 -0.00713 -0.22 0.232 3.13E-4 0.01 -0.1497 -0.6702 3028448 ChemDiv3_007823 O=C(CNC(=O)Cn1ccc2ccccc2c1=O)NC3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D14 compound treatment 0.23 -0.0161 -0.5 0.225 -0.00669 -0.24 -0.5292 -0.9441 3120889 ChemDiv3_007824 FC(F)(F)c1cccc(c1)C(=O)Nc2c(nc3ccccn23)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D15 compound treatment 0.259 0.0129 0.4 0.23 -0.00169 -0.06 0.2416 0.5925 3120890 ChemDiv3_007825 CCn1cc(C(=O)NC2CCCC(C)C2C)c3cc(OC)c(OC)cc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D16 compound treatment 0.226 -0.0201 -0.63 0.215 -0.0167 -0.61 -0.8753 -0.9998 3028449 ChemDiv3_007826 Cc1cccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D17 compound treatment 0.256 0.00987 0.31 0.248 0.0163 0.59 0.6386 0.9537 3120891 ChemDiv3_007827 COC(=O)CNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D18 compound treatment 0.213 -0.0331 -1.04 0.19 -0.0417 -1.52 -1.8068 -0.9828 3028450 ChemDiv3_007828 Clc1ccc(Cn2cc(c3ccccc23)S(=O)(=O)CC(=O)Nc4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D19 compound treatment 0.151 -0.0951 -2.98 0.152 -0.0797 -2.9 -4.158 -0.9999 3120892 ChemDiv3_007829 Cc1ccc(Nc2c(nc3c[n+](CC(=O)N)ccn23)c4c[nH]c5ccccc45)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D20 compound treatment 0.253 0.00687 0.22 0.261 0.0293 1.07 0.9069 0.833 3120893 ChemDiv3_007830 COc1cc2[nH]c(=O)n(CCCC(=O)NC3CCCC3)c(=O)c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D21 compound treatment 0.204 -0.0421 -1.32 0.149 -0.0827 -3.01 -3.0617 -0.9314 3028451 ChemDiv3_007831 CC(C)CCNC(=O)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D22 compound treatment 0.25 0.00387 0.12 0.246 0.0143 0.52 0.4543 0.849 3120894 ChemDiv3_007832 CCN(CC)C(=O)Cc1c([nH]c2ccccc12)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D23 mock treatment 0.25 0.00387 0.12 0.236 0.00431 0.16 0.1968 0.9919 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 D24 positive control -0.003 -0.249 -7.8 0.001 -0.231 -8.4 -11.4556 -0.9993 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E01 compound treatment 0.25 0.00387 0.12 0.235 0.00331 0.12 0.1711 1.0 3028452 ChemDiv3_007833 COc1ccc(cc1)c2cc(nc(n2)N3CCOCC3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E02 compound treatment 0.231 -0.0151 -0.47 0.222 -0.00969 -0.35 -0.5843 -0.9895 3120895 ChemDiv3_007834 CN(C)c1ccc(/C=C/2\CCC(C3CCCC3)C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E03 compound treatment 0.254 0.00787 0.25 0.255 0.0233 0.85 0.7746 0.8763 1786811 ChemDiv3_007835 CCOC(=O)N1CCN(CC1)C(=O)C2COc3ccccc3O2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E04 compound treatment 0.22 -0.0261 -0.82 0.197 -0.0347 -1.26 -1.4716 -0.9779 3120896 ChemDiv3_007836 CN1CCCc2cc(/C=C/3\CC/C(=C/c4ccc5CCCN(C)c5c4)/C3=O)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E05 compound treatment 0.193 -0.0531 -1.66 0.093 -0.139 -5.05 -4.7471 -0.8928 3120897 ChemDiv3_007837 Cc1ccc2nc(NC(=O)CCNS(=O)(=O)c3cccs3)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E06 compound treatment 0.205 -0.0411 -1.29 0.189 -0.0427 -1.55 -2.0097 -0.9956 3028453 ChemDiv3_007838 Brc1ccccc1/C=C/2\Cc3ccccc3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E07 compound treatment 0.26 0.0139 0.43 0.254 0.0223 0.81 0.8817 0.957 3120898 ChemDiv3_007839 COc1cc2C(C(N(C)C(=O)c2cc1OC)c3cccs3)C(=O)NC4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E08 compound treatment 0.093 -0.153 -4.79 0.093 -0.139 -5.05 -6.9613 -0.9997 3028454 ChemDiv3_007840 Cc1ccc(/C=C/2\CC/C(=C\c3ccc(C)o3)/C2=O)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E09 compound treatment 0.207 -0.0391 -1.23 0.244 0.0123 0.45 -0.5493 -0.4211 3120899 ChemDiv3_007841 CCOC(=O)C(C)Sc1ncnc2[nH]cnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E10 compound treatment 0.186 -0.0601 -1.88 0.186 -0.0457 -1.66 -2.5076 -0.9981 3028455 ChemDiv3_007842 COc1ccc(Br)cc1C2CC(=O)C(C)C(N2)c3cc(Br)ccc3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E11 compound treatment 0.205 -0.0411 -1.29 0.196 -0.0357 -1.3 -1.8294 -1.0 1491562 ChemDiv3_007843 COC(=O)C(C)Sc1nc2c3ccccc3[nH]c2c(=O)n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E12 compound treatment 0.203 -0.0431 -1.35 0.17 -0.0617 -2.25 -2.5431 -0.9704 3120900 ChemDiv3_007844 COc1ccc(/C=C/2\CCC(C3CCCC3)C2=O)cc1Cn4cccn4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E13 compound treatment 0.165 -0.0811 -2.54 0.179 -0.0527 -1.92 -3.1528 -0.9904 1479023 ChemDiv3_007845 Clc1cccc(c1)n2c(SCC(=O)N3CCCCCC3)nc4c5ccccc5[nH]c4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E14 compound treatment 0.198 -0.0481 -1.51 0.186 -0.0457 -1.66 -2.2419 -0.9988 3120901 ChemDiv3_007846 COc1ccc(/C=C/2\CC/C(=C\CC(C)C)/C2=O)cc1Br 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E15 compound treatment 0.163 -0.0831 -2.6 0.185 -0.0467 -1.7 -3.0426 -0.9787 3028456 ChemDiv3_007847 Clc1ccc(Cn2c(CNc3ccccc3)nc4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E16 compound treatment 0.244 -0.00213 -0.07 0.231 -6.87E-4 -0.03 -0.0648 -0.9108 3120902 ChemDiv3_007848 CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NC3CCCCC3C)c(C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E17 compound treatment 0.222 -0.0241 -0.76 0.228 -0.00369 -0.13 -0.6291 -0.8199 3120903 ChemDiv3_007849 Cc1cccc(NC(=O)c2sc3[nH]c(=O)c(cc3c2N)C(=O)O)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E18 compound treatment 0.261 0.0149 0.47 0.256 0.0243 0.89 0.9553 0.955 3028457 ChemDiv3_007850 COc1cc2c(cn(C)c(=O)c2cc1OC)C(=O)N3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E19 compound treatment 0.226 -0.0201 -0.63 0.246 0.0143 0.52 -0.0771 -0.0943 3120904 ChemDiv3_007851 CC1C/C(=C\c2ccncc2)/C(=O)\C(=C/c3ccncc3)\C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E20 compound treatment 0.233 -0.0131 -0.41 0.228 -0.00369 -0.13 -0.3856 -0.8917 3120905 ChemDiv3_007852 CC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C3CCCCC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E21 compound treatment 0.161 -0.0851 -2.67 0.161 -0.0707 -2.57 -3.7048 -0.9998 3028458 ChemDiv3_007853 COc1ccc2C(=O)/C(=C\c3ccco3)/CCc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E22 compound treatment 0.167 -0.0791 -2.48 0.209 -0.0227 -0.83 -2.3361 -0.8945 3121298 ChemDiv3_007854 CCN1CCCC1CNC(=O)C(NC(=O)c2ccc(cc2)C3(CC4CC5CC(C4)C3)C5)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E23 mock treatment 0.248 0.00187 0.06 0.228 -0.00369 -0.13 -0.0534 -0.3646 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 E24 positive control -0.007 -0.253 -7.93 -0.005 -0.237 -8.62 -11.6987 -0.9991 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F01 compound treatment 0.237 -0.00913 -0.29 0.213 -0.0187 -0.68 -0.6832 -0.9257 3028459 ChemDiv3_007855 CC(C)CC(NC(=O)c1ccc(cc1)C2(CC3CC4CC(C3)C2)C4)C(=O)NCc5cccnc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F02 compound treatment 0.247 8.75E-4 0.03 0.253 0.0213 0.78 0.5681 0.7316 3121092 ChemDiv3_007856 CCCn1c(CNC(=O)c2cc(OC)c(OC)c(OC)c2)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F03 compound treatment 0.257 0.0109 0.34 0.21 -0.0217 -0.79 -0.3176 -0.3693 3028460 ChemDiv3_007857 CCCC1CCC(CC1)C(=O)NC(C(C)C)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F04 compound treatment 0.261 0.0149 0.47 0.263 0.0313 1.14 1.1356 0.922 3121093 ChemDiv3_007858 COc1cc(cc(OC)c1OC)C(=O)NCCc2nc3ccccc3n2CC(=C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F05 compound treatment 0.212 -0.0341 -1.07 0.203 -0.0287 -1.04 -1.4942 -0.9999 3028487 ChemDiv3_007859 COc1cc(/C=C/C(=O)NCCSc2c[nH]c3ccccc23)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F06 compound treatment 0.204 -0.0421 -1.32 0.176 -0.0557 -2.03 -2.3665 -0.9783 3121094 ChemDiv3_007860 CCOC(=O)c1[nH]c2ccccc2c1NC(=S)Nc3cccc(C)c3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F07 compound treatment 0.185 -0.0611 -1.91 0.173 -0.0587 -2.14 -2.8645 -0.9985 3121095 ChemDiv3_007861 Cc1[nH]c2ccccc2c1SCCNC(=O)c3cccc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F08 compound treatment 0.223 -0.0231 -0.72 0.206 -0.0257 -0.94 -1.1734 -0.992 3028488 ChemDiv3_007862 Clc1ccc(cc1)S(=O)(=O)c2nc(oc2SCC(=O)NC3CCCCC3)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F09 compound treatment 0.184 -0.0621 -1.95 0.166 -0.0657 -2.39 -3.0668 -0.9947 3121096 ChemDiv3_007863 FC(F)(F)c1nc(NCc2ccccc2)nc3CCCCCc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F10 compound treatment 0.252 0.00587 0.18 0.261 0.0293 1.07 0.8848 0.8169 3121097 ChemDiv3_007864 CCOC(=O)N1CCC(CC1)NC(=O)c2ccc(NC(=O)C3CCCO3)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F11 compound treatment 0.223 -0.0231 -0.72 0.179 -0.0527 -1.92 -1.8686 -0.9113 3028489 ChemDiv3_007865 COc1ccc(cc1)N2CCN(CC2)C(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F12 compound treatment 0.217 -0.0291 -0.91 0.248 0.0163 0.59 -0.2249 -0.2066 3121098 ChemDiv3_007866 CCCCN(C)C(=O)C1CCC(=O)N(C1c2ccc(OC)cc2)c3cc(OC)c(OC)c(OC)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F13 compound treatment 0.209 -0.0371 -1.16 0.204 -0.0277 -1.01 -1.5349 -0.9975 3028490 ChemDiv3_007867 O=C(Cn1ccc2ccccc2c1=O)NCC(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F14 compound treatment 0.243 -0.00313 -0.1 0.228 -0.00369 -0.13 -0.1641 -0.9879 3121099 ChemDiv3_007868 Cc1ccn2c(NC(=O)C3CCCCC3)c(nc2c1)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F15 compound treatment 0.26 0.0139 0.43 0.254 0.0223 0.81 0.8817 0.957 3028491 ChemDiv3_007869 CCn1cc(C(=O)NCc2cccnc2)c3cc(OC)c(OC)cc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F16 compound treatment 0.218 -0.0281 -0.88 0.199 -0.0327 -1.19 -1.4643 -0.989 3121100 ChemDiv3_007870 CCn1cc(c2ccccc12)S(=O)(=O)CC(=O)Nc3ccc4OCCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F17 compound treatment 0.236 -0.0101 -0.32 0.232 3.13E-4 0.01 -0.2161 -0.6813 3121101 ChemDiv3_007871 COc1cc2c(cn(CC(C)C)c(=O)c2cc1OC)C(=O)NCCCN3CCN(C)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F18 compound treatment 0.186 -0.0601 -1.88 0.177 -0.0547 -1.99 -2.7393 -0.9996 3028492 ChemDiv3_007872 Fc1ccc(CS(=O)(=O)c2cn(Cc3ccccc3Cl)c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F19 compound treatment 0.233 -0.0131 -0.41 0.204 -0.0277 -1.01 -1.0035 -0.9217 3121102 ChemDiv3_007873 Cc1cccc(C)c1/N=C/2\Oc3ccccc3N(C(=O)C(F)(F)F)C2(C)c4ccccn4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F20 compound treatment 0.254 0.00787 0.25 0.262 0.0303 1.1 0.9548 0.8443 3028493 ChemDiv3_007874 COc1cc2[nH]c(=O)n(CCCC(=O)N3CCN(CC3)c4cccc(Cl)c4)c(=O)c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F21 compound treatment 0.19 -0.0561 -1.76 0.252 0.0203 0.74 -0.7197 -0.3775 3121103 ChemDiv3_007875 O=C(N1CCCCC1)c2ccc(Cn3c(=O)[nH]c4ccsc4c3=O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F22 compound treatment 0.256 0.00987 0.31 0.246 0.0143 0.52 0.5872 0.9689 3121104 ChemDiv3_007876 CC1CC(C)CN(CCCNC(=O)Cc2c([nH]c3ccccc23)C(=O)O)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F23 mock treatment 0.259 0.0129 0.4 0.236 0.00431 0.16 0.3961 0.9155 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 F24 positive control -0.002 -0.248 -7.77 0.0 -0.232 -8.44 -11.4592 -0.9992 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G01 compound treatment 0.241 -0.00513 -0.16 0.197 -0.0347 -1.26 -1.0066 -0.7906 3028494 ChemDiv3_007877 COc1ccc(cc1)c2cc(nc(n2)N3CCCCCC3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G02 compound treatment 0.248 0.00187 0.06 0.17 -0.0617 -2.25 -1.5467 -0.6884 3121105 ChemDiv3_007878 O=C1/C(=C\c2ccccn2)/Cc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G03 compound treatment 0.212 -0.0341 -1.07 0.206 -0.0257 -0.94 -1.417 -0.9978 1773605 ChemDiv3_007879 CCOc1ccc(OCC)c(NC(=O)C2COc3ccccc3O2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G04 compound treatment 0.186 -0.0601 -1.88 0.173 -0.0587 -2.14 -2.8423 -0.998 3121106 ChemDiv3_007880 Cn1cccc1/C=C/2\CCc3ccccc3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G05 compound treatment 0.236 -0.0101 -0.32 0.232 3.13E-4 0.01 -0.2161 -0.6813 3121107 ChemDiv3_007881 CCC(=O)N1CCc2cc(Br)cc(c12)S(=O)(=O)NCc3ccccc3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G06 compound treatment 0.15 -0.0961 -3.01 0.141 -0.0907 -3.3 -4.4633 -0.9989 3028495 ChemDiv3_007882 CCn1c2ccccc2c3cc(/C=C/4\Cc5ccccc5C4=O)ccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G07 compound treatment 0.247 8.75E-4 0.03 0.222 -0.00969 -0.35 -0.23 -0.6502 3121108 ChemDiv3_007883 COc1ccccc1Nc2ncc(C(=O)NCCc3ccc(OC)c(OC)c3)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G08 compound treatment 0.23 -0.0161 -0.5 0.208 -0.0237 -0.86 -0.9669 -0.9675 3028496 ChemDiv3_007884 CCN1C/C(=C\c2ccccc2)/C(=O)\C(=C\c3ccccc3)\C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G09 compound treatment 0.254 0.00787 0.25 0.245 0.0133 0.48 0.5171 0.9509 3121109 ChemDiv3_007885 O=C(CSc1nc2CCSc2c(=O)n1c3ccccc3)N4CCCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G10 compound treatment 0.236 -0.0101 -0.32 0.203 -0.0287 -1.04 -0.9628 -0.882 3121110 ChemDiv3_007886 O=C/1/C(=C/c2ccccn2)/CC(C\C1=C/c3ccccn3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G11 compound treatment 0.173 -0.0731 -2.29 0.153 -0.0787 -2.87 -3.6451 -0.9938 1364356 ChemDiv3_007887 CCC1CCCCN1C(=O)CSc2nc3c4ccccc4[nH]c3c(=O)n2c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G12 compound treatment 0.156 -0.0901 -2.82 0.178 -0.0537 -1.95 -3.3778 -0.9839 3121111 ChemDiv3_007888 COc1ccc(/C=C/2\CCc3ccccc3C2=O)cc1Cn4cccn4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G13 compound treatment 0.23 -0.0161 -0.5 0.213 -0.0187 -0.68 -0.8382 -0.9892 1642950 ChemDiv3_007889 NC(=O)CSc1nc2c3ccccc3[nH]c2c(=O)n1c4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G14 compound treatment 0.22 -0.0261 -0.82 0.201 -0.0307 -1.12 -1.3686 -0.9883 3028497 ChemDiv3_007890 CSc1ccc(/C=C/2\CC/C(=C\C(C)C)/C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G15 compound treatment 0.19 -0.0561 -1.76 0.185 -0.0467 -1.7 -2.4448 -0.9999 3121112 ChemDiv3_007891 COc1ccc(NCc2nc3ccccc3n2CCOc4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G16 compound treatment 0.254 0.00787 0.25 0.248 0.0163 0.59 0.5944 0.9242 3028498 ChemDiv3_007892 Cc1c(oc2ccc(cc12)S(=O)(=O)N3CCCC3)C(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G17 compound treatment 0.221 -0.0251 -0.79 0.213 -0.0187 -0.68 -1.0375 -0.9974 3121113 ChemDiv3_007893 Nc1c(sc2[nH]c(=O)c(cc12)C(=O)O)C(=O)c3ccc(Br)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G18 compound treatment 0.266 0.0199 0.62 0.144 -0.0877 -3.19 -1.8176 -0.5588 3028499 ChemDiv3_007894 COc1cc2c(cn(C)c(=O)c2cc1OC)C(=O)N3CCCCC3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G19 compound treatment 0.171 -0.0751 -2.35 0.182 -0.0497 -1.81 -2.9427 -0.9916 3121114 ChemDiv3_007895 COc1cccc(/C=C/2\CN(C)C/C(=C\c3cccc(OC)c3)/C2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G20 compound treatment 0.129 -0.117 -3.67 0.195 -0.0367 -1.34 -3.538 -0.9064 3121115 ChemDiv3_007896 CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)Nc2ccc(Br)c(C)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G21 compound treatment 0.191 -0.0551 -1.73 0.184 -0.0477 -1.74 -2.4484 -1.0 3028500 ChemDiv3_007897 Cc1ccccc1/C=C/2\Cc3ccccc3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G22 compound treatment 0.234 -0.0121 -0.38 0.219 -0.0127 -0.46 -0.5951 -0.9953 3121116 ChemDiv3_007898 CC(C)C(NC(=O)c1ccc(cc1)C2(CC3CC4CC(C3)C2)C4)C(=O)Nc5cccc(C)n5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G23 mock treatment 0.258 0.0119 0.37 0.23 -0.00169 -0.06 0.2195 0.5824 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 G24 positive control -0.003 -0.249 -7.8 0.003 -0.229 -8.33 -11.4041 -0.9995 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H01 compound treatment 0.274 0.0279 0.87 0.075 -0.157 -5.71 -3.417 -0.592 3121117 ChemDiv3_007899 COc1cc(NC(=O)C2CCCN2C(=O)C3CCC(C)CC3)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H02 compound treatment 0.24 -0.00613 -0.19 0.228 -0.00369 -0.13 -0.2306 -0.9848 3028537 ChemDiv3_007900 CC(C)n1c(CNC(=O)c2ccccc2)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H03 compound treatment 0.256 0.00987 0.31 0.271 0.0393 1.43 1.2308 0.8405 3121299 ChemDiv3_007901 CCOC(=O)N1CCC(CC1)NC(=O)C2CCCCN2S(=O)(=O)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H04 compound treatment 0.255 0.00887 0.28 0.266 0.0343 1.25 1.0799 0.8438 3121300 ChemDiv3_007902 CCCn1c(CCCNC(=O)c2ccc(OC)c(OC)c2)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H05 compound treatment 0.154 -0.0921 -2.88 0.198 -0.0337 -1.23 -2.9072 -0.9274 3028538 ChemDiv3_007903 Cc1ccc(cc1)c2[nH]c3ccccc3c2SCCNC(=O)c4ccncc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H06 compound treatment 0.25 0.00387 0.12 0.238 0.00631 0.23 0.2483 0.9554 3121301 ChemDiv3_007904 CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H07 compound treatment 0.248 0.00187 0.06 0.233 0.00131 0.05 0.0753 0.9948 3028539 ChemDiv3_007905 CCc1ccc(cc1)C2NC(=O)NC3=C2C(=O)CCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H08 compound treatment 0.213 -0.0331 -1.04 0.199 -0.0327 -1.19 -1.5751 -0.9977 3121302 ChemDiv3_007906 N(c1c(nc2ccccn12)c3ccco3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H09 compound treatment 0.215 -0.0311 -0.97 0.172 -0.0597 -2.17 -2.2259 -0.9345 3028540 ChemDiv3_007907 FC(F)(F)c1nc(NCCc2ccccc2)nc3CCCCCc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H10 compound treatment 0.243 -0.00313 -0.1 0.194 -0.0377 -1.37 -1.0395 -0.7556 3121303 ChemDiv3_007908 O=C(Nc1ccc(cc1)C(=O)NCC2COc3ccccc3O2)C4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H11 compound treatment 0.149 -0.0971 -3.04 0.154 -0.0777 -2.83 -4.1508 -0.9993 1521576 ChemDiv3_007909 Clc1ccc(s1)c2cc(C(=O)NCC3CCCO3)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H12 compound treatment 0.197 -0.0491 -1.54 0.197 -0.0347 -1.26 -1.9808 -0.9952 3028541 ChemDiv3_007910 Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H13 compound treatment 0.2 -0.0461 -1.44 0.194 -0.0377 -1.37 -1.9916 -0.9997 3121304 ChemDiv3_007911 CCc1ccc(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H14 compound treatment 0.216 -0.0301 -0.94 0.227 -0.00469 -0.17 -0.7877 -0.8217 3028542 ChemDiv3_007912 Cc1ccn2c(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)c(nc2c1)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H15 compound treatment 0.264 0.0179 0.56 0.267 0.0353 1.29 1.305 0.9306 3121305 ChemDiv3_007913 CCCCN(CC)C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H16 compound treatment 0.169 -0.0771 -2.42 0.147 -0.0847 -3.08 -3.8881 -0.9927 3121306 ChemDiv3_007914 CCOC(=O)c1c(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)sc4CCCCc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H17 compound treatment 0.22 -0.0261 -0.82 0.156 -0.0757 -2.76 -2.5272 -0.8791 3028543 ChemDiv3_007915 CC(C)c1ccc(Nc2c(nc3cnccn23)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H18 compound treatment 0.242 -0.00413 -0.13 0.251 0.0193 0.7 0.4059 0.5677 3121307 ChemDiv3_007916 COCCn1c(=O)[nH]c2cc(ccc2c1=O)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H19 compound treatment 0.125 -0.121 -3.79 0.224 -0.00769 -0.28 -2.8799 -0.7572 3028544 ChemDiv3_007917 CCc1cccc(C)c1Nc2c(nc3cnccn23)c4ccsc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H20 compound treatment 0.23 -0.0161 -0.5 0.237 0.00531 0.19 -0.2203 -0.4074 3121308 ChemDiv3_007918 CCOc1ccccc1C2NC(=S)NC(c3ccccc3OCC)C24C(=O)NC(=O)NC4=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H21 compound treatment 0.233 -0.0131 -0.41 0.232 3.13E-4 0.01 -0.2826 -0.6873 3028545 ChemDiv3_007919 O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H22 compound treatment 0.262 0.0159 0.5 0.258 0.0263 0.96 1.029 0.9533 3121309 ChemDiv3_007920 CCc1ccccc1N(C)C(=O)Cc2c([nH]c3ccccc23)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H23 mock treatment 0.254 0.00787 0.25 0.188 -0.0437 -1.59 -0.9504 -0.5904 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 H24 positive control -0.002 -0.248 -7.77 0.002 -0.23 -8.36 -11.4077 -0.9993 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I01 compound treatment 0.267 0.0209 0.65 0.233 0.00131 0.05 0.496 0.7568 3121310 ChemDiv3_007921 COc1ccc(cc1)c2cc(nc(NCC3CCCO3)n2)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I02 compound treatment 0.1 -0.146 -4.58 0.089 -0.143 -5.2 -6.9093 -0.998 3028546 ChemDiv3_007922 COc1ccccc1/C=C/2\CC/C(=C\c3ccccc3OC)/C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I03 compound treatment 0.209 -0.0371 -1.16 0.198 -0.0337 -1.23 -1.6894 -0.9996 3121311 ChemDiv3_007923 COc1ccc2nc(NC(=O)CNS(=O)(=O)c3cccs3)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I04 compound treatment 0.203 -0.0431 -1.35 0.226 -0.00569 -0.21 -1.1013 -0.8061 3028547 ChemDiv3_007924 COc1cccc(/C=C/2\CCC(C3CCCC3)C2=O)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I05 compound treatment 0.231 -0.0151 -0.47 0.224 -0.00769 -0.28 -0.5328 -0.9685 3121312 ChemDiv3_007925 CN(C1CCCCC1)S(=O)(=O)c2cc(Br)cc3CCN(C(=O)C4CC4)c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I06 compound treatment 0.199 -0.0471 -1.48 0.182 -0.0497 -1.81 -2.3227 -0.9949 3121313 ChemDiv3_007926 CC(C)Cc1nn(cc1/C=C/2\Cc3ccccc3C2=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I07 compound treatment 0.226 -0.0201 -0.63 0.181 -0.0507 -1.85 -1.7507 -0.8977 3028548 ChemDiv3_007927 COc1ccccc1Nc2ncc(C(=O)NCCCN3CCC(C)CC3)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I08 compound treatment 0.06 -0.186 -5.83 -0.033 -0.265 -9.64 -10.9361 -0.971 3121314 ChemDiv3_007928 O=C/1/C(=C/c2ccco2)/CC(C\C1=C/c3ccco3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I09 compound treatment 0.244 -0.00213 -0.07 0.183 -0.0487 -1.77 -1.3006 -0.7331 3028549 ChemDiv3_007929 CCSc1nc2CCSc2c(=O)n1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I10 compound treatment 0.22 -0.0261 -0.82 0.194 -0.0377 -1.37 -1.5488 -0.9695 3121315 ChemDiv3_007930 CC(C)(C)C1C/C(=C\c2ccccn2)/C(=O)\C(=C/c3ccccn3)\C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I11 compound treatment 0.158 -0.0881 -2.76 0.142 -0.0897 -3.27 -4.2604 -0.9965 1726170 ChemDiv3_007931 O=C(CSc1nc2c3ccccc3[nH]c2c(=O)n1c4ccccc4)Nc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I12 compound treatment 0.131 -0.115 -3.6 0.123 -0.109 -3.96 -5.3475 -0.9989 3028550 ChemDiv3_007932 CCN(CC)c1ccc(/C=C/2\CCc3ccccc3C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I13 compound treatment 0.201 -0.0451 -1.41 0.19 -0.0417 -1.52 -2.0725 -0.9994 1390633 ChemDiv3_007933 CCOC(=O)C(C)Sc1nc2c3ccccc3[nH]c2c(=O)n1c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I14 compound treatment 0.202 -0.0441 -1.38 0.196 -0.0357 -1.3 -1.8959 -0.9995 3028551 ChemDiv3_007934 CC(C)/C=C/1\CC/C(=C\c2ccc(cc2)C(F)(F)F)/C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I15 compound treatment 0.226 -0.0201 -0.63 0.212 -0.0197 -0.72 -0.9525 -0.9979 3121316 ChemDiv3_007935 Cn1c(CSC2=NCCN2)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I16 compound treatment 0.233 -0.0131 -0.41 0.158 -0.0737 -2.68 -2.1878 -0.806 3028552 ChemDiv3_007936 CCN(CC)C(=O)c1oc2ccc(cc2c1C)S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I17 compound treatment 0.192 -0.0541 -1.69 0.214 -0.0177 -0.64 -1.6538 -0.9122 1495115 ChemDiv3_007937 COc1ccc(cc1)C2NC(C(C)C(=O)C2C)c3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I18 compound treatment 0.222 -0.0241 -0.76 0.252 0.0203 0.74 -0.0112 -0.0106 3121317 ChemDiv3_007938 CCN(CC)C(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I19 compound treatment 0.124 -0.122 -3.82 0.118 -0.114 -4.14 -5.6312 -0.9992 3028587 ChemDiv3_007939 O=C/1/C(=C\c2ccsc2)/CC\C1=C\c3ccsc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I20 compound treatment 0.243 -0.00313 -0.1 0.245 0.0133 0.48 0.2736 0.5532 3121318 ChemDiv3_007940 CC(C)CC(NC(=O)C1CCCCC1)C(=O)NC2CCC(C)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I21 compound treatment 0.207 -0.0391 -1.23 0.208 -0.0237 -0.86 -1.4762 -0.9852 3028588 ChemDiv3_007941 Fc1ccccc1/C=C/2\Cc3ccccc3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I22 compound treatment 0.266 0.0199 0.62 0.244 0.0123 0.45 0.7571 0.987 3121319 ChemDiv3_007942 CC(C)C(NC(=O)C1CCC(C)CC1)C(=O)N2CCC3(CC2)OCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I23 mock treatment 0.256 0.00987 0.31 0.203 -0.0287 -1.04 -0.52 -0.4773 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 I24 positive control 0.001 -0.245 -7.68 0.001 -0.231 -8.4 -11.3671 -0.999 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J01 compound treatment 0.206 -0.0401 -1.26 0.198 -0.0337 -1.23 -1.7558 -0.9999 3121320 ChemDiv3_007943 CCc1cccc(NC(=O)C(Cc2ccccc2)NC(=O)C3CCC(C)CC3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J02 compound treatment 0.257 0.0109 0.34 0.258 0.0263 0.96 0.9183 0.9031 3028589 ChemDiv3_007944 CCCn1c(nc2ccccc12)C(C)NC(=O)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J03 compound treatment 0.144 -0.102 -3.2 0.206 -0.0257 -0.94 -2.9226 -0.8772 3121696 ChemDiv3_007945 COc1ccc(cc1)c2[nH]c3ccccc3c2SCCNC(=O)c4ccc(OC)c(OC)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J04 compound treatment 0.221 -0.0251 -0.79 0.231 -6.87E-4 -0.03 -0.574 -0.7292 3028590 ChemDiv3_007946 CC(=C)Cn1c(CCCNC(=O)c2ccc(F)cc2)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J05 compound treatment 0.162 -0.0841 -2.63 0.169 -0.0627 -2.28 -3.4767 -0.9975 3121494 ChemDiv3_007947 Cc1[nH]c2ccccc2c1SCCNC(=O)/C=C/c3ccc4OCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J06 compound treatment 0.2 -0.0461 -1.44 0.17 -0.0617 -2.25 -2.6096 -0.9772 3028591 ChemDiv3_007948 Fc1ccc(NC(=O)CSc2oc(nc2S(=O)(=O)c3ccccc3)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J07 compound treatment 0.24 -0.00613 -0.19 0.224 -0.00769 -0.28 -0.3335 -0.983 3121495 ChemDiv3_007949 O=C1CCCC2=C1C(NC(=S)N2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J08 compound treatment 0.213 -0.0331 -1.04 0.185 -0.0467 -1.7 -1.9355 -0.9719 3121496 ChemDiv3_007950 Fc1ccc(Nc2c(nc3ccccn23)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J09 compound treatment 0.265 0.0189 0.59 0.211 -0.0207 -0.75 -0.1147 -0.1198 3028592 ChemDiv3_007951 COc1ccc(CCNc2nc(c3CC(C)CCc3n2)C(F)(F)F)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J10 compound treatment 0.2 -0.0461 -1.44 0.239 0.00731 0.27 -0.833 -0.5672 3121497 ChemDiv3_007952 COc1ccc(cc1)N2CCN(CCNC(=O)c3ccc(NC(=O)C4CCCO4)cc3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J11 compound treatment 0.19 -0.0561 -1.76 0.196 -0.0357 -1.3 -2.1616 -0.989 3121498 ChemDiv3_007953 CC1CCCCC1NC(=O)c2cc(nc3ccccc23)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J12 compound treatment 0.228 -0.0181 -0.57 0.237 0.00531 0.19 -0.2645 -0.4412 3028593 ChemDiv3_007954 O=C(Cn1c(=O)sc2ccccc12)NCc3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J13 compound treatment 0.236 -0.0101 -0.32 0.243 0.0113 0.41 0.0671 0.129 3121499 ChemDiv3_007955 CCn1cc(C(=O)NCCC2=CCCCC2)c3cc(OC)c(OC)cc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J14 compound treatment 0.21 -0.0361 -1.13 0.219 -0.0127 -0.46 -1.1265 -0.922 3028594 ChemDiv3_007956 Cc1ccn2c(NC(=O)c3ccc(C)c(C)c3)c(nc2c1)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J15 compound treatment 0.256 0.00987 0.31 0.22 -0.0117 -0.43 -0.0823 -0.1564 3121500 ChemDiv3_007957 CCn1cc(C(=O)N2CCCCC2)c3cc(OC)c(OC)cc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J16 compound treatment 0.182 -0.0641 -2.01 0.191 -0.0407 -1.48 -2.4674 -0.9888 3028595 ChemDiv3_007958 CCCn1cc(c2ccccc12)S(=O)(=O)CC(=O)Nc3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J17 compound treatment 0.192 -0.0541 -1.69 0.237 0.00531 0.19 -1.0617 -0.6224 3121501 ChemDiv3_007959 Clc1ccc(cc1)c2nc3cnccn3c2NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J18 compound treatment 0.204 -0.0421 -1.32 0.203 -0.0287 -1.04 -1.6713 -0.9933 3121502 ChemDiv3_007960 COc1ccc(Cn2c(=O)[nH]c3cc(ccc3c2=O)C(=O)NC4CCCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J19 compound treatment 0.193 -0.0531 -1.66 0.194 -0.0377 -1.37 -2.1466 -0.9954 3028596 ChemDiv3_007961 NC(=O)C[n+]1ccn2c(NC3CCCCC3)c(nc2c1)c4ccc(cc4)N5CCOCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J20 compound treatment 0.246 -1.25E-4 0.0 0.236 0.00431 0.16 0.1083 0.6893 3121503 ChemDiv3_007962 Clc1ccc(cc1)C2NC(=S)NC(c3ccc(Cl)cc3)C24C(=O)NC(=O)NC4=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J21 compound treatment 0.232 -0.0141 -0.44 0.25 0.0183 0.67 0.1587 0.1984 3121504 ChemDiv3_007963 O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J22 compound treatment 0.262 0.0159 0.5 0.222 -0.00969 -0.35 0.1021 0.1675 3028597 ChemDiv3_007964 COc1ccc(cc1)N(C)C(=O)Cc2c([nH]c3ccccc23)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J23 mock treatment 0.206 -0.0401 -1.26 0.229 -0.00269 -0.1 -0.9576 -0.7599 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 J24 positive control -0.004 -0.25 -7.83 0.001 -0.231 -8.4 -11.4778 -0.9994 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K01 compound treatment 0.19 -0.0561 -1.76 0.181 -0.0507 -1.85 -2.5478 -0.9997 3121505 ChemDiv3_007965 COc1ccccc1c2cc(nc(NCc3ccco3)n2)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K02 compound treatment 0.241 -0.00513 -0.16 0.232 3.13E-4 0.01 -0.1054 -0.6553 3028598 ChemDiv3_007966 Cn1cccc1/C=C/2\CC/C(=C\c3cccn3C)/C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K03 compound treatment 0.216 -0.0301 -0.94 0.245 0.0133 0.48 -0.3243 -0.3058 3121506 ChemDiv3_007967 O=C(CNS(=O)(=O)c1cccs1)N2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K04 compound treatment 0.193 -0.0531 -1.66 0.189 -0.0427 -1.55 -2.2754 -0.9994 3121507 ChemDiv3_007968 CN1CCCc2cc(/C=C/3\CCC(C4CCCC4)C3=O)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K05 compound treatment 0.211 -0.0351 -1.1 0.19 -0.0417 -1.52 -1.8511 -0.9875 3028599 ChemDiv3_007969 CCc1cccc(NS(=O)(=O)c2cc(Br)cc3CCN(C(=O)C4CC4)c32)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K06 compound treatment 0.166 -0.0801 -2.51 0.169 -0.0627 -2.28 -3.3881 -0.9989 3121508 ChemDiv3_007970 CCn1c2ccccc2c3cc(/C=C/4\CCC(C5CCCC5)C4=O)ccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K07 compound treatment 0.171 -0.0751 -2.35 0.179 -0.0527 -1.92 -3.02 -0.9949 3028600 ChemDiv3_007971 COc1ccccc1Nc2ncc(C(=O)N(C)c3ccc(Cl)cc3)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K08 compound treatment 0.165 -0.0811 -2.54 0.15 -0.0817 -2.97 -3.8995 -0.9969 3121509 ChemDiv3_007972 COc1ccc(OC)c(/C=C/2\CC(C/C(=C\c3cc(OC)ccc3OC)/C2=O)c4ccccc4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K09 compound treatment 0.196 -0.0501 -1.57 0.23 -0.00169 -0.06 -1.1533 -0.7342 3121510 ChemDiv3_007973 CCOc1ccc(cc1)n2c(SCC(=O)NCc3ccco3)nc4CCSc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K10 compound treatment 0.099 -0.147 -4.61 -0.009 -0.241 -8.76 -9.4546 -0.9549 3028601 ChemDiv3_007974 CCC1C/C(=C\c2sccc2C)/C(=O)\C(=C\c3sccc3C)\C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K11 compound treatment 0.174 -0.0721 -2.26 0.172 -0.0597 -2.17 -3.1338 -0.9998 1415020 ChemDiv3_007975 CCC(C)Sc1nc2c3ccccc3[nH]c2c(=O)n1c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K12 compound treatment 0.231 -0.0151 -0.47 0.22 -0.0117 -0.43 -0.6358 -0.9986 3028602 ChemDiv3_007976 Brc1csc(/C=C/2\CCC(C3CCCC3)C2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K13 compound treatment 0.218 -0.0281 -0.88 0.21 -0.0217 -0.79 -1.1811 -0.9985 3121511 ChemDiv3_007977 CSC1=NSC2=NC(=O)/C(=C\c3cccs3)/C(=N)N12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K14 compound treatment 0.184 -0.0621 -1.95 0.171 -0.0607 -2.21 -2.9381 -0.998 3027776 ChemDiv3_007978 CC1CCN(CC1)S(=O)(=O)c2ccc3oc(C(=O)NCCc4ccc(Cl)cc4)c(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K15 compound treatment 0.179 -0.0671 -2.1 0.197 -0.0347 -1.26 -2.3794 -0.9703 3121512 ChemDiv3_007979 Clc1ccccc1Cn2c(CSC3=NCCN3)nc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K16 compound treatment 0.237 -0.00913 -0.29 0.223 -0.00869 -0.32 -0.4257 -0.9987 3121513 ChemDiv3_007980 Cc1c(oc2ccc(cc12)S(=O)(=O)N3CCCC3)C(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K17 compound treatment 0.106 -0.14 -4.39 0.119 -0.113 -4.1 -6.004 -0.9994 3027777 ChemDiv3_007981 O=C/1/C(=C/c2ccco2)/CN(Cc3ccccc3)C\C1=C/c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K18 compound treatment 0.253 0.00687 0.22 0.246 0.0143 0.52 0.5207 0.9235 3121514 ChemDiv3_007982 CC1CCC(CC1)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NCc4cccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K19 compound treatment 0.257 0.0109 0.34 0.262 0.0303 1.1 1.0212 0.8841 3027778 ChemDiv3_007983 O=C/1/C(=C/c2ccc3nccnc3c2)/CCC\C1=C/c4ccc5nccnc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K20 compound treatment 0.261 0.0149 0.47 0.265 0.0333 1.21 1.1871 0.9136 3121515 ChemDiv3_007984 CC(C)CC(NC(=O)C1CCCCC1)C(=O)N2CCN(CC2)c3ccccc3F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K21 compound treatment 0.18 -0.0661 -2.07 0.169 -0.0627 -2.28 -3.0782 -0.9988 3027779 ChemDiv3_007985 CCc1ccc(/C=C/2\Cc3ccccc3C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K22 compound treatment 0.219 -0.0271 -0.85 0.181 -0.0507 -1.85 -1.9056 -0.938 3121516 ChemDiv3_007986 CC(C)C(NC(=O)c1ccc(cc1)C2(CC3CC4CC(C3)C2)C4)C(=O)N(C)Cc5ccco5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K23 mock treatment 0.199 -0.0471 -1.48 0.239 0.00731 0.27 -0.8552 -0.5703 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 K24 positive control 0.007 -0.239 -7.49 0.001 -0.231 -8.4 -11.2342 -0.9984 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L01 compound treatment 0.263 0.0169 0.53 0.244 0.0123 0.45 0.6907 0.9967 3027780 ChemDiv3_007987 Fc1ccc(cc1)S(=O)(=O)N2CCCCC2C(=O)N3CCN(CC3)c4ccccc4F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L02 compound treatment 0.238 -0.00813 -0.25 0.274 0.0423 1.54 0.9095 0.5824 3121517 ChemDiv3_007988 COCC(=O)NC(C)c1nc2ccccc2n1Cc3cc(C)ccc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L03 compound treatment 0.149 -0.0971 -3.04 0.154 -0.0777 -2.83 -4.1508 -0.9993 3121518 ChemDiv3_007989 Brc1ccc(cc1)c2[nH]c3ccccc3c2SCCNC(=O)c4ccncc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L04 compound treatment 0.259 0.0129 0.4 0.26 0.0283 1.03 1.014 0.9161 3027781 ChemDiv3_007990 COc1ccccc1C(=O)NCCCc2nc3ccccc3n2CC(=C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L05 compound treatment 0.2 -0.0461 -1.44 0.185 -0.0467 -1.7 -2.2234 -0.9967 3121519 ChemDiv3_007991 COc1cccc(C(=O)NCCSc2c[nH]c3ccccc23)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L06 compound treatment 0.188 -0.0581 -1.82 0.158 -0.0737 -2.68 -3.1842 -0.9821 3121697 ChemDiv3_007992 CCOc1ccc(NC(=O)CSc2oc(nc2S(=O)(=O)c3ccccc3)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L07 compound treatment 0.241 -0.00513 -0.16 0.192 -0.0397 -1.45 -1.1353 -0.7808 3027782 ChemDiv3_007993 CCc1ccc(cc1)C2NC(=O)NC3=C2C(=O)CC(C)(C)C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L08 compound treatment 0.232 -0.0141 -0.44 0.2 -0.0317 -1.15 -1.1286 -0.9134 3121698 ChemDiv3_007994 C1CN(CCO1)c2ccc(cc2)c3nc4ccccn4c3Nc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L09 compound treatment 0.219 -0.0271 -0.85 0.242 0.0103 0.38 -0.3351 -0.3608 3027783 ChemDiv3_007995 CC1CCc2nc(nc(c2C1)C(F)(F)F)S(=O)(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L10 compound treatment 0.254 0.00787 0.25 0.257 0.0253 0.92 0.8261 0.8658 3121699 ChemDiv3_007996 CCC(=O)N1CCc2cc(Br)cc(c12)S(=O)(=O)CCC(=O)NCC3CCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L11 compound treatment 0.155 -0.0911 -2.85 0.146 -0.0857 -3.12 -4.2239 -0.999 3027784 ChemDiv3_007997 CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(nc3ccccc23)c4cccs4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L12 compound treatment 0.226 -0.0201 -0.63 0.227 -0.00469 -0.17 -0.5663 -0.8674 3121700 ChemDiv3_007998 COc1ccc(CC(=O)Nc2c(nc3ccccn23)c4ccc(F)cc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L13 compound treatment 0.263 0.0169 0.53 0.246 0.0143 0.52 0.7421 1.0 3121701 ChemDiv3_007999 CCn1cc(C(=O)Nc2cccc(OC)c2)c3cc(OC)c(OC)cc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L14 compound treatment 0.248 0.00187 0.06 0.204 -0.0277 -1.01 -0.6713 -0.6648 3027785 ChemDiv3_008000 CCC(CC)C(=O)Nc1c(nc2cc(C)ccn12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L15 compound treatment 0.26 0.0139 0.43 0.263 0.0313 1.14 1.1134 0.9126 3121702 ChemDiv3_008001 COc1cc2c(cn(CC(C)C)c(=O)c2cc1OC)C(=O)Nc3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L16 compound treatment 0.17 -0.0761 -2.38 0.192 -0.0397 -1.45 -2.7074 -0.9712 3027786 ChemDiv3_008002 Fc1cccc(Cn2cc(c3ccccc23)S(=O)(=O)CC(=O)NC4CCCCC4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L17 compound treatment 0.239 -0.00713 -0.22 0.244 0.0123 0.45 0.1592 0.318 3121703 ChemDiv3_008003 Cc1ccc(o1)c2nc3cnccn3c2NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L18 compound treatment 0.183 -0.0631 -1.98 0.168 -0.0637 -2.32 -3.0375 -0.9968 3121704 ChemDiv3_008004 COc1ccc(Cn2c(=O)[nH]c3cc(ccc3c2=O)C(=O)NCc4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L19 compound treatment 0.181 -0.0651 -2.04 0.192 -0.0397 -1.45 -2.4638 -0.9858 3027787 ChemDiv3_008005 COc1ccc(Cl)cc1N2C(=O)C3C(NN(C3C2=O)C(=O)c4ccc(C)cc4)c5ccccc5F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L20 compound treatment 0.258 0.0119 0.37 0.253 0.0213 0.78 0.8117 0.9432 3121705 ChemDiv3_008006 O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L21 compound treatment 0.24 -0.00613 -0.19 0.221 -0.0107 -0.39 -0.4108 -0.9469 3121706 ChemDiv3_008007 CC1CCCCC1NC(=O)CCCn2c(=O)[nH]c3ccsc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L22 compound treatment 0.221 -0.0251 -0.79 0.243 0.0113 0.41 -0.2651 -0.2985 3027788 ChemDiv3_008008 CNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc3cc(OC)c(OC)c(OC)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L23 mock treatment 0.189 -0.0571 -1.79 0.243 0.0113 0.41 -0.9736 -0.5304 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 L24 positive control 0.0 -0.246 -7.71 0.0 -0.232 -8.44 -11.4149 -0.999 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M01 compound treatment 0.253 0.00687 0.22 0.231 -6.87E-4 -0.03 0.1345 0.6207 3121707 ChemDiv3_008009 COc1ccc(cc1OC)c2cc(nc(n2)N3CCc4ccccc4C3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M02 compound treatment 0.218 -0.0281 -0.88 0.232 3.13E-4 0.01 -0.6147 -0.6979 3121708 ChemDiv3_008010 CSc1ccc(/C=C/2\CC/C(=C\c3ccc(SC)cc3)/C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M03 compound treatment 0.253 0.00687 0.22 0.246 0.0143 0.52 0.5207 0.9235 3027789 ChemDiv3_008011 CCC1CCCCN1S(=O)(=O)c2cc(Br)cc3CCN(C(=O)CC)c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M04 compound treatment 0.177 -0.0691 -2.16 0.166 -0.0657 -2.39 -3.2218 -0.9988 3121709 ChemDiv3_008012 CCc1ccc(/C=C/2\CCc3ccccc3C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M05 compound treatment 0.173 -0.0731 -2.29 0.18 -0.0517 -1.88 -2.9499 -0.9953 3027790 ChemDiv3_008013 Clc1ccccc1CCNS(=O)(=O)c2cc(Br)cc3CCN(C(=O)C4CC4)c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M06 compound treatment 0.18 -0.0661 -2.07 0.141 -0.0907 -3.3 -3.7991 -0.9747 3121710 ChemDiv3_008014 CC(C)Cc1nn(cc1/C=C/2\CCC(C3CCCC3)C2=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M07 compound treatment 0.227 -0.0191 -0.6 0.199 -0.0327 -1.19 -1.2651 -0.9495 3121711 ChemDiv3_008015 COc1cc(cc(OC)c1OC)C(=O)Nc2ccc3nc(cc(C)c3c2)N4CCN(C)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M08 compound treatment 0.053 -0.193 -6.05 0.057 -0.175 -6.36 -8.7738 -0.9997 3027791 ChemDiv3_008016 CC(C)(C)C1C/C(=C\c2ccco2)/C(=O)\C(=C/c3ccco3)\C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M09 compound treatment 0.243 -0.00313 -0.1 0.255 0.0233 0.85 0.531 0.6215 3121712 ChemDiv3_008017 CCOC(=O)C(C)(C)Sc1nc2CCSc2c(=O)n1c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M10 compound treatment 0.309 0.0629 1.97 0.213 -0.0187 -0.68 0.911 0.4373 3121713 ChemDiv3_008018 COc1ccc(/C=C/2\CC/C(=C\c3ccc(OC)c(Cn4cccn4)c3)/C2=O)cc1Cn5cccn5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M11 compound treatment 0.206 -0.0401 -1.26 0.2 -0.0317 -1.15 -1.7043 -0.9991 1638612 ChemDiv3_008019 Cc1ccc(cc1)n2c(SCC(=O)N3CCCCC3)nc4c5ccccc5[nH]c4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M12 compound treatment 0.137 -0.109 -3.42 0.099 -0.133 -4.83 -5.8325 -0.9856 3027839 ChemDiv3_008020 Brc1csc(/C=C/2\CCC/C(=C\c3cc(Br)cs3)/C2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M13 compound treatment 0.22 -0.0261 -0.82 0.152 -0.0797 -2.9 -2.6302 -0.8725 3121714 ChemDiv3_008021 CCSC1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)c(Cl)c3)/C(=N)N12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M14 compound treatment 0.181 -0.0651 -2.04 0.183 -0.0487 -1.77 -2.6956 -0.9976 3027840 ChemDiv3_008022 CN(C1CCCCC1)S(=O)(=O)c2ccc3oc(C(=O)NCc4ccccc4)c(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M15 compound treatment 0.224 -0.0221 -0.69 0.199 -0.0327 -1.19 -1.3315 -0.9668 3121715 ChemDiv3_008023 CCOc1ccc(cc1)N2C(=O)C(CC(=O)Nc3ccccc3)N(CCN4CCN(C)CC4)C2=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M16 compound treatment 0.183 -0.0631 -1.98 0.252 0.0203 0.74 -0.8747 -0.4145 3027841 ChemDiv3_008024 CC(C)NC(=O)c1oc2ccc(cc2c1C)S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M17 compound treatment 0.199 -0.0471 -1.48 0.155 -0.0767 -2.79 -3.0179 -0.9556 3121716 ChemDiv3_008025 Clc1cccc(/C=C/2\CC/C(=C\c3cccc(Cl)c3)/C2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M18 compound treatment 0.216 -0.0301 -0.94 0.187 -0.0447 -1.63 -1.8176 -0.9664 3121717 ChemDiv3_008026 CC1CCC(CC1)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC4CCCCC4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M19 compound treatment 0.228 -0.0181 -0.57 0.227 -0.00469 -0.17 -0.522 -0.8808 3027842 ChemDiv3_008027 CCOc1ccc(/C=C/2\CC/C(=C\c3ccc(OCC)cc3)/C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M20 compound treatment 0.195 -0.0511 -1.6 0.188 -0.0437 -1.59 -2.2568 -1.0 3121718 ChemDiv3_008028 CCc1cccc(NC(=O)C(CC(C)C)NC(=O)C2CCCCC2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M21 compound treatment 0.206 -0.0401 -1.26 0.19 -0.0417 -1.52 -1.9618 -0.9956 3027843 ChemDiv3_008029 O=C1/C(=C/c2ccsc2)/Cc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M22 compound treatment 0.211 -0.0351 -1.1 0.246 0.0143 0.52 -0.4092 -0.3362 3121719 ChemDiv3_008030 COc1ccc(cc1OC)S(=O)(=O)N2CCCCC2C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M23 mock treatment 0.258 0.0119 0.37 0.243 0.0113 0.41 0.5542 0.9987 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 M24 positive control 0.001 -0.245 -7.68 0.0 -0.232 -8.44 -11.3928 -0.9989 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N01 compound treatment 0.199 -0.0471 -1.48 0.19 -0.0417 -1.52 -2.1168 -0.9999 3027844 ChemDiv3_008031 COc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c3ccc(cc3)C(C)(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N02 compound treatment 0.242 -0.00413 -0.13 0.254 0.0223 0.81 0.4831 0.5873 3121720 ChemDiv3_008032 CCC(=O)NC(C)c1nc2ccccc2n1CC=C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N03 compound treatment 0.183 -0.0631 -1.98 0.189 -0.0427 -1.55 -2.4968 -0.9929 3121721 ChemDiv3_008033 COc1ccc(CC(=O)NCCSc2c([nH]c3ccccc23)c4ccccc4)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N04 compound treatment 0.245 -0.00113 -0.04 0.221 -0.0107 -0.39 -0.3001 -0.768 3027845 ChemDiv3_008034 COc1ccccc1C(=O)NCCCc2nc3ccccc3[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N05 compound treatment 0.223 -0.0231 -0.72 0.205 -0.0267 -0.97 -1.1992 -0.9895 3121722 ChemDiv3_008035 CCC(=O)NCCSc1c[nH]c2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N06 compound treatment 0.241 -0.00513 -0.16 0.229 -0.00269 -0.1 -0.1827 -0.9719 3122110 ChemDiv3_008036 Clc1ccc(cc1)S(=O)(=O)c2nc(oc2SCC(=O)NCC3CCCO3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N07 compound treatment 0.21 -0.0361 -1.13 0.205 -0.0267 -0.97 -1.487 -0.9971 3027846 ChemDiv3_008037 Nc1n[nH]c2nc(nc(c3ccccc3)c12)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N08 compound treatment 0.208 -0.0381 -1.19 0.262 0.0303 1.1 -0.0637 -0.0392 3121904 ChemDiv3_008038 CCCNC(=O)CSc1nc2nc(C)c(Cc3cccc(C)c3)c(C)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N09 compound treatment 0.202 -0.0441 -1.38 0.179 -0.0527 -1.92 -2.3336 -0.987 3027847 ChemDiv3_008039 Brc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c3cccs3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N10 compound treatment 0.152 -0.0941 -2.95 0.166 -0.0657 -2.39 -3.7754 -0.9946 3121905 ChemDiv3_008040 Clc1ccc(cc1)n2cc(nc2S(=O)(=O)CC(=O)Nc3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N11 compound treatment 0.158 -0.0881 -2.76 0.144 -0.0877 -3.19 -4.2089 -0.9974 3121906 ChemDiv3_008041 O=C(Nc1ccc(cc1)S(=O)(=O)N2CCCCC2)c3cc(nc4ccccc34)c5cccs5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N12 compound treatment 0.162 -0.0841 -2.63 0.156 -0.0757 -2.76 -3.8114 -0.9997 3027848 ChemDiv3_008042 Fc1ccc(cc1)c2nc3ccccn3c2NC(=O)COc4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N13 compound treatment 0.265 0.0189 0.59 0.164 -0.0677 -2.46 -1.3248 -0.5227 3121907 ChemDiv3_008043 CCC(C)NC(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N14 compound treatment 0.215 -0.0311 -0.97 0.223 -0.00869 -0.32 -0.9128 -0.8909 3027849 ChemDiv3_008044 CCC(C(=O)Nc1c(nc2cc(C)ccn12)c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N15 compound treatment 0.226 -0.0201 -0.63 0.267 0.0353 1.29 0.4636 0.3237 3121908 ChemDiv3_008045 COc1cc2c(cn(CC(C)C)c(=O)c2cc1OC)C(=O)N3CCN(CC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N16 compound treatment 0.177 -0.0691 -2.16 0.165 -0.0667 -2.43 -3.2476 -0.9984 3121909 ChemDiv3_008046 Cc1ccccc1Cn2cc(c3ccccc23)S(=O)(=O)CC(=O)Nc4ccc5OCCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N17 compound treatment 0.204 -0.0421 -1.32 0.186 -0.0457 -1.66 -2.109 -0.9934 3027850 ChemDiv3_008047 Cc1ccccc1Nc2c(nc3c[n+](CC(=O)N)ccn23)c4ccsc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N18 compound treatment 0.239 -0.00713 -0.22 0.204 -0.0277 -1.01 -0.8706 -0.8432 3121910 ChemDiv3_008048 CCC(C)NC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N19 compound treatment 0.21 -0.0361 -1.13 0.2 -0.0317 -1.15 -1.6157 -1.0 3027851 ChemDiv3_008049 Cc1cccc(N2CCN(CC2)C(=O)Cc3ccc(cc3)n4c(=O)[nH]c5ccsc5c4=O)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N20 compound treatment 0.235 -0.0111 -0.35 0.222 -0.00969 -0.35 -0.4958 -1.0 3121911 ChemDiv3_008050 CCc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N21 compound treatment 0.242 -0.00413 -0.13 0.209 -0.0227 -0.83 -0.6755 -0.8079 3121912 ChemDiv3_008051 Cc1ccc(CCNC(=O)C2CCC(Cn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N22 compound treatment 0.154 -0.0921 -2.88 0.166 -0.0657 -2.39 -3.7311 -0.9957 3027852 ChemDiv3_008052 COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)NC4CCCCC4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N23 mock treatment 0.267 0.0209 0.65 0.248 0.0163 0.59 0.8822 0.9989 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 N24 positive control 0.002 -0.244 -7.64 0.001 -0.231 -8.4 -11.3449 -0.9989 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O01 compound treatment 0.246 -1.25E-4 0.0 0.237 0.00531 0.19 0.134 0.6927 3121913 ChemDiv3_008053 COc1ccc(cc1OC)c2cc(nc(NC(C)c3ccccc3)n2)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O02 compound treatment 0.269 0.0229 0.72 0.271 0.0393 1.43 1.5187 0.9488 3027853 ChemDiv3_008054 CC1C/C(=C\c2cccn2C)/C(=O)\C(=C/c3cccn3C)\C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O03 compound treatment 0.238 -0.00813 -0.25 0.216 -0.0157 -0.57 -0.5838 -0.9336 3121914 ChemDiv3_008055 CCCNS(=O)(=O)c1cc(Br)cc2CCN(C(=O)CC)c21 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O04 compound treatment 0.19 -0.0561 -1.76 0.181 -0.0507 -1.85 -2.5478 -0.9997 3121915 ChemDiv3_008056 COc1cc(/C=C/2\CCc3ccccc3C2=O)ccc1OCCC(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O05 compound treatment 0.259 0.0129 0.4 0.263 0.0313 1.14 1.0913 0.9024 3027854 ChemDiv3_008057 CCN(c1ccc(C)c(C)c1)S(=O)(=O)c2cc(Br)cc3CC(C)N(C(=O)C)c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O06 compound treatment 0.181 -0.0651 -2.04 0.156 -0.0757 -2.76 -3.3907 -0.989 3121916 ChemDiv3_008058 Cc1cc(/C=C/2\CCC(C3CCCC3)C2=O)c(C)n1c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O07 compound treatment 0.228 -0.0181 -0.57 0.23 -0.00169 -0.06 -0.4448 -0.7791 3121917 ChemDiv3_008059 CN1CCN(CC1)c2cc(C)c3cc(NC(=O)C4CCC(CC4)C(C)(C)C)ccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O08 compound treatment 0.267 0.0209 0.65 0.255 0.0233 0.85 1.0624 0.9917 3121918 ChemDiv3_008060 COc1cccc(/C=C/2\CC(C/C(=C/c3cccc(OC)c3OC)/C2=O)C(C)(C)C)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O09 compound treatment 0.238 -0.00813 -0.25 0.231 -6.87E-4 -0.03 -0.1976 -0.7729 3027902 ChemDiv3_008061 Clc1ccc(cc1)n2c(SCC(=O)Nc3nccs3)nc4CCSc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O10 compound treatment 0.169 -0.0771 -2.42 0.101 -0.131 -4.76 -5.0725 -0.9506 3121919 ChemDiv3_008062 Fc1ccc(/C=C/2\CCC/C(=C\c3ccc(F)c(F)c3)/C2=O)cc1F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O11 compound treatment 0.201 -0.0451 -1.41 0.204 -0.0277 -1.01 -1.712 -0.9863 1129536 ChemDiv3_008063 CCCSc1nc2c3ccccc3[nH]c2c(=O)n1c4cc(C)cc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O12 compound treatment 0.223 -0.0231 -0.72 0.207 -0.0247 -0.9 -1.1477 -0.9943 3121920 ChemDiv3_008064 CN1C/2CCC1/C(=C/c3ccccc3)/C(=O)\C2=C\c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O13 compound treatment 0.184 -0.0621 -1.95 0.209 -0.0227 -0.83 -1.9597 -0.9272 1241030 ChemDiv3_008065 COc1ccc(cc1)C(O)C(Nc2ccccc2)c3nc4ccccc4n3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O14 compound treatment 0.26 0.0139 0.43 0.243 0.0113 0.41 0.5985 0.9996 3027903 ChemDiv3_008066 CN(C1CCCCC1)S(=O)(=O)c2ccc3oc(C(=O)NC4CCCC4)c(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O15 compound treatment 0.25 0.00387 0.12 0.266 0.0343 1.25 0.9692 0.7721 3121921 ChemDiv3_008067 CCN1C(=O)C(CC(=O)Nc2ccc(Br)cc2)N(CCNC(=O)C)C1=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O16 compound treatment 0.259 0.0129 0.4 0.263 0.0313 1.14 1.0913 0.9024 3027904 ChemDiv3_008068 CN(Cc1ccccc1)C(=O)C2C(N(C)C(=O)c3ccccc23)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O17 compound treatment 0.263 0.0169 0.53 0.263 0.0313 1.14 1.1798 0.9389 3121922 ChemDiv3_008069 O=C/1/C(=C/c2cccnc2)/CC\C1=C/c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O18 compound treatment 0.258 0.0119 0.37 0.237 0.00531 0.19 0.3997 0.9536 3121923 ChemDiv3_008070 CC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NC2CCC(C)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O19 compound treatment 0.061 -0.185 -5.8 0.041 -0.191 -6.94 -9.0087 -0.996 3027905 ChemDiv3_008071 Brc1ccc(/C=C\2/CC\C(=C\c3ccc(Br)o3)\C2=O)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O20 compound treatment 0.261 0.0149 0.47 0.234 0.00231 0.08 0.3889 0.8216 3121924 ChemDiv3_008072 CC(C)CC(NC(=O)C1CCCCC1)C(=O)NCc2ccccn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O21 compound treatment 0.185 -0.0611 -1.91 0.212 -0.0197 -0.72 -1.8603 -0.9102 3027906 ChemDiv3_008073 CN1CCCc2cc(/C=C/3\Cc4ccccc4C3=O)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O22 compound treatment 0.265 0.0189 0.59 0.256 0.0243 0.89 1.0439 0.9807 1198561 ChemDiv3_008074 OC(=O)C1CCCCN1S(=O)(=O)c2cccc3nsnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O23 mock treatment 0.266 0.0199 0.62 0.258 0.0263 0.96 1.1175 0.9782 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 O24 positive control 0.002 -0.244 -7.64 0.002 -0.23 -8.36 -11.3192 -0.999 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P01 compound treatment 0.236 -0.0101 -0.32 0.25 0.0183 0.67 0.2473 0.3349 3121925 ChemDiv3_008075 CC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NCc2ccccn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P02 compound treatment 0.266 0.0199 0.62 0.26 0.0283 1.03 1.169 0.9708 3027907 ChemDiv3_008076 CCCC(=O)NCCc1nc2ccccc2n1CCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P03 compound treatment 0.139 -0.107 -3.35 0.142 -0.0897 -3.27 -4.6811 -0.9999 3121926 ChemDiv3_008077 COc1ccc(cc1)c2[nH]c3ccccc3c2SCCNC(=O)c4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P04 compound treatment 0.202 -0.0441 -1.38 0.197 -0.0347 -1.26 -1.8701 -0.999 3027908 ChemDiv3_008078 Cn1c(nc2ccccc12)C(Cc3ccccc3)NC(=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P05 compound treatment 0.255 0.00887 0.28 0.243 0.0113 0.41 0.4878 0.9817 3121927 ChemDiv3_008079 Cc1[nH]c2ccccc2c1SCCNC(=O)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P06 compound treatment 0.25 0.00387 0.12 0.224 -0.00769 -0.28 -0.1121 -0.3675 3121928 ChemDiv3_008080 Cc1ccc(cc1)c2nc(c(SCC(=O)N)o2)S(=O)(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P07 compound treatment 0.189 -0.0571 -1.79 0.232 3.13E-4 0.01 -1.2568 -0.7026 3027909 ChemDiv3_008081 CC(C)c1ccc(cc1)c2nc(nc3nn4c(C)cc(C)nc4c23)N5CCOCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P08 compound treatment 0.266 0.0199 0.62 0.259 0.0273 0.99 1.1433 0.9745 3122111 ChemDiv3_008082 CC1CCCC(NC(=O)CSc2nc3nc(C)c(Cc4ccccc4Cl)c(C)n3n2)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P09 compound treatment 0.251 0.00487 0.15 0.234 0.00231 0.08 0.1675 0.9607 3027910 ChemDiv3_008083 CC1CCCN(C1)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P10 compound treatment 0.26 0.0139 0.43 0.256 0.0243 0.89 0.9332 0.9463 3122112 ChemDiv3_008084 CC(=O)NC1=NN(C(S1)/C=C/c2ccccc2)C(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P11 compound treatment 0.128 -0.118 -3.7 0.119 -0.113 -4.1 -5.5169 -0.9987 3122113 ChemDiv3_008085 O=C(NCCN1CCCc2ccccc12)c3cc(nc4ccccc34)c5cccs5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P12 compound treatment 0.241 -0.00513 -0.16 0.195 -0.0367 -1.34 -1.0581 -0.7864 3027911 ChemDiv3_008086 Fc1ccc(cc1)c2nc3ccccn3c2NC(=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P13 compound treatment 0.205 -0.0411 -1.29 0.249 0.0173 0.63 -0.4649 -0.3242 3122114 ChemDiv3_008087 CCn1cc(C(=O)N(C)C2CCCCC2)c3cc(OC)c(OC)cc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P14 compound treatment 0.25 0.00387 0.12 0.23 -0.00169 -0.06 0.0424 0.3114 3027912 ChemDiv3_008088 COc1ccc(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P15 compound treatment 0.244 -0.00213 -0.07 0.275 0.0433 1.58 1.0681 0.6767 3122115 ChemDiv3_008089 COc1ccc(CCNC(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P16 compound treatment 0.26 0.0139 0.43 0.258 0.0263 0.96 0.9847 0.936 3027913 ChemDiv3_008090 Clc1ccc(Cn2cc(c3ccccc23)S(=O)(=O)CC(=O)N4CCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P17 compound treatment 0.253 0.00687 0.22 0.246 0.0143 0.52 0.5207 0.9235 3122116 ChemDiv3_008091 COc1ccc(Nc2c(nc3cnccn23)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P18 compound treatment 0.244 -0.00213 -0.07 0.253 0.0213 0.78 0.5017 0.6441 3122117 ChemDiv3_008092 CCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P19 compound treatment 0.227 -0.0191 -0.6 0.195 -0.0367 -1.34 -1.3681 -0.9345 3027914 ChemDiv3_008093 Clc1ccc(CNC(=O)c2ccc(Cn3c(=O)[nH]c4ccsc4c3=O)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P20 compound treatment 0.266 0.0199 0.62 0.234 0.00231 0.08 0.4996 0.7955 3122118 ChemDiv3_008094 OC(=O)c1[nH]c2ccccc2c1CC(=O)N3CCN(CC3)c4ccccc4F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P21 compound treatment 0.203 -0.0431 -1.35 0.236 0.00431 0.16 -0.8438 -0.6207 3027915 ChemDiv3_008095 Cc1ccc(NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P22 compound treatment 0.161 -0.0851 -2.67 0.155 -0.0767 -2.79 -3.8593 -0.9997 3122119 ChemDiv3_008096 COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc4cccc(C)c4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P23 mock treatment 0.266 0.0199 0.62 0.252 0.0203 0.74 0.9631 0.9963 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2023 P24 positive control 0.003 -0.243 -7.61 0.002 -0.23 -8.36 -11.297 -0.9989 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A01 compound treatment 0.224 -0.00856 -0.27 0.199 -0.0515 -1.87 -1.5147 -0.8001 3122120 ChemDiv3_008097 CCNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc3ccc4c(C)cc(=O)oc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A02 compound treatment 0.197 -0.0356 -1.11 0.22 -0.0305 -1.11 -1.5718 -1.0 3027916 ChemDiv3_008098 COc1ccc(cc1OC)c2csc3ncc(c(=O)n23)S(=O)(=O)c4ccc(F)c(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A03 compound treatment 0.231 -0.00156 -0.05 0.235 -0.0155 -0.56 -0.4328 -0.7657 3122121 ChemDiv3_008099 Cc1sc2n(CC(=O)NC3CCCCC3)c(=O)n(c4ccc(Cl)cc4)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A04 compound treatment 0.085 -0.148 -4.62 0.079 -0.171 -6.24 -7.6821 -0.989 1870274 ChemDiv3_008100 Fc1ccc(cc1)C2CC(=Nc3nc(cn23)c4ccccc4)c5ccc(Cl)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A05 compound treatment 0.232 -5.62E-4 -0.02 0.243 -0.00747 -0.27 -0.2047 -0.7513 3122122 ChemDiv3_008101 O=C(Cn1c(=O)[nH]c2ccsc2c1=O)NC3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A06 compound treatment 0.221 -0.0116 -0.36 0.221 -0.0295 -1.07 -1.0147 -0.8961 3027917 ChemDiv3_008102 CC(C)CC1CC(=O)NC(=N1)N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A07 compound treatment 0.188 -0.0446 -1.4 0.193 -0.0575 -2.09 -2.4663 -0.9806 3122123 ChemDiv3_008103 Nc1c(nnn1c2ccc(OC(F)(F)F)cc2)S(=O)(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A08 compound treatment 0.15 -0.0826 -2.59 0.15 -0.1 -3.66 -4.4148 -0.9856 3027963 ChemDiv3_008104 CCN(c1ccccc1)S(=O)(=O)c2ccc(CC(C)C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A09 compound treatment 0.154 -0.0786 -2.46 0.158 -0.0925 -3.37 -4.1203 -0.9881 3122124 ChemDiv3_008105 CCN(c1ccccc1)c2nc3ccsc3c(=O)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A10 compound treatment 0.232 -5.62E-4 -0.02 0.229 -0.0215 -0.78 -0.5652 -0.7229 3027964 ChemDiv3_008106 C=CCNS(=O)(=O)c1cccs1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A11 compound treatment 0.222 -0.0106 -0.33 0.225 -0.0255 -0.93 -0.8896 -0.9036 3122125 ChemDiv3_008107 COC(=O)c1sccc1NC(=S)Nc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A12 compound treatment 0.183 -0.0496 -1.55 0.183 -0.0675 -2.46 -2.8345 -0.9755 1255510 ChemDiv3_008108 COc1ccccc1N2CCN(CC2)S(=O)(=O)c3ccc(Cl)s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A13 compound treatment 0.21 -0.0226 -0.71 0.21 -0.0405 -1.47 -1.5415 -0.9433 3122126 ChemDiv3_008109 COc1ccc(cc1)N2CCN(CCCn3c(NN)nc4ccsc4c3=O)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A14 compound treatment 0.215 -0.0176 -0.55 0.224 -0.0265 -0.96 -1.0703 -0.9646 3122127 ChemDiv3_008110 COc1ccc(CNC(=O)c2cc(=O)[nH]c3ccc(cc23)S(=O)(=O)N4CCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A15 compound treatment 0.223 -0.00956 -0.3 0.23 -0.0205 -0.75 -0.7387 -0.9198 3027965 ChemDiv3_008111 COc1ccc(Cl)cc1NC2=NC3CS(=O)(=O)CC3S2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A16 compound treatment 0.255 0.0224 0.7 0.261 0.0105 0.38 0.768 0.9595 3122128 ChemDiv3_008112 CC1(C)CC(=O)c2cc(OCC(=O)NCCN3CCOCC3)ccc2O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A17 compound treatment 0.242 0.00944 0.3 0.245 -0.00547 -0.2 0.0682 0.1915 3027966 ChemDiv3_008113 CCOC(=O)C1=C(Cn2nnc(C(=O)OC)c2C(=O)OC)NC(=O)NC1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A18 compound treatment 0.131 -0.102 -3.18 0.131 -0.119 -4.35 -5.3247 -0.9882 3122129 ChemDiv3_008114 CCN(CC)c1ccc(CNc2ccc3n(cnc3c2)C(C)(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A19 compound treatment 0.258 0.0254 0.8 0.265 0.0145 0.53 0.9374 0.9803 3122130 ChemDiv3_008115 COc1cc2nc(n3nc(C)cc3C)n4nc(nc4c2cc1OC)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A20 compound treatment 0.236 0.00344 0.11 0.228 -0.0225 -0.82 -0.5023 -0.6088 3027967 ChemDiv3_008116 Cc1nc2c(cnn2c(O)c1Cc3ccccc3F)C(=O)NC4CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A21 compound treatment 0.188 -0.0446 -1.4 0.197 -0.0535 -1.95 -2.3633 -0.9867 3122131 ChemDiv3_008117 O=c1oc2ccccc2cc1c3nc(no3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A22 compound treatment 0.217 -0.0156 -0.49 0.225 -0.0255 -0.93 -1.0003 -0.9549 3027968 ChemDiv3_008118 CN(c1cccc(C)c1)S(=O)(=O)c2ccc3NC(=O)CCc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A23 mock treatment 0.243 0.0104 0.33 0.158 -0.0925 -3.37 -2.1496 -0.6355 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 A24 positive control 0.003 -0.23 -7.19 0.0 -0.25 -9.12 -11.5317 -0.9931 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B01 compound treatment 0.232 -5.62E-4 -0.02 0.2 -0.0505 -1.84 -1.3118 -0.7139 3122132 ChemDiv3_008119 CCCNS(=O)(=O)c1cccc2cccnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B02 compound treatment 0.254 0.0214 0.67 0.243 -0.00747 -0.27 0.2824 0.39 3122133 ChemDiv3_008120 O=C(Nc1cccnc1)c2noc3CCCCc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B03 compound treatment 0.208 -0.0246 -0.77 0.172 -0.0785 -2.86 -2.5641 -0.8666 3027969 ChemDiv3_008121 Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)C3CCN(CC3)S(=O)(=O)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B04 compound treatment 0.213 -0.0196 -0.61 0.215 -0.0355 -1.29 -1.3463 -0.9419 3122134 ChemDiv3_008122 CCCNC(=O)c1noc-2c1CCc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B05 compound treatment 0.163 -0.0696 -2.18 0.186 -0.0645 -2.35 -3.2001 -0.9993 3122135 ChemDiv3_008123 FC(F)(F)c1cccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B06 compound treatment 0.26 0.0274 0.86 0.243 -0.00747 -0.27 0.4153 0.4608 3027970 ChemDiv3_008124 COCC(C)NC(=O)c1noc-2c1CCc3cc(OC)ccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B07 compound treatment 0.179 -0.0536 -1.68 0.163 -0.0875 -3.18 -3.438 -0.9551 3122136 ChemDiv3_008125 Fc1ccc(cc1)c2cc(no2)C(=O)N3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B08 compound treatment 0.104 -0.129 -4.03 0.147 -0.103 -3.77 -5.5106 -0.9995 3122137 ChemDiv3_008126 CCc1ccc(NC(=O)CCC(=O)Nc2ccc3nc(cc(C)c3c2)N4CCCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B09 compound treatment 0.239 0.00644 0.2 0.241 -0.00947 -0.34 -0.1012 -0.2534 3027971 ChemDiv3_008127 COc1ccc(cc1)c2cc(no2)C(=O)N3CCN(C)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B10 compound treatment 0.159 -0.0736 -2.3 0.175 -0.0755 -2.75 -3.5719 -0.9962 3027972 ChemDiv3_008128 COc1ccc(cc1)c2cn(c3ccc(Br)cc3)c(=O)[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B11 compound treatment 0.181 -0.0516 -1.61 0.178 -0.0725 -2.64 -3.0075 -0.9722 3122534 ChemDiv3_008129 COc1ccccc1c2cc(no2)C(=O)NCc3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B12 compound treatment 0.233 4.38E-4 0.01 0.24 -0.0105 -0.38 -0.2598 -0.6812 3122319 ChemDiv3_008130 CCC(C)NC(=O)c1cn(CCOC)c(=O)c2n(C)c3ccccc3c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B13 compound treatment 0.216 -0.0166 -0.52 0.208 -0.0425 -1.55 -1.4601 -0.8953 3027973 ChemDiv3_008131 O=C(NC1CCCCC1)c2cc(on2)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B14 compound treatment 0.168 -0.0646 -2.02 0.17 -0.0805 -2.93 -3.5013 -0.9836 3122320 ChemDiv3_008132 Cc1cccc(C)c1Nc2c(nc3[nH]cnn23)c4cc(Br)ccc4O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B15 compound treatment 0.227 -0.00556 -0.17 0.204 -0.0465 -1.69 -1.3195 -0.7758 3027974 ChemDiv3_008133 COCC(C)NC(=O)c1cc(on1)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B16 compound treatment 0.253 0.0204 0.64 0.255 0.00453 0.17 0.5692 0.8613 3122321 ChemDiv3_008134 O=C(C1C2N(CCc3ccccc23)C(=O)c4ccccc14)N5CCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B17 compound treatment 0.206 -0.0266 -0.83 0.202 -0.0485 -1.76 -1.836 -0.9411 3027975 ChemDiv3_008135 Oc1ccccc1c2cc(no2)C(=O)NCC=C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B18 compound treatment 0.244 0.0114 0.36 0.197 -0.0535 -1.95 -1.1233 -0.5675 3122322 ChemDiv3_008136 Cc1ccc(cc1)n2c(=O)n(CC(=O)N(CC=C)c3ccccc3)c4ccsc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B19 compound treatment 0.194 -0.0386 -1.21 0.103 -0.147 -5.37 -4.6507 -0.845 3027976 ChemDiv3_008137 O=C(N1CCc2ccccc2C1)c3cc(on3)C4CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B20 compound treatment 0.189 -0.0436 -1.36 0.085 -0.165 -6.02 -5.2248 -0.8458 3122323 ChemDiv3_008138 CCOC(=O)c1ccccc1NC(=O)Cn2c(=O)n(c3cc(C)cc(C)c3)c(=O)c4sccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B21 compound treatment 0.222 -0.0106 -0.33 0.139 -0.111 -4.06 -3.1038 -0.7622 3027977 ChemDiv3_008139 CC(C)Cc1cc(no1)C(=O)NCc2ccco2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B22 compound treatment 0.193 -0.0396 -1.24 0.192 -0.0585 -2.13 -2.3813 -0.9668 3122324 ChemDiv3_008140 CCC(C)NC(=O)Cn1c(=O)n(CC(=O)NCc2ccc(C)cc2)c(=O)c3sccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B23 mock treatment 0.236 0.00344 0.11 0.241 -0.00947 -0.34 -0.1676 -0.4642 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 B24 positive control 0.001 -0.232 -7.25 -0.002 -0.252 -9.19 -11.6275 -0.9931 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C01 compound treatment 0.263 0.0304 0.95 0.25 -4.67E-4 -0.02 0.6619 0.6944 3027978 ChemDiv3_008141 COc1cc2CCN(C(COc3ccc4c(C)cc(=O)oc4c3)c2cc1OC)C(=O)C5CC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C02 compound treatment 0.16 -0.0726 -2.27 0.154 -0.0965 -3.51 -4.0904 -0.9778 3122325 ChemDiv3_008142 O=c1n(CCc2c[nH]c3ccccc23)c(=S)[nH]c4nccnc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C03 compound treatment 0.133 -0.0996 -3.12 0.163 -0.0875 -3.18 -4.4565 -0.9999 1228727 ChemDiv3_008143 Nc1c(oc2ccccc12)C(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C04 compound treatment 0.167 -0.0656 -2.05 0.192 -0.0585 -2.13 -2.957 -0.9998 1226922 ChemDiv3_008144 CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C05 compound treatment 0.23 -0.00256 -0.08 0.233 -0.0175 -0.64 -0.5065 -0.7901 3122326 ChemDiv3_008145 Fc1ccc(cc1)N2CCN(CCCNC(=O)c3cccn4c(=O)c5ccccc5nc34)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C06 compound treatment 0.187 -0.0456 -1.43 0.188 -0.0625 -2.27 -2.6172 -0.9748 3027979 ChemDiv3_008146 O=C(Nc1ccc(Oc2ccccc2)cc1)c3ccc(Cn4c(=O)[nH]c5ccsc5c4=O)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C07 compound treatment 0.185 -0.0476 -1.49 0.193 -0.0575 -2.09 -2.5327 -0.9861 3122327 ChemDiv3_008147 CCOC(=O)c1c(NC(=O)NCc2ccccc2)sc3CCCc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C08 compound treatment 0.143 -0.0896 -2.8 0.148 -0.102 -3.73 -4.6213 -0.9901 3122328 ChemDiv3_008148 CC(C)Cc1ccc(cc1)S(=O)(=O)N2C(C)CCc3ccc(F)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C09 compound treatment 0.182 -0.0506 -1.58 0.195 -0.0555 -2.02 -2.5477 -0.9927 3122329 ChemDiv3_008149 Clc1ccc(cc1)N2CCN(CC2)c3nc4ccsc4c(=O)s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C10 compound treatment 0.237 0.00444 0.14 0.237 -0.0135 -0.49 -0.2485 -0.4875 3027767 ChemDiv3_008150 O=S(=O)(c1cccs1)n2ccnc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C11 compound treatment 0.238 0.00544 0.17 0.239 -0.0115 -0.42 -0.1748 -0.3877 3027768 ChemDiv3_008151 O=C(Nn1c(=O)[nH]c2ccsc2c1=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C12 compound treatment 0.227 -0.00556 -0.17 0.223 -0.0275 -1.0 -0.8303 -0.8179 3122330 ChemDiv3_008152 CC(C)NS(=O)(=O)c1ccc(Cl)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C13 compound treatment 0.241 0.00844 0.26 0.237 -0.0135 -0.49 -0.1599 -0.2871 3122331 ChemDiv3_008153 Cc1nc2c3ccccc3nc(NN4C(=O)CCC4=O)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C14 compound treatment 0.235 0.00244 0.08 0.202 -0.0485 -1.76 -1.1939 -0.6759 3027812 ChemDiv3_008154 CCN(c1cccc(C)c1)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C15 compound treatment 0.199 -0.0336 -1.05 0.09 -0.16 -5.84 -4.8747 -0.8211 3122332 ChemDiv3_008155 O=C(Nc1ccccc1)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C16 compound treatment 0.223 -0.00956 -0.3 0.198 -0.0525 -1.91 -1.5626 -0.8081 3027813 ChemDiv3_008156 CC1(C)CC(=O)c2cc(OCC(=O)NCc3ccccc3)ccc2O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C17 compound treatment 0.22 -0.0126 -0.39 0.169 -0.0815 -2.97 -2.3757 -0.7939 3122333 ChemDiv3_008157 O=C(NCc1ccccc1)C2CCCN(C2)c3nc4ccsc4c(=O)s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C18 compound treatment 0.182 -0.0506 -1.58 0.201 -0.0495 -1.8 -2.3932 -0.9979 3027815 ChemDiv3_008158 CCCn1cnc2cc(NCc3ccccc3O)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C19 compound treatment 0.238 0.00544 0.17 0.244 -0.00647 -0.24 -0.0461 -0.1586 3122334 ChemDiv3_008159 Cc1ccc(cc1)c2nnn3c2[nH]c(=O)c4ccccc43 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C20 compound treatment 0.251 0.0184 0.58 0.25 -4.67E-4 -0.02 0.3962 0.686 3122335 ChemDiv3_008160 CCOC(=O)C1CCCN(C1)C(=O)c2cnn3c(O)c(Cc4ccc(Cl)cc4)c(C)nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C21 compound treatment 0.244 0.0114 0.36 0.259 0.00853 0.31 0.473 0.9975 3027818 ChemDiv3_008161 COc1ccc(cc1)c2noc(n2)c/3cc4ccccc4o\c3=N/c5ccc(NC(=O)C)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C22 compound treatment 0.233 4.38E-4 0.01 0.229 -0.0215 -0.78 -0.543 -0.6946 3122336 ChemDiv3_008162 O=C1CCc2cc(ccc2N1)S(=O)(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C23 mock treatment 0.242 0.00944 0.3 0.251 5.33E-4 0.02 0.2227 0.752 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 C24 positive control -0.003 -0.236 -7.38 0.0 -0.25 -9.12 -11.6646 -0.9945 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D01 compound treatment 0.24 0.00744 0.23 0.175 -0.0755 -2.75 -1.7783 -0.6449 3027820 ChemDiv3_008163 COC(CNS(=O)(=O)c1cccc2cccnc12)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D02 compound treatment 0.248 0.0154 0.48 0.248 -0.00247 -0.09 0.2783 0.566 3122337 ChemDiv3_008164 O=C(NC1CCCCC1)c2noc3CCCCCc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D03 compound treatment 0.196 -0.0366 -1.14 0.202 -0.0485 -1.76 -2.0574 -0.9781 3122338 ChemDiv3_008165 O=C(NC1CCCc2ccccc12)C3CCN(CC3)S(=O)(=O)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D04 compound treatment 0.215 -0.0176 -0.55 0.209 -0.0415 -1.51 -1.4565 -0.9064 3027824 ChemDiv3_008166 CCc1ccccc1NC(=O)c2noc-3c2CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D05 compound treatment 0.238 0.00544 0.17 0.242 -0.00847 -0.31 -0.0976 -0.2771 3122339 ChemDiv3_008167 Brc1ccc(s1)S(=O)(=O)CCC(=O)NC2CCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D06 compound treatment 0.199 -0.0336 -1.05 0.192 -0.0585 -2.13 -2.2485 -0.9471 3122340 ChemDiv3_008168 COc1ccc2-c3onc(C(=O)Nc4cccnc4)c3CCc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D07 compound treatment 0.183 -0.0496 -1.55 0.187 -0.0635 -2.31 -2.7315 -0.9812 3027875 ChemDiv3_008169 CN(Cc1ccccc1)C(=O)c2cc(on2)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D08 compound treatment 0.211 -0.0216 -0.68 0.216 -0.0345 -1.25 -1.3648 -0.9577 3122341 ChemDiv3_008170 CC1CCN(CC1)C(=O)CCC(=O)Nc2ccc3nc(cc(C)c3c2)N4CCC(C)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D09 compound treatment 0.204 -0.0286 -0.89 0.207 -0.0435 -1.58 -1.7516 -0.9635 3027878 ChemDiv3_008171 COc1ccc(cc1)c2cc(no2)C(=O)N(C)Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D10 compound treatment 0.198 -0.0346 -1.08 0.2 -0.0505 -1.84 -2.0646 -0.9681 3122342 ChemDiv3_008172 CC1CC(C)CN(C1)c2cc(C)c3cc(NC(=O)CCC(=O)Nc4ccc(F)cc4Cl)ccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D11 compound treatment 0.18 -0.0526 -1.65 0.162 -0.0885 -3.22 -3.4416 -0.9514 3027880 ChemDiv3_008173 COc1ccccc1c2cc(no2)C(=O)N3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D12 compound treatment 0.264 0.0314 0.98 0.103 -0.147 -5.37 -3.1007 -0.568 3122343 ChemDiv3_008174 COCCn1cc(C(=O)N2CCC(C)CC2)c3c4ccccc4n(C)c3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D13 compound treatment 0.202 -0.0306 -0.96 0.195 -0.0555 -2.02 -2.1048 -0.9418 3027882 ChemDiv3_008175 O=C(NCCc1ccccc1)c2cc(on2)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D14 compound treatment 0.172 -0.0606 -1.9 0.174 -0.0765 -2.78 -3.3098 -0.9825 3122344 ChemDiv3_008176 Cc1cccc(C)c1Nc2c(nc3sccn23)c4ccsc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D15 compound treatment 0.202 -0.0306 -0.96 0.216 -0.0345 -1.25 -1.5641 -0.991 3122345 ChemDiv3_008177 O=C(Nc1sc2CCCc2c1C#N)c3cc(on3)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D16 compound treatment 0.231 -0.00156 -0.05 0.154 -0.0965 -3.51 -2.5183 -0.7169 3027885 ChemDiv3_008178 COc1ccccc1CNC(=O)C2C3N(CCc4ccccc34)C(=O)c5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D17 compound treatment 0.24 0.00744 0.23 0.239 -0.0115 -0.42 -0.1305 -0.2731 3122535 ChemDiv3_008179 Cc1cc(no1)C(=O)NCc2cccnc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D18 compound treatment 0.225 -0.00756 -0.24 0.208 -0.0425 -1.55 -1.2608 -0.806 3122536 ChemDiv3_008180 O=C(Cn1c(=O)n(c2ccccc2)c(=O)c3sccc13)NCc4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D19 compound treatment 0.246 0.0134 0.42 0.255 0.00453 0.17 0.4143 0.9165 3027936 ChemDiv3_008181 CC(C)c1cc(no1)C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D20 compound treatment 0.177 -0.0556 -1.74 0.18 -0.0705 -2.57 -3.0446 -0.9821 3122537 ChemDiv3_008182 CCc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccccc3)c(=O)c4sccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D21 compound treatment 0.219 -0.0136 -0.42 0.232 -0.0185 -0.67 -0.7758 -0.9754 3027939 ChemDiv3_008183 CC(C)Cc1cc(no1)C(=O)NC2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D22 compound treatment 0.233 4.38E-4 0.01 0.226 -0.0245 -0.89 -0.6203 -0.6962 3122538 ChemDiv3_008184 CN(C1CCCCC1)C(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c4sccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D23 mock treatment 0.239 0.00644 0.2 0.245 -0.00547 -0.2 0.0018 0.0063 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 D24 positive control 0.0 -0.233 -7.28 -0.001 -0.251 -9.16 -11.6239 -0.9936 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E01 compound treatment 0.199 -0.0336 -1.05 0.182 -0.0685 -2.49 -2.5059 -0.9263 3122539 ChemDiv3_008185 O=C(NCCNc1ccc2ccccc2c1)c3cccn4c(=O)c5sccc5nc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E02 compound treatment 0.237 0.00444 0.14 0.24 -0.0105 -0.38 -0.1712 -0.4221 3027942 ChemDiv3_008186 COC(=O)c1ccccc1NC(=O)Cn2c(=O)c3ccccc3n4nncc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E03 compound treatment 0.252 0.0194 0.61 0.247 -0.00347 -0.13 0.3411 0.5488 3122540 ChemDiv3_008187 COc1cc(OC)cc(c1)n2c(=O)n(Cc3cc(=O)n4ccccc4n3)c5ccccc5c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E04 compound treatment 0.169 -0.0636 -1.99 0.169 -0.0815 -2.97 -3.5049 -0.9812 3027944 ChemDiv3_008188 NC1=C(C#N)C(Nc2nc3ccccc3n12)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E05 compound treatment 0.237 0.00444 0.14 0.238 -0.0125 -0.45 -0.2227 -0.4692 3122541 ChemDiv3_008189 COc1ccc(OC)c(c1)C2NC(C3C2C(=O)N(C3=O)c4cccc(c4)C(=O)O)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E06 compound treatment 0.2 -0.0326 -1.02 0.197 -0.0535 -1.95 -2.0976 -0.9545 3027947 ChemDiv3_008190 CCc1cccc(NC(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E07 compound treatment 0.198 -0.0346 -1.08 0.2 -0.0505 -1.84 -2.0646 -0.9681 3122542 ChemDiv3_008191 COc1ccc(CC(=O)NC(=S)Nc2cccnc2Cl)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E08 compound treatment 0.234 0.00144 0.05 0.178 -0.0725 -2.64 -1.834 -0.6949 3027949 ChemDiv3_008192 CNS(=O)(=O)c1cc(OC)ccc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E09 compound treatment 0.223 -0.00956 -0.3 0.232 -0.0185 -0.67 -0.6872 -0.9336 3122543 ChemDiv3_008193 COc1ccc(cc1OC)c2cn(c3ccc(C)cc3C)c(=S)[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E10 compound treatment 0.195 -0.0376 -1.18 0.208 -0.0425 -1.55 -1.9251 -0.9909 1624330 ChemDiv3_008194 COc1ccccc1CNS(=O)(=O)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E11 compound treatment 0.242 0.00944 0.3 0.24 -0.0105 -0.38 -0.0605 -0.1255 3122544 ChemDiv3_008195 COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CC(C)CC(C)C2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E12 compound treatment 0.2 -0.0326 -1.02 0.195 -0.0555 -2.02 -2.1491 -0.9499 3027999 ChemDiv3_008196 Clc1ccc(s1)S(=O)(=O)NC2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E13 compound treatment 0.233 4.38E-4 0.01 0.225 -0.0255 -0.93 -0.646 -0.6966 3122545 ChemDiv3_008197 CN(C)C(=O)c1sc2[nH]c(=O)n(c3ccccc3C(F)(F)F)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E14 compound treatment 0.236 0.00344 0.11 0.236 -0.0145 -0.53 -0.2964 -0.5512 3028001 ChemDiv3_008198 CCCCN(CC)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E15 compound treatment 0.22 -0.0126 -0.39 0.208 -0.0425 -1.55 -1.3715 -0.8596 3122546 ChemDiv3_008199 CCN(Cc1ccccc1)C(=O)Cn2c(=O)n(NC(=O)c3ccccc3)c(=O)c4sccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E16 compound treatment 0.249 0.0164 0.51 0.231 -0.0195 -0.71 -0.1372 -0.1567 3028003 ChemDiv3_008200 CC(C)NC(=O)COc1ccc2OC(C)(C)CC(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E17 compound treatment 0.259 0.0264 0.83 0.264 0.0135 0.49 0.9338 0.9693 3122547 ChemDiv3_008201 COC(=O)c1cccnc1n2c(=O)n(Cc3ccccc3F)c4ncccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E18 compound treatment 0.195 -0.0376 -1.18 0.205 -0.0455 -1.66 -2.0023 -0.986 3028005 ChemDiv3_008202 CC(C)n1cnc2cc(NCc3ccccc3O)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E19 compound treatment 0.217 -0.0156 -0.49 0.222 -0.0285 -1.04 -1.0775 -0.9408 3122548 ChemDiv3_008203 Cc1ccc(cc1)S(=O)(=O)c2c[nH]c(=S)[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E20 compound treatment 0.238 0.00544 0.17 0.238 -0.0125 -0.45 -0.2006 -0.4137 3122549 ChemDiv3_008204 Cc1nc2c(cnn2c(O)c1Cc3ccc(F)cc3Cl)C(=O)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E21 compound treatment 0.235 0.00244 0.08 0.263 0.0125 0.46 0.3767 0.8141 3028009 ChemDiv3_008205 CC1CCN(CC1)C(=O)c2ccc3c(=O)[nH]c4c(nnn4c3c2)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E22 compound treatment 0.192 -0.0406 -1.27 0.216 -0.0345 -1.25 -1.7855 -1.0 1571875 ChemDiv3_008206 CC1Cc2ccccc2N1S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E23 mock treatment 0.187 -0.0456 -1.43 0.251 5.33E-4 0.02 -0.9951 -0.6974 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 E24 positive control 0.0 -0.233 -7.28 -0.006 -0.256 -9.34 -11.7526 -0.9924 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F01 compound treatment 0.138 -0.0946 -2.96 0.202 -0.0485 -1.76 -3.3417 -0.9694 3028011 ChemDiv3_008207 CC(C)CN(CC(C)C)S(=O)(=O)c1cccc2cccnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F02 compound treatment 0.197 -0.0356 -1.11 0.234 -0.0165 -0.6 -1.2114 -0.9578 3122550 ChemDiv3_008208 O=C(NCCc1ccccc1)c2noc3CCCCCc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F03 compound treatment 0.128 -0.105 -3.27 0.133 -0.117 -4.28 -5.3396 -0.9913 3122551 ChemDiv3_008209 Clc1cccc(c1)N2CCN(CC2)C(=O)C(NS(=O)(=O)c3cccs3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F04 compound treatment 0.161 -0.0716 -2.24 0.177 -0.0735 -2.68 -3.4761 -0.9961 3028078 ChemDiv3_008210 Brc1ccc(NC(=O)c2noc-3c2CCc4ccccc34)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F05 compound treatment 0.255 0.0224 0.7 0.254 0.00353 0.13 0.5878 0.8229 3122552 ChemDiv3_008211 CCOC(=O)N1CCN(CC1)C(=O)CCS(=O)(=O)c2ccc(Br)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F06 compound treatment 0.209 -0.0236 -0.74 0.198 -0.0525 -1.91 -1.8726 -0.9144 3028081 ChemDiv3_008212 Nc1nc(cc(n1)C(F)(F)F)c2ccc(F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F07 compound treatment 0.214 -0.0186 -0.58 0.122 -0.128 -4.68 -3.7186 -0.7889 3122553 ChemDiv3_008213 CC1CCCC(C)N1C(=O)c2cc(on2)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F08 compound treatment 0.157 -0.0756 -2.37 0.15 -0.1 -3.66 -4.2598 -0.9778 3028083 ChemDiv3_008214 Brc1ccc(s1)c2cc(C(=O)NCCN3CCc4ccccc4C3)c5ccccc5n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F09 compound treatment 0.154 -0.0786 -2.46 0.146 -0.104 -3.8 -4.4292 -0.9778 3122554 ChemDiv3_008215 COc1ccc(cc1)c2cc(no2)C(=O)N3CCN(CC3)C(c4ccccc4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F10 compound treatment 0.252 0.0194 0.61 0.249 -0.00147 -0.05 0.3926 0.6426 3122555 ChemDiv3_008216 CC1CC(C)CN(C1)c2cc(C)c3cc(NC(=O)CCC(=O)N4CCCC4)ccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F11 compound treatment 0.232 -5.62E-4 -0.02 0.228 -0.0225 -0.82 -0.5909 -0.7222 3028086 ChemDiv3_008217 COc1ccc(cc1OC)c2cc(no2)C(=O)NCC(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F12 compound treatment 0.249 0.0164 0.51 0.246 -0.00447 -0.16 0.249 0.4612 3122556 ChemDiv3_008218 COCCn1cc(C(=O)NC2CCCCCC2)c3c4ccccc4n(C)c3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F13 compound treatment 0.207 -0.0256 -0.8 0.197 -0.0535 -1.95 -1.9426 -0.9229 3028088 ChemDiv3_008219 O=C(NCc1ccccc1)c2cc(on2)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F14 compound treatment 0.227 -0.00556 -0.17 0.228 -0.0225 -0.82 -0.7016 -0.8389 3122557 ChemDiv3_008220 Cc1cccc(NC(=O)C2C3N(CCc4ccccc34)C(=O)c5ccccc25)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F15 compound treatment 0.2 -0.0326 -1.02 0.192 -0.0585 -2.13 -2.2263 -0.9432 3028090 ChemDiv3_008221 CCC1CCCCN1C(=O)c2cc(on2)c3ccc(Cl)c(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F16 compound treatment 0.2 -0.0326 -1.02 0.265 0.0145 0.53 -0.3468 -0.3019 3122558 ChemDiv3_008222 CCOc1ccc(CCNC(=O)C2C3N(CCc4ccccc34)C(=O)c5ccccc25)cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F17 compound treatment 0.213 -0.0196 -0.61 0.239 -0.0115 -0.42 -0.7284 -0.9825 3028091 ChemDiv3_008223 Cc1cc(no1)C(=O)NC2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F18 compound treatment 0.225 -0.00756 -0.24 0.239 -0.0115 -0.42 -0.4627 -0.9639 3122559 ChemDiv3_008224 Cc1cccc(Cn2c(=O)n(c3ccccc3)c(=O)c4sccc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F19 compound treatment 0.211 -0.0216 -0.68 0.217 -0.0335 -1.22 -1.3391 -0.9612 3028094 ChemDiv3_008225 CC(C)c1cc(no1)C(=O)NCc2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F20 compound treatment 0.202 -0.0306 -0.96 0.21 -0.0405 -1.47 -1.7186 -0.9782 3122944 ChemDiv3_008226 Cc1ccc(CNC(=O)CCCn2c(=O)n(Cc3ccc(F)cc3Cl)c4ccsc4c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F21 compound treatment 0.192 -0.0406 -1.27 0.245 -0.00547 -0.2 -1.0389 -0.8081 3028165 ChemDiv3_008227 CCCNC(=O)c1cc(CC(C)C)on1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F22 compound treatment 0.188 -0.0446 -1.4 0.197 -0.0535 -1.95 -2.3633 -0.9867 3122742 ChemDiv3_008228 Fc1cccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c4sccc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F23 mock treatment 0.238 0.00544 0.17 0.246 -0.00447 -0.16 0.0054 0.0229 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 F24 positive control 0.001 -0.232 -7.25 0.001 -0.249 -9.08 -11.5503 -0.9938 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G01 compound treatment 0.181 -0.0516 -1.61 0.22 -0.0305 -1.11 -1.9261 -0.9832 3028167 ChemDiv3_008229 O=C(NCc1ccccc1)c2ccc3nc4ccccc4c(=O)n3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G02 compound treatment 0.213 -0.0196 -0.61 0.225 -0.0255 -0.93 -1.0888 -0.9797 3122743 ChemDiv3_008230 Cc1ccc(cc1)C2=NC3(CCN(CC3)C(=O)OC(C)(C)C)NC2=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G03 compound treatment 0.255 0.0224 0.7 0.248 -0.00247 -0.09 0.4333 0.6117 3122744 ChemDiv3_008231 CC1CCCCN1C(=O)Cn2c(=O)n(c3ccc(Cl)cc3)c(=O)c4c(C)c(C)sc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G04 compound treatment 0.22 -0.0126 -0.39 0.219 -0.0315 -1.15 -1.0883 -0.8984 3028170 ChemDiv3_008232 NC1=C(C#N)C(Nc2ncnn12)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G05 compound treatment 0.247 0.0144 0.45 0.238 -0.0125 -0.45 -0.0013 -0.002 3122745 ChemDiv3_008233 COc1cccc(C2NC(C3C2C(=O)N(C3=O)c4cccc(c4)C(=O)O)C(=O)O)c1O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G06 compound treatment 0.162 -0.0706 -2.21 0.141 -0.109 -3.99 -4.3808 -0.9613 3028171 ChemDiv3_008234 O=C(Cc1ccc(cc1)n2c(=O)[nH]c3ccsc3c2=O)Nc4ccc(cc4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G07 compound treatment 0.223 -0.00956 -0.3 0.225 -0.0255 -0.93 -0.8674 -0.8902 3122746 ChemDiv3_008235 Clc1ncccc1NC(=S)NC(=O)/C=C/c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G08 compound treatment 0.133 -0.0996 -3.12 0.212 -0.0385 -1.4 -3.1949 -0.9348 1632740 ChemDiv3_008236 COc1ccc(OC)c(c1)S(=O)(=O)NC2CCN(Cc3ccccc3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G09 compound treatment 0.215 -0.0176 -0.55 0.219 -0.0315 -1.15 -1.199 -0.9435 3122747 ChemDiv3_008237 COc1ccc(cc1OC)c2cn(c3ccc(C)c(Cl)c3)c(=S)[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G10 compound treatment 0.226 -0.00656 -0.21 0.218 -0.0325 -1.18 -0.9812 -0.8178 3028174 ChemDiv3_008238 CNS(=O)(=O)c1cccs1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G11 compound treatment 0.246 0.0134 0.42 0.242 -0.00847 -0.31 0.0795 0.1525 3122748 ChemDiv3_008239 COC(=O)c1sccc1NC(=S)N(C)CCC#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G12 compound treatment 0.173 -0.0596 -1.87 0.167 -0.0835 -3.04 -3.4678 -0.9725 3028177 ChemDiv3_008240 CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(Br)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G13 compound treatment 0.215 -0.0176 -0.55 0.215 -0.0355 -1.29 -1.302 -0.9276 3122749 ChemDiv3_008241 CCc1cccc(NC(=O)NC(=O)Cn2nnc(C(=O)OC)c2C(=O)OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G14 compound treatment 0.22 -0.0126 -0.39 0.166 -0.0845 -3.08 -2.4529 -0.7911 3122750 ChemDiv3_008242 COc1ccc(cc1)N(C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G15 compound treatment 0.122 -0.111 -3.46 0.17 -0.0805 -2.93 -4.5198 -0.9966 3122751 ChemDiv3_008243 Cc1cc(C)c(Cn2c(=O)n(NC(=O)c3ccccc3)c(=O)c4sccc24)c(C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G16 compound treatment 0.254 0.0214 0.67 0.257 0.00653 0.24 0.6429 0.9027 3028247 ChemDiv3_008244 CCN(CC)C(=O)COc1ccc2OC(C)(C)CC(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G17 compound treatment 0.191 -0.0416 -1.3 0.198 -0.0525 -1.91 -2.2711 -0.9825 3028249 ChemDiv3_008245 OC1=C(NS(=O)(=O)c2ccccc12)C(=O)c3ccc(Cl)s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G18 compound treatment 0.208 -0.0246 -0.77 0.219 -0.0315 -1.15 -1.354 -0.9812 3122752 ChemDiv3_008246 CCCn1cnc2cc(NCc3cccc(OC)c3)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G19 compound treatment 0.222 -0.0106 -0.33 0.225 -0.0255 -0.93 -0.8896 -0.9036 3122753 ChemDiv3_008247 Fc1ccc(cc1)S(=O)(=O)c2c[nH]c(=S)[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G20 compound treatment 0.217 -0.0156 -0.49 0.218 -0.0325 -1.18 -1.1805 -0.9232 3028251 ChemDiv3_008248 CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NC2CCCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G21 compound treatment 0.145 -0.0876 -2.74 0.224 -0.0265 -0.96 -2.6203 -0.9016 3122754 ChemDiv3_008249 COc1cccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G22 compound treatment 0.185 -0.0476 -1.49 0.189 -0.0615 -2.24 -2.6357 -0.9804 3028254 ChemDiv3_008250 O=S(=O)(NCCC1=CCCCC1)c2cccc3cccnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G23 mock treatment 0.242 0.00944 0.3 0.234 -0.0165 -0.6 -0.215 -0.3216 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 G24 positive control 0.001 -0.232 -7.25 0.0 -0.25 -9.12 -11.576 -0.9935 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H01 compound treatment 0.219 -0.0136 -0.42 0.22 -0.0305 -1.11 -1.0847 -0.9132 3122755 ChemDiv3_008251 CCCCN(C)S(=O)(=O)c1cccc2cccnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H02 compound treatment 0.19 -0.0426 -1.33 0.195 -0.0555 -2.02 -2.3705 -0.9797 3122756 ChemDiv3_008252 CC(C)(C)C1CCc2onc(C(=O)NCc3ccc(F)cc3)c2C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H03 compound treatment 0.197 -0.0356 -1.11 0.21 -0.0405 -1.47 -1.8293 -0.9905 3028256 ChemDiv3_008253 O=C(NCc1ccccc1)C(NS(=O)(=O)c2cccs2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H04 compound treatment 0.209 -0.0236 -0.74 0.21 -0.0405 -1.47 -1.5636 -0.9489 3122757 ChemDiv3_008254 Cc1ccc(Cn2ccc(NC(=O)c3noc-4c3CCc5ccccc45)n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H05 compound treatment 0.195 -0.0376 -1.18 0.187 -0.0635 -2.31 -2.4658 -0.9509 3028258 ChemDiv3_008255 Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H06 compound treatment 0.204 -0.0286 -0.89 0.228 -0.0225 -0.82 -1.2109 -0.999 3122758 ChemDiv3_008256 Fc1ccc(cc1)c2cc(nc(n2)n3cccn3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H07 compound treatment 0.148 -0.0846 -2.65 0.23 -0.0205 -0.75 -2.3993 -0.8722 3028261 ChemDiv3_008257 CC(C)NC(=O)c1cc(on1)c2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H08 compound treatment 0.233 4.38E-4 0.01 0.23 -0.0205 -0.75 -0.5173 -0.694 1377023 ChemDiv3_008258 O=C(NC1CCCC1)C2COc3ccccc3O2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H09 compound treatment 0.231 -0.00156 -0.05 0.235 -0.0155 -0.56 -0.4328 -0.7657 3122759 ChemDiv3_008259 COc1ccc(cc1)c2cc(no2)C(=O)NCC=C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H10 compound treatment 0.266 0.0334 1.05 0.264 0.0135 0.49 1.0888 0.9409 3122760 ChemDiv3_008260 CC(C)Cn1cc(C(=O)N2CCCC2)c3c4ccccc4n(C)c3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H11 compound treatment 0.26 0.0274 0.86 0.228 -0.0225 -0.82 0.0291 0.0245 3027825 ChemDiv3_008261 CCN(CC)C(=O)c1cc(on1)c2ccc(OC)c(OC)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H12 compound treatment 0.218 -0.0146 -0.46 0.221 -0.0295 -1.07 -1.0811 -0.9274 3027827 ChemDiv3_008262 Cc1cccc(C)c1Nc2c(CN3C(=O)c4ccccc4C3=O)nc5ccc(Br)cn25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H13 compound treatment 0.208 -0.0246 -0.77 0.152 -0.0985 -3.59 -3.0791 -0.8397 3122761 ChemDiv3_008263 CCCNC(=O)c1cc(on1)c2ccco2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H14 compound treatment 0.142 -0.0906 -2.84 0.228 -0.0225 -0.82 -2.5837 -0.8754 3122762 ChemDiv3_008264 COc1cccc(NC(=O)C2C3N(CCc4ccccc34)C(=O)c5ccccc25)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H15 compound treatment 0.199 -0.0336 -1.05 0.21 -0.0405 -1.47 -1.785 -0.9863 3027829 ChemDiv3_008265 CN(C(=O)c1cc(on1)c2ccc(Cl)c(Cl)c2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H16 compound treatment 0.249 0.0164 0.51 0.25 -4.67E-4 -0.02 0.3519 0.6834 3122763 ChemDiv3_008266 CCC1CCCCN1C(=O)Cn2c(=O)n(c3cc(F)ccc3F)c(=O)c4sccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H17 compound treatment 0.252 0.0194 0.61 0.256 0.00553 0.2 0.5729 0.8935 3027831 ChemDiv3_008267 Cc1cc(no1)C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H18 compound treatment 0.243 0.0104 0.33 0.254 0.00353 0.13 0.3221 0.917 3122764 ChemDiv3_008268 Cc1ccc(cc1F)n2c(=O)n(CC(=O)NCC3CCCO3)c4ccsc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H19 compound treatment 0.224 -0.00856 -0.27 0.233 -0.0175 -0.64 -0.6393 -0.9263 3027833 ChemDiv3_008269 COc1ccc(CNC(=O)c2cc(on2)C(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H20 compound treatment 0.087 -0.146 -4.56 0.212 -0.0385 -1.4 -4.2135 -0.8836 3122765 ChemDiv3_008270 Fc1ccc(Cn2c(=O)n(CCCC(=O)NCc3ccc4OCOc4c3)c(=O)c5sccc25)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H21 compound treatment 0.224 -0.00856 -0.27 0.223 -0.0275 -1.0 -0.8968 -0.8661 3027835 ChemDiv3_008271 CC(C)Cc1cc(no1)C(=O)Nc2cccnc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H22 compound treatment 0.207 -0.0256 -0.8 0.174 -0.0765 -2.78 -2.5348 -0.875 3122766 ChemDiv3_008272 Clc1cccc(Cn2c(=O)n(CC(=O)NCc3ccco3)c(=O)c4sccc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H23 mock treatment 0.242 0.00944 0.3 0.253 0.00253 0.09 0.2742 0.8857 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 H24 positive control 0.001 -0.232 -7.25 -0.006 -0.256 -9.34 -11.7305 -0.9922 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I01 compound treatment 0.165 -0.0676 -2.12 0.174 -0.0765 -2.78 -3.4647 -0.9908 3027838 ChemDiv3_008273 Clc1ccc(CNC(=O)c2ccc3c(=O)n(c4ccccc4)c(=O)[nH]c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I02 compound treatment 0.211 -0.0216 -0.68 0.211 -0.0395 -1.44 -1.4936 -0.9407 3027888 ChemDiv3_008274 CC1C(NC(C(C)C1=O)c2ccc(Br)cc2)c3ccc(Br)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I03 compound treatment 0.224 -0.00856 -0.27 0.227 -0.0235 -0.85 -0.7938 -0.8864 3122767 ChemDiv3_008275 Cc1sc2n(CC(=O)NCc3ccc(C)cc3)c(=O)n(c4ccc(C)c(C)c4)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I04 compound treatment 0.189 -0.0436 -1.36 0.176 -0.0745 -2.71 -2.8818 -0.9495 3027890 ChemDiv3_008276 CC(C)C1C2=C(CC(C)(C)CC2=O)Nc3nc(SCc4cccc(C)c4)[nH]c(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I05 compound treatment 0.206 -0.0266 -0.83 0.181 -0.0695 -2.53 -2.3767 -0.8926 3122768 ChemDiv3_008277 COc1ccc(NC(=O)CCCn2c(=O)n(Cc3ccccc3)c4ccsc4c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I06 compound treatment 0.205 -0.0276 -0.86 0.223 -0.0275 -1.0 -1.3175 -0.9973 3122945 ChemDiv3_008278 CC1CCCCC1NC(=O)CN2C(=O)COc3ccc(C)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I07 compound treatment 0.194 -0.0386 -1.21 0.198 -0.0525 -1.91 -2.2047 -0.9755 3027892 ChemDiv3_008279 Fc1ccc(cc1)C(=O)c2c[nH]c3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I08 compound treatment 0.208 -0.0246 -0.77 0.204 -0.0465 -1.69 -1.7402 -0.9363 3027894 ChemDiv3_008280 Brc1cccc(NS(=O)(=O)c2cccs2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I09 compound treatment 0.238 0.00544 0.17 0.243 -0.00747 -0.27 -0.0718 -0.224 3122946 ChemDiv3_008281 COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCCC2C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I10 compound treatment 0.199 -0.0336 -1.05 0.201 -0.0495 -1.8 -2.0168 -0.9671 3027898 ChemDiv3_008282 CSc1cccc(NS(=O)(=O)c2cccs2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I11 compound treatment 0.174 -0.0586 -1.83 0.177 -0.0735 -2.68 -3.1882 -0.983 3122947 ChemDiv3_008283 COC(=O)c1sccc1NC(=S)N2CC(C)CC(C)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I12 compound treatment 0.227 -0.00556 -0.17 0.18 -0.0705 -2.57 -1.9375 -0.7534 3027900 ChemDiv3_008284 O=C(CCn1c(=O)oc2ccccc12)NCc3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I13 compound treatment 0.168 -0.0646 -2.02 0.206 -0.0445 -1.62 -2.5744 -0.9939 3122948 ChemDiv3_008285 O=C(CCn1c(=O)c2sc3ccccc3c2[nH]c1=S)NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I14 compound treatment 0.186 -0.0466 -1.46 0.193 -0.0575 -2.09 -2.5106 -0.9844 3122949 ChemDiv3_008286 CCOC(=O)C1=C(NC(=C(C#N)C1c2ccco2)SCC(=O)Nc3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I15 compound treatment 0.235 0.00244 0.08 0.243 -0.00747 -0.27 -0.1383 -0.4897 3027952 ChemDiv3_008287 COc1ccc(CCn2c(NN)nc3ccsc3c2=O)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I16 compound treatment 0.179 -0.0536 -1.68 0.183 -0.0675 -2.46 -2.923 -0.9827 3122950 ChemDiv3_008288 CCCCn1cnc2cc(NCc3ccc(C)cc3)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I17 compound treatment 0.26 0.0274 0.86 0.263 0.0125 0.46 0.9302 0.9562 3122951 ChemDiv3_008289 COC(=O)c1nnn(CC(=O)N(Cc2ccccc2)c3ccc(Br)cc3)c1C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I18 compound treatment 0.182 -0.0506 -1.58 0.186 -0.0645 -2.35 -2.7794 -0.9816 3027956 ChemDiv3_008290 CCCn1cnc2cc(NCc3ccc(Cl)cc3Cl)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I19 compound treatment 0.151 -0.0816 -2.55 0.198 -0.0525 -1.91 -3.1568 -0.9898 3027957 ChemDiv3_008291 CCCCN1CCc2[nH]c(=S)[nH]c(=O)c2C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I20 compound treatment 0.207 -0.0256 -0.8 0.204 -0.0465 -1.69 -1.7624 -0.9416 3122952 ChemDiv3_008292 CC(C)C(NS(=O)(=O)c1cccs1)C(=O)Nc2cccc(C)c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I21 compound treatment 0.217 -0.0156 -0.49 0.209 -0.0415 -1.51 -1.4122 -0.8901 1293215 ChemDiv3_008293 O=c1n(c2ccccc2)c(=S)[nH]c3c4ccccc4oc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I22 compound treatment 0.209 -0.0236 -0.74 0.211 -0.0395 -1.44 -1.5379 -0.952 3027960 ChemDiv3_008294 C=CCN(c1ccccc1)S(=O)(=O)c2cccc3cccnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I23 mock treatment 0.238 0.00544 0.17 0.251 5.33E-4 0.02 0.1341 0.7827 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 I24 positive control 0.001 -0.232 -7.25 0.0 -0.25 -9.12 -11.576 -0.9935 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J01 compound treatment 0.169 -0.0636 -1.99 0.176 -0.0745 -2.71 -3.3247 -0.9884 3122953 ChemDiv3_008295 O=S(=O)(N(CCc1ccccc1)Cc2ccccc2)c3cccc4cccnc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J02 compound treatment 0.237 0.00444 0.14 0.217 -0.0335 -1.22 -0.7634 -0.6224 3028950 ChemDiv3_008296 CCc1c(C)sc(NC(=O)c2noc3CCC(Cc23)C(C)(C)C)c1C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J03 compound treatment 0.199 -0.0336 -1.05 0.206 -0.0445 -1.62 -1.888 -0.9781 3028951 ChemDiv3_008297 Cc1cccc(NC(=O)CNS(=O)(=O)c2ccc(Br)s2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J04 compound treatment 0.166 -0.0666 -2.08 0.188 -0.0625 -2.27 -3.0822 -0.999 3028952 ChemDiv3_008298 Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c3noc-4c3CCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J05 compound treatment 0.13 -0.103 -3.21 0.137 -0.113 -4.13 -5.1924 -0.9922 3028953 ChemDiv3_008299 Brc1ccc(s1)S(=O)(=O)CCC(=O)NC(c2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J06 compound treatment 0.196 -0.0366 -1.14 0.199 -0.0515 -1.87 -2.1347 -0.9721 3028954 ChemDiv3_008300 Cc1nccn1c2nc(cc(n2)C(F)(F)F)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J07 compound treatment 0.229 -0.00356 -0.11 0.226 -0.0245 -0.89 -0.7088 -0.7895 3028955 ChemDiv3_008301 CC(C)CNC(=O)c1cc(on1)c2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J08 compound treatment 0.188 -0.0446 -1.4 0.185 -0.0655 -2.38 -2.6723 -0.9675 3028956 ChemDiv3_008302 CSc1cccc(NC(=O)C2COc3ccccc3O2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J09 compound treatment 0.222 -0.0106 -0.33 0.223 -0.0275 -1.0 -0.9411 -0.8934 3122954 ChemDiv3_008303 COc1cccc(c1)c2cc(no2)C(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J10 compound treatment 0.206 -0.0266 -0.83 0.212 -0.0385 -1.4 -1.5785 -0.969 3122955 ChemDiv3_008304 CC(C)Cn1cc(C(=O)NCc2ccco2)c3c4ccccc4n(C)c3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J11 compound treatment 0.249 0.0164 0.51 0.229 -0.0215 -0.78 -0.1887 -0.2017 3028957 ChemDiv3_008305 O=C(N1CCOCC1)c2cc(on2)c3ccc4OCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J12 compound treatment 0.186 -0.0466 -1.46 0.199 -0.0515 -1.87 -2.3561 -0.9923 3122956 ChemDiv3_008306 Brc1ccc2nc(CN3C(=O)c4ccccc4C3=O)c(NC5CCCCC5)n2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J13 compound treatment 0.205 -0.0276 -0.86 0.203 -0.0475 -1.73 -1.8324 -0.9485 3028958 ChemDiv3_008307 O=C(N(C1CCCCC1)C2CCCCC2)c3cc(on3)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J14 compound treatment 0.172 -0.0606 -1.9 0.179 -0.0715 -2.6 -3.181 -0.9879 3122957 ChemDiv3_008308 Cc1cc(Br)ccc1NC(=O)C2C3N(CCc4ccccc34)C(=O)c5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J15 compound treatment 0.253 0.0204 0.64 0.259 0.00853 0.31 0.6722 0.9449 3028959 ChemDiv3_008309 CCN(CC)C(=O)c1cc(on1)c2ccc(Cl)c(Cl)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J16 compound treatment 0.217 -0.0156 -0.49 0.216 -0.0345 -1.25 -1.232 -0.9151 3122958 ChemDiv3_008310 COc1cccc(c1)n2c(=O)n(Cc3ccc(F)cc3Cl)c4ccsc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J17 compound treatment 0.241 0.00844 0.26 0.248 -0.00247 -0.09 0.1233 0.4419 3028960 ChemDiv3_008311 Cc1cc(no1)C(=O)N(C2CCCCC2)C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J18 compound treatment 0.175 -0.0576 -1.8 0.208 -0.0425 -1.55 -2.3679 -0.9971 3122959 ChemDiv3_008312 COc1cccc(c1)n2c(=O)n(Cc3ccc(cc3)C(C)(C)C)c4ccsc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J19 compound treatment 0.233 4.38E-4 0.01 0.244 -0.00647 -0.24 -0.1568 -0.6648 3028961 ChemDiv3_008313 CCCNC(=O)c1cc(on1)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J20 compound treatment 0.231 -0.00156 -0.05 0.21 -0.0405 -1.47 -1.0765 -0.7302 3122960 ChemDiv3_008314 CC1CC(C)CN(C1)C(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c4sccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J21 compound treatment 0.24 0.00744 0.23 0.257 0.00653 0.24 0.3329 0.9999 3028962 ChemDiv3_008315 O=C(NCc1cccnc1)c2noc3CCCCc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J22 compound treatment 0.238 0.00544 0.17 0.241 -0.00947 -0.34 -0.1233 -0.3208 3122961 ChemDiv3_008316 CCN(Cc1ccccc1)C(=O)Cn2c(=O)n(CC(=O)NCc3ccco3)c(=O)c4sccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J23 mock treatment 0.235 0.00244 0.08 0.249 -0.00147 -0.05 0.0162 0.174 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 J24 positive control -0.001 -0.234 -7.31 0.001 -0.249 -9.08 -11.5945 -0.9942 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K01 compound treatment 0.185 -0.0476 -1.49 0.19 -0.0605 -2.2 -2.61 -0.9819 3028963 ChemDiv3_008317 Clc1ccc(CCNC(=O)c2ccc3c(=O)n(c4ccccc4)c(=O)[nH]c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K02 compound treatment 0.212 -0.0206 -0.64 0.17 -0.0805 -2.93 -2.5271 -0.8424 3122962 ChemDiv3_008318 CC(C)C1CCC(C)CC1OC(=O)C2=C(C)Nc3nnnn3C2c4ccc(Br)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K03 compound treatment 0.208 -0.0246 -0.77 0.174 -0.0765 -2.78 -2.5126 -0.8699 3122963 ChemDiv3_008319 O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c3ccccc13)NCCC4=CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K04 compound treatment 0.12 -0.113 -3.52 0.148 -0.102 -3.73 -5.1306 -0.9996 3028964 ChemDiv3_008320 O=C(CC1SC(=NC1=O)N2N=C(CC2c3ccccc3)c4ccccc4)Nc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K05 compound treatment 0.225 -0.00756 -0.24 0.253 0.00253 0.09 -0.1022 -0.4022 3122964 ChemDiv3_008321 COc1ccc(NC(=O)CCCn2c(=O)n(CC(=O)C(C)(C)C)c3ccsc3c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K06 compound treatment 0.221 -0.0116 -0.36 0.227 -0.0235 -0.85 -0.8602 -0.9269 3122965 ChemDiv3_008322 CC1CCC(CC1)NC(=O)CCN2C(=O)COc3ccc(C)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K07 compound treatment 0.227 -0.00556 -0.17 0.236 -0.0145 -0.53 -0.4956 -0.8934 3028965 ChemDiv3_008323 COC(=O)c1nnn(CC(=O)Nc2ccc(OC)cc2)c1N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K08 compound treatment 0.205 -0.0276 -0.86 0.211 -0.0395 -1.44 -1.6264 -0.9702 1741953 ChemDiv3_008324 COc1ccc(C)cc1NS(=O)(=O)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K09 compound treatment 0.233 4.38E-4 0.01 0.236 -0.0145 -0.53 -0.3628 -0.6885 3122966 ChemDiv3_008325 COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCC2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K10 compound treatment 0.223 -0.00956 -0.3 0.199 -0.0515 -1.87 -1.5368 -0.8098 3028966 ChemDiv3_008326 CCN(c1ccccc1)S(=O)(=O)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K11 compound treatment 0.207 -0.0256 -0.8 0.217 -0.0335 -1.22 -1.4277 -0.9792 3122967 ChemDiv3_008327 CCN(CC)C(=S)Nc1ccsc1C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K12 compound treatment 0.209 -0.0236 -0.74 0.241 -0.00947 -0.34 -0.7655 -0.9399 3122968 ChemDiv3_008328 CC1CCCCC1NC(=O)CCn2c(=O)oc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K13 compound treatment 0.206 -0.0266 -0.83 0.203 -0.0475 -1.73 -1.8103 -0.9438 3028967 ChemDiv3_008329 CCOC(=O)c1ccccc1NC(=S)N2CC(C)CC(C)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K14 compound treatment 0.262 0.0294 0.92 0.266 0.0155 0.57 1.0517 0.9725 3122969 ChemDiv3_008330 CC(=O)N1CCC2(CC1)CC(=O)c3cc(OCC(=O)N4CCCC4)ccc3O2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K15 compound treatment 0.168 -0.0646 -2.02 0.17 -0.0805 -2.93 -3.5013 -0.9836 3028968 ChemDiv3_008331 Cc1ccc(CSC2=NS(=O)(=O)c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K16 compound treatment 0.185 -0.0476 -1.49 0.187 -0.0635 -2.31 -2.6872 -0.9774 3123352 ChemDiv3_008332 CC(C)n1cnc2cc(NCc3ccc(Br)cc3)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K17 compound treatment 0.228 -0.00456 -0.14 0.234 -0.0165 -0.6 -0.525 -0.8518 3028969 ChemDiv3_008333 Clc1ccc(cc1)c2nnn3c2nc(Cl)c4ccccc43 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K18 compound treatment 0.157 -0.0756 -2.37 0.235 -0.0155 -0.56 -2.0713 -0.8516 3123148 ChemDiv3_008334 COc1cccc(CNc2ccc3n(cnc3c2)C(C)(C)C)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K19 compound treatment 0.24 0.00744 0.23 0.226 -0.0245 -0.89 -0.4653 -0.5053 3123149 ChemDiv3_008335 CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K20 compound treatment 0.221 -0.0116 -0.36 0.221 -0.0295 -1.07 -1.0147 -0.8961 3028970 ChemDiv3_008336 CCOc1ccc(OCC)c(NC(=O)C(NS(=O)(=O)c2cccs2)C(C)C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K21 compound treatment 0.195 -0.0376 -1.18 0.205 -0.0455 -1.66 -2.0023 -0.986 3123150 ChemDiv3_008337 Cc1noc(n1)c2cc3cc(Br)ccc3oc2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K22 compound treatment 0.238 0.00544 0.17 0.243 -0.00747 -0.27 -0.0718 -0.224 3028971 ChemDiv3_008338 O=S(=O)(NN1CCOCC1)c2cccc3cccnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K23 mock treatment 0.244 0.0114 0.36 0.251 5.33E-4 0.02 0.267 0.7444 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 K24 positive control 0.0 -0.233 -7.28 0.0 -0.25 -9.12 -11.5981 -0.9938 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L01 compound treatment 0.168 -0.0646 -2.02 0.157 -0.0935 -3.4 -3.836 -0.9691 3123151 ChemDiv3_008339 CCCCN(c1ccccc1)S(=O)(=O)c2cccc3cccnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L02 compound treatment 0.263 0.0304 0.95 0.257 0.00653 0.24 0.8422 0.8573 3123152 ChemDiv3_008340 Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c3noc4CCC(Cc34)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L03 compound treatment 0.203 -0.0296 -0.93 0.203 -0.0475 -1.73 -1.8767 -0.9572 3028972 ChemDiv3_008341 Brc1ccc(s1)S(=O)(=O)NCC(=O)NCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L04 compound treatment 0.235 0.00244 0.08 0.247 -0.00347 -0.13 -0.0353 -0.2392 3123153 ChemDiv3_008342 COc1ccc2-c3onc(C(=O)N4C(C)CCCC4C)c3CCc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L05 compound treatment 0.175 -0.0576 -1.8 0.18 -0.0705 -2.57 -3.0888 -0.9851 3028973 ChemDiv3_008343 CCc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L06 compound treatment 0.257 0.0244 0.77 0.244 -0.00647 -0.24 0.3746 0.4679 3123154 ChemDiv3_008344 COc1cccc(c1)c2cc(nc(n2)n3cccn3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L07 compound treatment 0.199 -0.0336 -1.05 0.2 -0.0505 -1.84 -2.0425 -0.9649 3028974 ChemDiv3_008345 Brc1ccc(cc1)c2cc(no2)C(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L08 compound treatment 0.163 -0.0696 -2.18 0.15 -0.1 -3.66 -4.127 -0.9693 3123155 ChemDiv3_008346 Clc1ccc(s1)c2cc(C(=O)NC3CCCC3)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L09 compound treatment 0.248 0.0154 0.48 0.251 5.33E-4 0.02 0.3556 0.7349 3123156 ChemDiv3_008347 COc1cccc(c1)c2cc(no2)C(=O)N3CCCCC3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L10 compound treatment 0.197 -0.0356 -1.11 0.221 -0.0295 -1.07 -1.5461 -0.9998 3028975 ChemDiv3_008348 CCOc1ccc(NC(=O)c2cn(CC(C)C)c(=O)c3n(C)c4ccccc4c23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L11 compound treatment 0.205 -0.0276 -0.86 0.208 -0.0425 -1.55 -1.7037 -0.9621 3123157 ChemDiv3_008349 Cc1cc(NC(=O)c2cc(on2)c3ccc4OCOc4c3)n(n1)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L12 compound treatment 0.207 -0.0256 -0.8 0.205 -0.0455 -1.66 -1.7366 -0.9444 3028976 ChemDiv3_008350 CSc1ccc(cc1)c2nc3ccc(C)cn3c2NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L13 compound treatment 0.191 -0.0416 -1.3 0.194 -0.0565 -2.06 -2.3741 -0.9757 3123158 ChemDiv3_008351 O=C(NCc1cccs1)c2cc(on2)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L14 compound treatment 0.239 0.00644 0.2 0.245 -0.00547 -0.2 0.0018 0.0063 3123159 ChemDiv3_008352 CCC(C)NC(=O)C1C2N(CCc3ccccc23)C(=O)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L15 compound treatment 0.224 -0.00856 -0.27 0.229 -0.0215 -0.78 -0.7423 -0.8983 3028977 ChemDiv3_008353 Clc1ccc(cc1Cl)c2cc(no2)C(=O)NCC=C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L16 compound treatment 0.254 0.0214 0.67 0.258 0.00753 0.27 0.6686 0.922 3123160 ChemDiv3_008354 CCN(Cc1ccccc1)C(=O)Cn2c(=O)n(c3cccc(OC)c3)c(=O)c4sccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L17 compound treatment 0.207 -0.0256 -0.8 0.246 -0.00447 -0.16 -0.681 -0.8337 3028978 ChemDiv3_008355 Cc1cc(no1)C(=O)Nc2cccnc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L18 compound treatment 0.195 -0.0376 -1.18 0.192 -0.0585 -2.13 -2.337 -0.9609 3123161 ChemDiv3_008356 CCOc1ccc(cc1)n2c(=O)n(CC(=O)Nc3cccc(c3)C(F)(F)F)c4ccsc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L19 compound treatment 0.239 0.00644 0.2 0.228 -0.0225 -0.82 -0.4359 -0.5174 3028979 ChemDiv3_008357 CC(C)NC(=O)c1cc(on1)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L20 compound treatment 0.242 0.00944 0.3 0.242 -0.00847 -0.31 -0.009 -0.0211 3123162 ChemDiv3_008358 CC(C)(C)C(=O)Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c3sccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L21 compound treatment 0.233 4.38E-4 0.01 0.248 -0.00247 -0.09 -0.0538 -0.5924 3028980 ChemDiv3_008359 O=C(NCCCn1ccnc1)c2noc3CCCCc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L22 compound treatment 0.246 0.0134 0.42 0.243 -0.00747 -0.27 0.1053 0.2102 3123163 ChemDiv3_008360 COc1cc(OC)cc(c1)n2c(=O)n(CC(=O)c3ccc(Cl)cc3)c4ccsc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L23 mock treatment 0.206 -0.0266 -0.83 0.254 0.00353 0.13 -0.4972 -0.5907 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 L24 positive control 0.0 -0.233 -7.28 0.0 -0.25 -9.12 -11.5981 -0.9938 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M01 compound treatment 0.206 -0.0266 -0.83 0.186 -0.0645 -2.35 -2.248 -0.9027 3028981 ChemDiv3_008361 CN1C(=O)/C(=C(\O)/C=C/c2ccc(C)cc2)/C3CC1(C)Oc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M02 compound treatment 0.266 0.0334 1.05 0.27 0.0195 0.71 1.2433 0.9822 3123164 ChemDiv3_008362 CCOc1ccccc1C2C(=C(C)Nc3nc4ccccc4n23)C(=O)N5CCOCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M03 compound treatment 0.175 -0.0576 -1.8 0.192 -0.0585 -2.13 -2.7799 -0.9966 3028982 ChemDiv3_008363 O=c1n(Cc2ccccc2)c(=O)c3ccccc3n1Cc4ccccc4C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M04 compound treatment 0.216 -0.0166 -0.52 0.218 -0.0325 -1.18 -1.2026 -0.9316 3123165 ChemDiv3_008364 NC(=O)C1C(C=C(NC1=O)c2ccccc2)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M05 compound treatment 0.226 -0.00656 -0.21 0.223 -0.0275 -1.0 -0.8525 -0.835 3028983 ChemDiv3_008365 CCCN1C(=S)NC2C(C)C1(C)Oc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M06 compound treatment 0.248 0.0154 0.48 0.244 -0.00647 -0.24 0.1753 0.3261 3123166 ChemDiv3_008366 CCC1Oc2ccc(C)cc2N(CC(=O)NCC3COc4ccccc4O3)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M07 compound treatment 0.236 0.00344 0.11 0.245 -0.00547 -0.2 -0.0646 -0.2856 3123167 ChemDiv3_008367 COC(=O)c1ccc2c(=O)n(c(Nc3ccccc3)nc2c1)c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M08 compound treatment 0.233 4.38E-4 0.01 0.233 -0.0175 -0.64 -0.44 -0.6917 3028984 ChemDiv3_008368 CCC(C)NS(=O)(=O)c1cccs1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M09 compound treatment 0.242 0.00944 0.3 0.234 -0.0165 -0.6 -0.215 -0.3216 3028985 ChemDiv3_008369 CCN(CC)C(=S)Nc1cc(ccc1C(=O)OC)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M10 compound treatment 0.154 -0.0786 -2.46 0.157 -0.0935 -3.4 -4.146 -0.9873 3123168 ChemDiv3_008370 CC1CCc2ccc(F)cc2N1S(=O)(=O)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M11 compound treatment 0.199 -0.0336 -1.05 0.209 -0.0415 -1.51 -1.8108 -0.9843 3123169 ChemDiv3_008371 O=C(CCCn1c(=O)c2sc3ccccc3c2[nH]c1=S)NC4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M12 compound treatment 0.219 -0.0136 -0.42 0.215 -0.0355 -1.29 -1.2135 -0.8926 3028986 ChemDiv3_008372 Fc1ccc(cc1)N2CCN(CCCNC(=O)CCn3c(=O)oc4ccccc34)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M13 compound treatment 0.231 -0.00156 -0.05 0.22 -0.0305 -1.11 -0.819 -0.7376 1074952 ChemDiv3_008373 Nc1c(nnn1c2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M14 compound treatment 0.258 0.0254 0.8 0.26 0.00953 0.35 0.8087 0.9307 3029045 ChemDiv3_008374 O=C(COc1ccc2OC3(CCCCC3)CC(=O)c2c1)NCc4cccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M15 compound treatment 0.227 -0.00556 -0.17 0.248 -0.00247 -0.09 -0.1867 -0.9525 3029046 ChemDiv3_008375 O=C1CCC(=O)N1Nc2nc3ccccc3c4nc(nn24)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M16 compound treatment 0.181 -0.0516 -1.61 0.178 -0.0725 -2.64 -3.0075 -0.9722 3029047 ChemDiv3_008376 CCCCn1cnc2cc(NCc3ccc(Br)cc3)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M17 compound treatment 0.179 -0.0536 -1.68 0.221 -0.0295 -1.07 -1.9447 -0.9767 3029048 ChemDiv3_008377 Clc1nc2c(nnn2c3ccccc13)S(=O)(=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M18 compound treatment 0.235 0.00244 0.08 0.226 -0.0245 -0.89 -0.576 -0.6442 3029049 ChemDiv3_008378 CC(C)(C)n1cnc2cc(NCc3ccccn3)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M19 compound treatment 0.242 0.00944 0.3 0.242 -0.00847 -0.31 -0.009 -0.0211 1548756 ChemDiv3_008379 CCOC(=O)CC(=O)Nc1ccsc1C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M20 compound treatment 0.187 -0.0456 -1.43 0.188 -0.0625 -2.27 -2.6172 -0.9748 3029050 ChemDiv3_008380 Cc1ccc(C)c(c1)N2CCN(CC2)S(=O)(=O)c3ccc4NC(=O)CCc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M21 compound treatment 0.186 -0.0466 -1.46 0.214 -0.0365 -1.33 -1.9699 -0.9989 3123170 ChemDiv3_008381 Cc1ccc(cc1)c2csc(n2)c3ccccc3N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M22 compound treatment 0.233 4.38E-4 0.01 0.236 -0.0145 -0.53 -0.3628 -0.6885 1619066 ChemDiv3_008382 O=S(=O)(NC1CCCC1)c2cccc3cccnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M23 mock treatment 0.201 -0.0316 -0.99 0.253 0.00253 0.09 -0.6336 -0.6383 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 M24 positive control 0.002 -0.231 -7.22 0.0 -0.25 -9.12 -11.5539 -0.9933 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N01 compound treatment 0.219 -0.0136 -0.42 0.172 -0.0785 -2.86 -2.3206 -0.8034 3029051 ChemDiv3_008383 CC1CC(C)CN(CCCNS(=O)(=O)c2cccc3cccnc23)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N02 compound treatment 0.204 -0.0286 -0.89 0.179 -0.0715 -2.6 -2.4725 -0.8986 3123171 ChemDiv3_008384 O=C(NCCc1ccccc1)c2noc-3c2CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N03 compound treatment 0.205 -0.0276 -0.86 0.223 -0.0275 -1.0 -1.3175 -0.9973 3123172 ChemDiv3_008385 CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N04 compound treatment 0.256 0.0234 0.73 0.254 0.00353 0.13 0.6099 0.8186 3029052 ChemDiv3_008386 COc1ccc2-c3onc(C(=O)N4CCCC4)c3CCc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N05 compound treatment 0.213 -0.0196 -0.61 0.215 -0.0355 -1.29 -1.3463 -0.9419 3123173 ChemDiv3_008387 O=C(CCS(=O)(=O)c1cccs1)Nc2ccc(cc2)C(=O)NCc3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N06 compound treatment 0.247 0.0144 0.45 0.241 -0.00947 -0.34 0.0759 0.1336 3029053 ChemDiv3_008388 COc1cccc(c1)c2cc(nc(n2)n3cc(C)c(=O)[nH]c3=O)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N07 compound treatment 0.209 -0.0236 -0.74 0.213 -0.0375 -1.36 -1.4864 -0.9584 3123174 ChemDiv3_008389 Oc1ccc(cc1)c2cc(no2)C(=O)N3CCN(Cc4ccccc4)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N08 compound treatment 0.246 0.0134 0.42 0.254 0.00353 0.13 0.3885 0.883 3123353 ChemDiv3_008390 COc1ccccc1N2C(=O)C3C(NC(Cc4ccccc4)(C3C2=O)C(=O)O)c5ccc(F)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N09 compound treatment 0.226 -0.00656 -0.21 0.209 -0.0415 -1.51 -1.2129 -0.796 3029054 ChemDiv3_008391 COc1cccc(c1)c2cc(no2)C(=O)N(C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N10 compound treatment 0.205 -0.0276 -0.86 0.217 -0.0335 -1.22 -1.472 -0.9857 3123354 ChemDiv3_008392 CCOc1ccc(CCNC(=O)c2cn(CC(C)C)c(=O)c3n(C)c4ccccc4c23)cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N11 compound treatment 0.237 0.00444 0.14 0.238 -0.0125 -0.45 -0.2227 -0.4692 3029055 ChemDiv3_008393 CCOC(=O)c1c(NC(=O)c2cc(on2)c3ccc4OCOc4c3)sc5CCCCc15 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N12 compound treatment 0.242 0.00944 0.3 0.236 -0.0145 -0.53 -0.1635 -0.2707 3123355 ChemDiv3_008394 NNC(=O)CNc1c(nc2ccccn12)c3ccsc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N13 compound treatment 0.188 -0.0446 -1.4 0.188 -0.0625 -2.27 -2.595 -0.9725 3029056 ChemDiv3_008395 O=C(N1CCCc2ccccc12)c3cc(on3)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N14 compound treatment 0.259 0.0264 0.83 0.266 0.0155 0.57 0.9853 0.9827 3123356 ChemDiv3_008396 CN(C1CCCCC1)C(=O)C2C3N(CCc4ccccc34)C(=O)c5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N15 compound treatment 0.211 -0.0216 -0.68 0.211 -0.0395 -1.44 -1.4936 -0.9407 3029057 ChemDiv3_008397 CC(C)CNC(=O)c1cc(on1)c2ccccc2O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N16 compound treatment 0.223 -0.00956 -0.3 0.229 -0.0215 -0.78 -0.7644 -0.9133 3123357 ChemDiv3_008398 CCOc1ccc(cc1)n2c(=O)n(CC(=O)NC3CCCC3)c4ccsc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N17 compound treatment 0.2 -0.0326 -1.02 0.229 -0.0215 -0.78 -1.2737 -0.9914 3029058 ChemDiv3_008399 O=C(NCc1ccccc1)c2cc(on2)C3CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N18 compound treatment 0.183 -0.0496 -1.55 0.195 -0.0555 -2.02 -2.5255 -0.9915 3123358 ChemDiv3_008400 Cc1ccc(cc1F)n2c(=O)n(CC(=O)c3ccc(Br)cc3)c4ccsc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N19 compound treatment 0.244 0.0114 0.36 0.245 -0.00547 -0.2 0.1125 0.2746 3029059 ChemDiv3_008401 CC(C)c1cc(no1)C(=O)Nc2cccnc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N20 compound treatment 0.228 -0.00456 -0.14 0.234 -0.0165 -0.6 -0.525 -0.8518 3123359 ChemDiv3_008402 COc1ccc(CNC(=O)CCn2c(=O)n(Cc3cc(C)ccc3C)c4ccsc4c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N21 compound treatment 0.245 0.0124 0.39 0.263 0.0125 0.46 0.5981 0.9969 3029060 ChemDiv3_008403 O=C(N1CCCCC1)c2noc3CCCCc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N22 compound treatment 0.201 -0.0316 -0.99 0.22 -0.0305 -1.11 -1.4833 -0.9983 3123360 ChemDiv3_008404 O=C(NCc1ccco1)c2ccc(Cn3c(=O)n(Cc4ccccc4C#N)c5ccsc5c3=O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N23 mock treatment 0.234 0.00144 0.05 0.256 0.00553 0.2 0.1743 0.8443 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 N24 positive control 0.0 -0.233 -7.28 0.0 -0.25 -9.12 -11.5981 -0.9938 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O01 compound treatment 0.214 -0.0186 -0.58 0.21 -0.0405 -1.47 -1.4529 -0.9173 3029061 ChemDiv3_008405 CC1(CC2NC(=O)N1Cc3ccccc3)Oc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O02 compound treatment 0.229 -0.00356 -0.11 0.25 -4.67E-4 -0.02 -0.0909 -0.8055 3123361 ChemDiv3_008406 CC1=C(C(c2ccc(Br)cc2)n3c(N1)nc4ccccc34)C(=O)N5CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O03 compound treatment 0.25 0.0174 0.55 0.245 -0.00547 -0.2 0.2454 0.4222 3123362 ChemDiv3_008407 CC(NC(=O)CCCn1c(=O)[nH]c2ccsc2c1=O)C3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O04 compound treatment 0.237 0.00444 0.14 0.242 -0.00847 -0.31 -0.1197 -0.3541 3029062 ChemDiv3_008408 NC1=NC(CC(=O)N1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O05 compound treatment 0.224 -0.00856 -0.27 0.226 -0.0245 -0.89 -0.8195 -0.8809 3029063 ChemDiv3_008409 COc1ccc(NC(=O)Cn2c(cn(c3ccc(C)cc3)c2=O)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O06 compound treatment 0.202 -0.0306 -0.96 0.202 -0.0485 -1.76 -1.9246 -0.9587 3123363 ChemDiv3_008410 CC(C)Cc1ccc(cc1)S(=O)(=O)NC2CCCCC2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O07 compound treatment 0.219 -0.0136 -0.42 0.224 -0.0265 -0.96 -0.9817 -0.9322 3123364 ChemDiv3_008411 O=c1sc(nc2ccsc12)N3CCN(CC3)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O08 compound treatment 0.237 0.00444 0.14 0.206 -0.0445 -1.62 -1.0466 -0.6441 3029064 ChemDiv3_008412 CC(C)(C)NS(=O)(=O)c1cccs1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O09 compound treatment 0.19 -0.0426 -1.33 0.195 -0.0555 -2.02 -2.3705 -0.9797 3029065 ChemDiv3_008413 COC(=O)c1sccc1NC(=S)N2CCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O10 compound treatment 0.244 0.0114 0.36 0.241 -0.00947 -0.34 0.0095 0.0191 1674734 ChemDiv3_008414 NC(=O)c1ccccc1NS(=O)(=O)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O11 compound treatment 0.191 -0.0416 -1.3 0.192 -0.0585 -2.13 -2.4256 -0.9721 3123365 ChemDiv3_008415 CCOC(=O)c1ccccc1NC(=S)N(C)Cc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O12 compound treatment 0.221 -0.0116 -0.36 0.217 -0.0335 -1.22 -1.1177 -0.8792 3029066 ChemDiv3_008416 O=C(NC1CCCC1)c2cc(=O)[nH]c3ccc(cc23)S(=O)(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O13 compound treatment 0.245 0.0124 0.39 0.242 -0.00847 -0.31 0.0574 0.1156 3123366 ChemDiv3_008417 Cc1cccc(C)c1NC2=NC3CS(=O)(=O)CC3S2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O14 compound treatment 0.236 0.00344 0.11 0.237 -0.0135 -0.49 -0.2706 -0.539 3123367 ChemDiv3_008418 Cc1ccc(CNC(=O)COc2ccc3OC4(CCCCC4)CC(=O)c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O15 compound treatment 0.21 -0.0226 -0.71 0.217 -0.0335 -1.22 -1.3612 -0.9664 3029067 ChemDiv3_008419 O=c1[nH]c2ccccc2c3nc(nn13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O16 compound treatment 0.202 -0.0306 -0.96 0.218 -0.0325 -1.18 -1.5126 -0.9945 3123368 ChemDiv3_008420 CCc1ccc(CNc2ccc3n(C)cnc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O17 compound treatment 0.228 -0.00456 -0.14 0.21 -0.0405 -1.47 -1.1429 -0.772 3029068 ChemDiv3_008421 CN(Cc1ccccc1)c2nc3c(nnn3c4ccccc24)S(=O)(=O)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O18 compound treatment 0.215 -0.0176 -0.55 0.228 -0.0225 -0.82 -0.9673 -0.9813 3123369 ChemDiv3_008422 CCCn1cnc2cc(NCc3cccs3)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O19 compound treatment 0.185 -0.0476 -1.49 0.201 -0.0495 -1.8 -2.3267 -0.9955 3123370 ChemDiv3_008423 Fc1ccc(Cn2c(=O)c3ccccc3n4c(=O)[nH]nc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O20 compound treatment 0.208 -0.0246 -0.77 0.207 -0.0435 -1.58 -1.663 -0.9451 3029069 ChemDiv3_008424 CCc1cccc(NS(=O)(=O)c2ccc3NC(=O)CCc3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O21 compound treatment 0.175 -0.0576 -1.8 0.182 -0.0685 -2.49 -3.0374 -0.9873 3123371 ChemDiv3_008425 Cc1ccc(NC(=O)CSC2=NC3(CCCCC3)Nc4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O22 compound treatment 0.225 -0.00756 -0.24 0.266 0.0155 0.57 0.2325 0.3792 3029070 ChemDiv3_008426 COC(CN(C)S(=O)(=O)c1cccc2cccnc12)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O23 mock treatment 0.244 0.0114 0.36 0.26 0.00953 0.35 0.4987 0.9999 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 O24 positive control 0.005 -0.228 -7.13 0.001 -0.249 -9.08 -11.4617 -0.9928 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P01 compound treatment 0.239 0.00644 0.2 0.236 -0.0145 -0.53 -0.2299 -0.4077 3123372 ChemDiv3_008427 CCOc1ccccc1N(C)S(=O)(=O)c2cccc3cccnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P02 compound treatment 0.195 -0.0376 -1.18 0.214 -0.0365 -1.33 -1.7706 -0.9982 3029071 ChemDiv3_008428 O=C(NCc1ccccc1)c2noc-3c2CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P03 compound treatment 0.266 0.0334 1.05 0.263 0.0125 0.46 1.0631 0.9307 3123373 ChemDiv3_008429 COc1ccc(cc1)N2CCN(CC2)C(=O)CCNS(=O)(=O)c3ccc(Br)s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P04 compound treatment 0.23 -0.00256 -0.08 0.233 -0.0175 -0.64 -0.5065 -0.7901 3123374 ChemDiv3_008430 COc1ccc2-c3onc(C(=O)N(C)c4ccccc4)c3CCc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P05 compound treatment 0.228 -0.00456 -0.14 0.23 -0.0205 -0.75 -0.628 -0.8276 3029072 ChemDiv3_008431 Cn1c2ccccc2c3c(cn(C)c(=O)c13)C(=O)NCCCN4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P06 compound treatment 0.243 0.0104 0.33 0.236 -0.0145 -0.53 -0.1414 -0.228 3123375 ChemDiv3_008432 FC(F)(F)c1cc(nc(n1)n2cccn2)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P07 compound treatment 0.237 0.00444 0.14 0.236 -0.0145 -0.53 -0.2742 -0.5034 3029073 ChemDiv3_008433 CC(C)NC(=O)c1cc(on1)c2ccc(O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P08 compound treatment 0.252 0.0194 0.61 0.211 -0.0395 -1.44 -0.5858 -0.3753 3123376 ChemDiv3_008434 COc1ccc(cc1)C2NC(CC(C)C)(C3C2C(=O)N(C3=O)c4ccccc4OC)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P09 compound treatment 0.206 -0.0266 -0.83 0.227 -0.0235 -0.85 -1.1923 -0.9999 3029074 ChemDiv3_008435 COc1cccc(c1)c2cc(no2)C(=O)NC(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P10 compound treatment 0.243 0.0104 0.33 0.247 -0.00347 -0.13 0.1419 0.4049 3123377 ChemDiv3_008436 CC(C)CCNC(=O)c1cn(CC(C)C)c(=O)c2n(C)c3ccccc3c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P11 compound treatment 0.235 0.00244 0.08 0.242 -0.00847 -0.31 -0.164 -0.5164 3123378 ChemDiv3_008437 Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c3cc(on3)c4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P12 compound treatment 0.223 -0.00956 -0.3 0.217 -0.0335 -1.22 -1.0734 -0.8554 3029075 ChemDiv3_008438 CC(C)c1ccc(Nc2c(nc3[nH]cnn23)c4ccc(cc4)N(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P13 compound treatment 0.231 -0.00156 -0.05 0.229 -0.0215 -0.78 -0.5873 -0.7499 3029076 ChemDiv3_008439 CC(C)CNC(=O)c1cc(on1)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P14 compound treatment 0.268 0.0354 1.11 0.271 0.0205 0.75 1.3133 0.9815 3120512 ChemDiv3_008440 CCOC(=O)C1CCN(CC1)C(=O)C2C3N(CCc4ccccc34)C(=O)c5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P15 compound treatment 0.225 -0.00756 -0.24 0.229 -0.0215 -0.78 -0.7201 -0.8818 3029077 ChemDiv3_008441 CCN(CC)C(=O)c1cc(on1)c2ccccc2O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P16 compound treatment 0.189 -0.0436 -1.36 0.236 -0.0145 -0.53 -1.337 -0.9144 3120313 ChemDiv3_008442 FC(F)(F)c1cccc(c1)n2c(=O)n(CC(=O)N3CCCc4ccccc34)c5ccsc5c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P17 compound treatment 0.245 0.0124 0.39 0.214 -0.0365 -1.33 -0.6635 -0.4795 3029078 ChemDiv3_008443 CCC(C)NC(=O)c1cc(on1)C2CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P18 compound treatment 0.203 -0.0296 -0.93 0.221 -0.0295 -1.07 -1.4132 -0.9973 3120314 ChemDiv3_008444 Cc1cccc(NC(=O)Cn2c(=O)n(c3ccc(F)cc3)c(=O)c4sccc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P19 compound treatment 0.233 4.38E-4 0.01 0.233 -0.0175 -0.64 -0.44 -0.6917 3029079 ChemDiv3_008445 CCCc1cc(no1)C(=O)N(C2CCCCC2)C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P20 compound treatment 0.236 0.00344 0.11 0.245 -0.00547 -0.2 -0.0646 -0.2856 3120315 ChemDiv3_008446 COc1ccc(CNC(=O)CCn2c(=O)n(CC(=O)N3CCCCC3C)c4ccsc4c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P21 compound treatment 0.256 0.0234 0.73 0.255 0.00453 0.17 0.6357 0.845 3029080 ChemDiv3_008447 O=C(N(C1CCCCC1)C2CCCCC2)c3noc4CCCCc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P22 compound treatment 0.223 -0.00956 -0.3 0.237 -0.0135 -0.49 -0.5585 -0.972 3120316 ChemDiv3_008448 Cc1ccc(CNC(=O)Cc2ccc(cc2)n3c(=O)n(Cc4ccccc4)c5ccsc5c3=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P23 mock treatment 0.25 0.0174 0.55 0.262 0.0115 0.42 0.683 0.9916 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2024 P24 positive control 0.001 -0.232 -7.25 0.001 -0.249 -9.08 -11.5503 -0.9938 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A01 compound treatment 0.109 -0.127 -3.98 0.225 -0.005 -0.18 -2.9452 -0.7387 3120317 ChemDiv3_008449 O=C(Cc1ccc(cc1)n2c(=O)n(Cc3ccccc3C#N)c4ccsc4c2=O)Nc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A02 compound treatment 0.17 -0.0662 -2.07 0.217 -0.013 -0.47 -1.8005 -0.8468 3029081 ChemDiv3_008450 CN(CC(=O)Nc1cccc(C)c1C)S(=O)(=O)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A03 compound treatment 0.157 -0.0792 -2.48 0.231 0.001 0.04 -1.7279 -0.6967 3029082 ChemDiv3_008451 O=C(Nc1ccccc1)c2cc3c(=O)n4ccccc4nc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A04 compound treatment 0.203 -0.0332 -1.04 0.256 0.026 0.95 -0.0657 -0.0467 3029144 ChemDiv3_008452 CCN(Cc1ccccc1)C(=O)Cn2c(=O)n(c3ccc(C)cc3)c(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A05 compound treatment 0.146 -0.0902 -2.82 0.171 -0.059 -2.15 -3.5163 -0.9909 1281503 ChemDiv3_008453 CCCCn1c(=O)c2ccccc2c3ccccc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A06 compound treatment 0.191 -0.0452 -1.42 0.204 -0.026 -0.95 -1.6702 -0.9809 3029145 ChemDiv3_008454 O=C(CCn1c(=O)n(Cc2ccccc2)c3ccccc3c1=O)NCc4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A07 compound treatment 0.232 -0.0042 -0.13 0.26 0.03 1.09 0.6794 0.6175 3029146 ChemDiv3_008455 COC(=O)CSc1nnc(CNC(=O)c2cccs2)n1c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A08 compound treatment 0.216 -0.0202 -0.63 0.251 0.021 0.76 0.0934 0.0941 3029147 ChemDiv3_008456 Fc1ccc(cc1)C(=O)Cn2c(=O)n(CCCC(=O)NC3CCCC3)c(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A09 compound treatment 0.183 -0.0532 -1.67 0.181 -0.049 -1.78 -2.4396 -0.9994 3029148 ChemDiv3_008457 CC1(CC2/C(=C(/O)\C=C\c3ccccc3)/C(=O)N1)Oc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A10 compound treatment 0.225 -0.0112 -0.35 0.241 0.011 0.4 0.0352 0.0662 3120318 ChemDiv3_008458 CN(C1CCCCC1)C(=O)Cn2c(=O)n(CCC(=O)NCCc3ccccc3)c(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A11 compound treatment 0.244 0.0078 0.24 0.255 0.025 0.91 0.8164 0.8662 3029149 ChemDiv3_008459 O=C/1/C(=C/c2cccnc2)/CS\C1=C/c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A12 compound treatment 0.218 -0.0182 -0.57 0.228 -0.002 -0.07 -0.4545 -0.791 3120319 ChemDiv3_008460 CCCCN(CC)C(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c3cc(OC)c(OC)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A13 compound treatment 0.167 -0.0692 -2.17 0.172 -0.058 -2.11 -3.0255 -0.9999 3029150 ChemDiv3_008461 CCCSC1=N/C(=C/c2cccs2)/C(=O)N1c3ccc(F)c(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A14 compound treatment 0.167 -0.0692 -2.17 0.169 -0.061 -2.22 -3.1028 -0.9999 3120320 ChemDiv3_008462 CCc1ccc(NS(=O)(=O)c2ccc3[nH]c(nc3c2)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A15 compound treatment 0.243 0.0068 0.21 0.242 0.012 0.44 0.4595 0.9454 3120321 ChemDiv3_008463 CC1(C)N=C(SCC(=O)Nc2ccccc2)C(=N1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A16 compound treatment 0.186 -0.0502 -1.57 0.19 -0.04 -1.46 -2.1414 -0.9993 3029151 ChemDiv3_008464 CCOC(=O)c1ccc(NC(=O)CSc2nccn2c3cccc(C)c3C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A17 compound treatment 0.228 -0.0082 -0.26 0.234 0.004 0.15 -0.0786 -0.2662 3120322 ChemDiv3_008465 Clc1ccc(cc1)C(=O)CSC2=NN3CCCC(=O)N=C3S2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A18 compound treatment 0.21 -0.0262 -0.82 0.208 -0.022 -0.8 -1.1466 -0.9999 3120323 ChemDiv3_008466 CCN1CCN(CC1)c2cc(C)c3cc(NC(=S)N(C)Cc4ccccc4)ccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A19 compound treatment 0.232 -0.0042 -0.13 0.231 0.001 0.04 -0.0673 -0.4928 3029152 ChemDiv3_008467 Clc1ccc(cc1)S(=O)(=O)C2(CC2)C(=O)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A20 compound treatment 0.193 -0.0432 -1.35 0.202 -0.028 -1.02 -1.6774 -0.9903 3120324 ChemDiv3_008468 CC1CCCC(C)N1CCNC(=O)Nc2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A21 compound treatment 0.238 0.0018 0.06 0.253 0.023 0.84 0.632 0.753 3029153 ChemDiv3_008469 CCN(CC)C(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c3c4CCCc4sc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A22 compound treatment 0.196 -0.0402 -1.26 0.197 -0.033 -1.2 -1.7398 -0.9997 3120325 ChemDiv3_008470 Clc1ccc(NC(=O)NCCN2CCN(CC2)c3cccc(Cl)c3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A23 mock treatment 0.242 0.0058 0.18 0.235 0.005 0.18 0.2572 1.0 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 A24 positive control 0.005 -0.231 -7.24 0.001 -0.229 -8.34 -11.0153 -0.9975 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B01 compound treatment 0.224 -0.0122 -0.38 0.238 0.008 0.29 -0.0642 -0.1336 3120326 ChemDiv3_008471 C(C1COC(O1)(c2ccccc2)c3ccccc3)n4cncn4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B02 compound treatment 0.202 -0.0342 -1.07 0.217 -0.013 -0.47 -1.092 -0.9326 3029154 ChemDiv3_008472 Fc1ccc(cc1)C(=O)NCCn2ccc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B03 compound treatment 0.264 0.0278 0.87 0.265 0.035 1.27 1.5167 0.9827 3120327 ChemDiv3_008473 CC(C)CCNC(=O)C1C(N(C)C(=O)c2ccccc12)c3cn(C)c4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B04 compound treatment 0.138 -0.0982 -3.08 0.156 -0.074 -2.69 -4.0796 -0.9978 3029155 ChemDiv3_008474 Cc1cc2ccccc2n1CCNC(=O)C3(CCCC3)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B05 compound treatment 0.228 -0.0082 -0.26 0.23 0.0 0.0 -0.1816 -0.7071 3120328 ChemDiv3_008475 Brc1ccc(s1)S(=O)(=O)NC(C(=O)N2CCOCC2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B06 compound treatment 0.17 -0.0662 -2.07 0.201 -0.029 -1.06 -2.2125 -0.951 1299511 ChemDiv3_008476 CC1CCCC(N1C(=O)CCS)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B07 compound treatment 0.168 -0.0682 -2.14 0.171 -0.059 -2.15 -3.0292 -1.0 3120329 ChemDiv3_008477 COc1ccc2nc(NC(=O)C3CCCN(C3)S(=O)(=O)c4cccc5nonc45)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B08 compound treatment 0.168 -0.0682 -2.14 0.18 -0.05 -1.82 -2.7974 -0.9968 3029156 ChemDiv3_008478 CCOC(=O)C1C(CC(=CC1=O)c2cccc(OC)c2)c3ccc(CC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B09 compound treatment 0.177 -0.0592 -1.85 0.18 -0.05 -1.82 -2.5982 -1.0 3120330 ChemDiv3_008479 Clc1ccccc1CN2COc3cc4OCOc4cc3C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B10 compound treatment 0.232 -0.0042 -0.13 0.246 0.016 0.58 0.319 0.534 3120331 ChemDiv3_008480 CC1CC(C)CN(C1)C(=O)Cc2c([nH]c3ccc(Cl)cc23)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B11 compound treatment 0.208 -0.0282 -0.88 0.236 0.006 0.22 -0.4699 -0.5166 3029157 ChemDiv3_008481 COC(=O)C1C(C)Cc2[nH]c(C(=O)OC(C)C)c(C)c2C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B12 compound treatment 0.242 0.0058 0.18 0.242 0.012 0.44 0.4374 0.9244 3120332 ChemDiv3_008482 CC1CC(C)CN(C1)C(=O)CSc2nnc(o2)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B13 compound treatment 0.211 -0.0252 -0.79 0.21 -0.02 -0.73 -1.0729 -0.9992 3029158 ChemDiv3_008483 CCCc1c([nH]c2CC(C)(C)CC(=O)c12)C(=O)OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B14 compound treatment 0.254 0.0178 0.56 0.257 0.027 0.98 1.0893 0.9639 3120333 ChemDiv3_008484 CCOC(=O)N1CCN(CC1)C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B15 compound treatment 0.168 -0.0682 -2.14 0.201 -0.029 -1.06 -2.2567 -0.9473 3029159 ChemDiv3_008485 Cc1cccc(c1)C2CC(=O)NC3=C2C(=O)CC(C3)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B16 compound treatment 0.202 -0.0342 -1.07 0.206 -0.024 -0.87 -1.3752 -0.9949 3120334 ChemDiv3_008486 COc1ccc(OC)c(c1)C(N2CCN(CC2)c3ccccc3)c4c(O)[nH]c(=S)[nH]c4=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B17 compound treatment 0.196 -0.0402 -1.26 0.208 -0.022 -0.8 -1.4565 -0.9762 3120335 ChemDiv3_008487 Cc1cc2cc(CCNC(=O)/C=C\c3ccccc3)c(=O)[nH]c2cc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B18 compound treatment 0.195 -0.0412 -1.29 0.181 -0.049 -1.78 -2.1738 -0.9873 3029160 ChemDiv3_008488 CCOc1ccc(cc1)C(=O)/C=C(/Nc2cccc(C)c2)\C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B19 compound treatment 0.214 -0.0222 -0.7 0.252 0.022 0.8 0.0749 0.0706 3120336 ChemDiv3_008489 COc1cc(/C=C\C(=O)NCCc2cc3ccc(C)cc3[nH]c2=O)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B20 compound treatment 0.139 -0.0972 -3.04 0.139 -0.091 -3.31 -4.4952 -0.9991 3029161 ChemDiv3_008490 O=C(/C=C/1\Nc2ccccc2NC1=O)c3ccc(cc3)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B21 compound treatment 0.179 -0.0572 -1.79 0.204 -0.026 -0.95 -1.9359 -0.9556 3120337 ChemDiv3_008491 COc1ccc(cc1)S(=O)(=O)NCCc2cc3ccc(OC)cc3[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B22 compound treatment 0.122 -0.114 -3.58 0.147 -0.083 -3.02 -4.6656 -0.9965 3029162 ChemDiv3_008492 O=C(/C=C\1/Nc2ccccc2NC1=O)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B23 mock treatment 0.237 8.0E-4 0.03 0.24 0.01 0.36 0.2752 0.754 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 B24 positive control 0.003 -0.233 -7.3 -0.001 -0.231 -8.41 -11.1111 -0.9975 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C01 compound treatment 0.234 -0.0022 -0.07 0.246 0.016 0.58 0.3632 0.6192 3120338 ChemDiv3_008493 NC(=O)Cn1c(=O)n(CCC(=O)NCCc2ccc(Cl)cc2)c(=O)c3sccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C02 compound treatment 0.238 0.0018 0.06 0.232 0.002 0.07 0.0913 0.992 3029163 ChemDiv3_008494 CN(CC(=O)NCc1ccc(C)cc1)S(=O)(=O)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C03 compound treatment 0.247 0.0108 0.34 0.234 0.004 0.15 0.3421 0.9291 3120513 ChemDiv3_008495 CN(Cc1ccccc1)C(=O)c2cc3c(=O)n4cccc(C)c4nc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C04 compound treatment 0.243 0.0068 0.21 0.272 0.042 1.53 1.2319 0.7979 3120514 ChemDiv3_008496 COc1cc(cc(OC)c1OC)n2c(=O)n(CC(=O)NCc3ccc(C)cc3)c4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C05 compound treatment 0.22 -0.0162 -0.51 0.225 -0.005 -0.18 -0.4874 -0.9044 1065885 ChemDiv3_008497 O=c1n(c2ccccc2)c(=O)c3ccccc3c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C06 compound treatment 0.249 0.0128 0.4 0.241 0.011 0.4 0.5666 1.0 3120515 ChemDiv3_008498 O=C(CCCCn1c(=O)n(Cc2ccccc2C#N)c3ccccc3c1=O)NCc4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C07 compound treatment 0.247 0.0108 0.34 0.242 0.012 0.44 0.5481 0.992 3029164 ChemDiv3_008499 COC(=O)CSc1nnc(CNC(=O)c2ccccc2OC)n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C08 compound treatment 0.229 -0.0072 -0.23 0.23 0.0 0.0 -0.1594 -0.7071 3120516 ChemDiv3_008500 O=C(CCn1c(=O)n(CC(=O)NCc2ccco2)c3ccccc3c1=O)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C09 compound treatment 0.111 -0.125 -3.92 0.097 -0.133 -4.84 -6.1965 -0.9945 3120517 ChemDiv3_008501 COc1ccc(/C=C/C(=C/2\C3C4CCCCC4(NC2=O)Oc5ccccc35)/O)c(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C10 compound treatment 0.185 -0.0512 -1.6 0.193 -0.037 -1.35 -2.0863 -0.9963 3029165 ChemDiv3_008502 O=C(CCn1c(=O)n(CC(=O)Nc2ccccc2)c3ccccc3c1=O)NCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C11 compound treatment 0.192 -0.0442 -1.38 0.188 -0.042 -1.53 -2.06 -0.9988 3029166 ChemDiv3_008503 COc1ccc(cc1)N2C(=O)/C(=C/c3ccccc3)/N=C2SCC=C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C12 compound treatment 0.195 -0.0412 -1.29 0.162 -0.068 -2.48 -2.663 -0.9538 3120518 ChemDiv3_008504 Brc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C13 compound treatment 0.178 -0.0582 -1.82 0.172 -0.058 -2.11 -2.782 -0.9973 3120519 ChemDiv3_008505 CCOC(=O)CSC1=N/C(=C/c2ccsc2)/C(=O)N1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C14 compound treatment 0.159 -0.0772 -2.42 0.149 -0.081 -2.95 -3.7949 -0.9951 1371701 ChemDiv3_008506 Cc1ccc(C)c(c1)N2CCN(CC2)S(=O)(=O)c3ccc4[nH]c(nc4c3)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C15 compound treatment 0.158 -0.0782 -2.45 0.15 -0.08 -2.91 -3.7913 -0.9963 3120520 ChemDiv3_008507 O=C(N1C(=S)C(=NC21CCCC2)c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C16 compound treatment 0.203 -0.0332 -1.04 0.221 -0.009 -0.33 -0.9668 -0.887 3120521 ChemDiv3_008508 COc1cccc(c1)n2ccnc2SCC(=O)NCc3ccc4OCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C17 compound treatment 0.176 -0.0602 -1.89 0.178 -0.052 -1.89 -2.6718 -1.0 3029167 ChemDiv3_008509 CCOc1ccc2nc(NC(=O)C3(CC3)S(=O)(=O)c4ccc(C)cc4)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C18 compound treatment 0.237 8.0E-4 0.03 0.234 0.004 0.15 0.1207 0.8167 3120522 ChemDiv3_008510 CCOc1ccc(cc1)N(CC)C(=S)Nc2ccc3nc(cc(C)c3c2)N4CCN(CC)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C19 compound treatment 0.246 0.0098 0.31 0.236 0.006 0.22 0.3715 0.9861 3029168 ChemDiv3_008511 Clc1ccc(cc1)S(=O)(=O)C2(CC2)C(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C20 compound treatment 0.149 -0.0872 -2.73 0.186 -0.044 -1.6 -3.0637 -0.9677 3120523 ChemDiv3_008512 Fc1ccc(NC(=S)NCCCN2CCCCCC2)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C21 compound treatment 0.189 -0.0472 -1.48 0.208 -0.022 -0.8 -1.6115 -0.9586 3120524 ChemDiv3_008513 Cc1ccc(Cn2c(=O)n(Cc3ccccc3)c(=O)c4c5CCCc5sc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C22 compound treatment 0.161 -0.0752 -2.35 0.186 -0.044 -1.6 -2.7979 -0.9824 3029169 ChemDiv3_008514 Cc1cccc(N2CCN(CCNC(=S)Nc3c(C)cccc3C)CC2)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C23 mock treatment 0.231 -0.0052 -0.16 0.24 0.01 0.36 0.1423 0.3568 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 C24 positive control 0.003 -0.233 -7.3 0.001 -0.229 -8.34 -11.0596 -0.9978 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D01 compound treatment 0.236 -2.0E-4 -0.01 0.246 0.016 0.58 0.4075 0.6995 1483037 ChemDiv3_008515 OC(=O)CC1(C(=O)c2ccccc2C1=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D02 compound treatment 0.187 -0.0492 -1.54 0.186 -0.044 -1.6 -2.2223 -0.9998 3120525 ChemDiv3_008516 O=C(CC(c1ccccc1)c2ccccc2)NCCn3ccc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D03 compound treatment 0.267 0.0308 0.96 0.267 0.037 1.35 1.6346 0.9866 3120526 ChemDiv3_008517 CN1C(C(C(=O)NCCCN2CCCC2=O)c3ccccc3C1=O)c4cn(C)c5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D04 compound treatment 0.235 -0.0012 -0.04 0.241 0.011 0.4 0.2566 0.638 3029170 ChemDiv3_008518 CCOc1ccc(CC(=O)NCCn2c(C)cc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D05 compound treatment 0.182 -0.0542 -1.7 0.189 -0.041 -1.49 -2.2557 -0.998 3029171 ChemDiv3_008519 Brc1ccc(s1)S(=O)(=O)N2CCC(CC2)C(=O)NCc3ccc4OCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D06 compound treatment 0.229 -0.0072 -0.23 0.217 -0.013 -0.47 -0.4941 -0.9425 3120527 ChemDiv3_008520 CC(=O)N1CCc2cc(Br)cc(c12)S(=O)(=O)CC(=O)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D07 compound treatment 0.256 0.0198 0.62 0.25 0.02 0.73 0.9534 0.9968 3120528 ChemDiv3_008521 COc1ccc(CCNC(=O)C2CCCN(C2)S(=O)(=O)c3cccc4nonc34)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D08 compound treatment 0.141 -0.0952 -2.98 0.156 -0.074 -2.69 -4.0132 -0.9987 3029172 ChemDiv3_008522 CCOC(=O)C1C(CC(=CC1=O)c2ccco2)c3ccc(CC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D09 compound treatment 0.142 -0.0942 -2.95 0.204 -0.026 -0.95 -2.7552 -0.8894 3120529 ChemDiv3_008523 COc1ccc(CN2COc3ccc(OC)cc3C2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D10 compound treatment 0.175 -0.0612 -1.92 0.245 0.015 0.55 -0.9689 -0.4862 3120530 ChemDiv3_008524 OC(=O)c1[nH]c2ccc(Cl)cc2c1CC(=O)NCC3COc4ccccc4O3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D11 compound treatment 0.201 -0.0352 -1.1 0.178 -0.052 -1.89 -2.1182 -0.9668 3029173 ChemDiv3_008525 CCOc1ccc(Br)cc1C2CC(=O)Nc3c(C)c(C)ccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D12 compound treatment 0.245 0.0088 0.28 0.221 -0.009 -0.33 -0.0369 -0.0861 3120531 ChemDiv3_008526 COc1cccc(c1)c2nnc(SCC(=O)N3CCCC(C)C3)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D13 compound treatment 0.241 0.0048 0.15 0.235 0.005 0.18 0.235 0.9955 3029234 ChemDiv3_008527 CCOc1ccccc1C2CC(=O)Nc3c2c(=O)n(C)c(=O)n3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D14 compound treatment 0.236 -2.0E-4 -0.01 0.236 0.006 0.22 0.1501 0.6866 3029235 ChemDiv3_008528 O=C(CSc1nnc(o1)C2COc3ccccc3O2)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D15 compound treatment 0.206 -0.0302 -0.95 0.2 -0.03 -1.09 -1.4411 -0.9974 3029236 ChemDiv3_008529 FC(F)(F)c1ccccc1C2CC(=O)NC3=C2C(=O)CC(C3)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D16 compound treatment 0.204 -0.0322 -1.01 0.214 -0.016 -0.58 -1.1249 -0.966 3029237 ChemDiv3_008530 COc1cccc(C(N2CCOCC2)c3c(O)[nH]c(=S)[nH]c3=O)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D17 compound treatment 0.205 -0.0312 -0.98 0.204 -0.026 -0.95 -1.3603 -0.9999 3029238 ChemDiv3_008531 Cc1ccc(cc1)C(=O)NCCc2cc3cc(C)c(C)cc3[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D18 compound treatment 0.219 -0.0172 -0.54 0.219 -0.011 -0.4 -0.6641 -0.9894 3029239 ChemDiv3_008532 CCOc1ccc(cc1)C(=O)/C=C(\O)/C(=O)Nc2ccc(cc2)S(=O)(=O)NC(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D19 compound treatment 0.174 -0.0622 -1.95 0.221 -0.009 -0.33 -1.609 -0.8146 3120532 ChemDiv3_008533 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)NCCc2cc3ccc(C)cc3[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D20 compound treatment 0.133 -0.103 -3.23 0.131 -0.099 -3.6 -4.834 -0.9985 3120533 ChemDiv3_008534 COc1cccc(c1)C(=O)/C=C/2\Nc3ccc(cc3NC2=O)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D21 compound treatment 0.135 -0.101 -3.17 0.14 -0.09 -3.28 -4.558 -0.9999 3029240 ChemDiv3_008535 CC1Cc2nc(SC/C=C/c3ccccc3)n(C)c(=O)c2S1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D22 compound treatment 0.202 -0.0342 -1.07 0.204 -0.026 -0.95 -1.4267 -0.9981 3120534 ChemDiv3_008536 Cc1ccc2nsnc2c1NC(=O)CC3(C[C@H]4C[C@@H]5C[C@H](C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D23 mock treatment 0.226 -0.0102 -0.32 0.234 0.004 0.15 -0.1229 -0.35 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 D24 positive control 0.003 -0.233 -7.3 0.0 -0.23 -8.37 -11.0853 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E01 compound treatment 0.224 -0.0122 -0.38 0.233 0.003 0.11 -0.1929 -0.4855 3029241 ChemDiv3_008537 COc1cccc(c1)n2c(=O)n(CC(=O)NCCC3=CCCCC3)c4sc(C)c(C)c4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E02 compound treatment 0.212 -0.0242 -0.76 0.211 -0.019 -0.69 -1.025 -0.999 3120535 ChemDiv3_008538 CN(CC(=O)Nc1ccc(cc1)C(F)(F)F)S(=O)(=O)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E03 compound treatment 0.19 -0.0462 -1.45 0.198 -0.032 -1.17 -1.8469 -0.9942 3120536 ChemDiv3_008539 CCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E04 compound treatment 0.228 -0.0082 -0.26 0.231 0.001 0.04 -0.1558 -0.6008 3029242 ChemDiv3_008540 CCN(Cc1ccccc1)C(=O)Cn2c(=O)n(C3CCCCC3)c(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E05 compound treatment 0.253 0.0168 0.53 0.256 0.026 0.95 1.0414 0.9616 3120537 ChemDiv3_008541 COC(=O)CSc1nnc(c2ccncc2)n1c3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E06 compound treatment 0.254 0.0178 0.56 0.25 0.02 0.73 0.9091 0.9913 3120702 ChemDiv3_008542 CCC1CCCCN1C(=O)Cn2c(=O)n(C3CCCC3)c(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E07 compound treatment 0.255 0.0188 0.59 0.253 0.023 0.84 1.0084 0.9851 3029243 ChemDiv3_008543 COC(=O)CSc1nnc(CNC(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3)n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E08 compound treatment 0.189 -0.0472 -1.48 0.227 -0.003 -0.11 -1.1223 -0.7573 3120703 ChemDiv3_008544 CCN(C(=O)Cn1c(=O)n(Cc2ccc3OCOc3c2)c(=O)c4ccccc14)c5cccc(C)c5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E09 compound treatment 0.211 -0.0252 -0.79 0.159 -0.071 -2.59 -2.386 -0.8827 3029244 ChemDiv3_008545 FC(F)(F)C(=O)Nc1ccc2nc3c(=O)[nH]c(=O)[nH]c3nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E10 compound treatment 0.204 -0.0322 -1.01 0.201 -0.029 -1.06 -1.4596 -0.9997 3120704 ChemDiv3_008546 Cc1ccc(C)c(Cn2c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c4ccccc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E11 compound treatment 0.083 -0.153 -4.8 0.119 -0.111 -4.04 -6.2501 -0.9964 3029245 ChemDiv3_008547 COc1ccccc1/C=C/2\CS/C(=C\c3ccccc3OC)/C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E12 compound treatment 0.24 0.0038 0.12 0.23 0.0 0.0 0.0841 0.7071 3120705 ChemDiv3_008548 Cc1ccccc1Cn2c(=O)n(CCCS(=O)(=O)C3CCCCC3)c(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E13 compound treatment 0.216 -0.0202 -0.63 0.216 -0.014 -0.51 -0.8077 -0.9943 3029246 ChemDiv3_008549 CC1(C)NC(=S)C(=N1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E14 compound treatment 0.136 -0.1 -3.14 0.14 -0.09 -3.28 -4.5359 -0.9998 1177109 ChemDiv3_008550 CC1Cc2ccccc2N1S(=O)(=O)c3ccc4[nH]c(nc4c3)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E15 compound treatment 0.184 -0.0522 -1.63 0.179 -0.051 -1.86 -2.4689 -0.998 3029247 ChemDiv3_008551 CC1(C)N=C(C(=S)N1C(=O)c2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E16 compound treatment 0.241 0.0048 0.15 0.248 0.018 0.66 0.5697 0.8473 3120706 ChemDiv3_008552 CCC(=O)Oc1c(c(C)nn1C(C)(C)C)S(=O)(=O)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E17 compound treatment 0.225 -0.0112 -0.35 0.229 -0.001 -0.04 -0.2737 -0.7763 3029248 ChemDiv3_008553 Cc1ccc(CNC(=O)C2(CC2)S(=O)(=O)c3ccc(C)cc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E18 compound treatment 0.177 -0.0592 -1.85 0.198 -0.032 -1.17 -2.1347 -0.975 3120707 ChemDiv3_008554 CCN1CCN(CC1)c2cc(C)c3cc(NC(=S)NCc4ccc(C)cc4)ccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E19 compound treatment 0.181 -0.0552 -1.73 0.197 -0.033 -1.2 -2.0719 -0.9842 3120708 ChemDiv3_008555 CC1CCN(CCCNC(=O)C2(CC2)S(=O)(=O)c3ccc(Cl)cc3)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E20 compound treatment 0.24 0.0038 0.12 0.24 0.01 0.36 0.3416 0.8918 3029249 ChemDiv3_008556 CCOc1ccc(CCNC(=O)Nc2ccc(C)c(C)c2)cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E21 compound treatment 0.198 -0.0382 -1.2 0.231 0.001 0.04 -0.8201 -0.6853 3120709 ChemDiv3_008557 CCC1CCCCN1C(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c4c5CCCc5sc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E22 compound treatment 0.211 -0.0252 -0.79 0.207 -0.023 -0.84 -1.1502 -0.9996 3029250 ChemDiv3_008558 COc1ccc(cc1)N2CCN(CCCNC(=S)Nc3c(C)cccc3C)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E23 mock treatment 0.232 -0.0042 -0.13 0.231 0.001 0.04 -0.0673 -0.4928 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 E24 positive control 0.002 -0.234 -7.33 0.001 -0.229 -8.34 -11.0817 -0.998 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F01 compound treatment 0.21 -0.0262 -0.82 0.13 -0.1 -3.64 -3.1548 -0.8452 3120710 ChemDiv3_008559 CCOc1ccc(NC(=S)NCCCn2ccnc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F02 compound treatment 0.192 -0.0442 -1.38 0.189 -0.041 -1.49 -2.0343 -0.9993 3120711 ChemDiv3_008560 O=C(NCCn1ccc2ccccc12)c3cccc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F03 compound treatment 0.198 -0.0382 -1.2 0.208 -0.022 -0.8 -1.4123 -0.981 1594156 ChemDiv3_008561 CCCCc1nnc(NC(=O)Nc2ccc(C)cc2)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F04 compound treatment 0.201 -0.0352 -1.1 0.204 -0.026 -0.95 -1.4488 -0.9971 3120712 ChemDiv3_008562 Cc1cc(C)c2c(nn3c(cc(nc23)C(F)(F)F)C4CC4)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F05 compound treatment 0.202 -0.0342 -1.07 0.21 -0.02 -0.73 -1.2722 -0.9823 3120713 ChemDiv3_008563 CC(C)c1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F06 compound treatment 0.216 -0.0202 -0.63 0.211 -0.019 -0.69 -0.9365 -0.999 3029251 ChemDiv3_008564 COc1ccc(OC)c(NC(=O)CS(=O)(=O)c2cccc3nsnc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F07 compound treatment 0.206 -0.0302 -0.95 0.187 -0.043 -1.57 -1.7758 -0.9708 3120714 ChemDiv3_008565 Cc1cccc(N2CCN(CC2)C(=O)C3CCCN(C3)S(=O)(=O)c4cccc5nonc45)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F08 compound treatment 0.167 -0.0692 -2.17 0.129 -0.101 -3.68 -4.1327 -0.9682 3029252 ChemDiv3_008566 CCOC(=O)C1C(CC(=CC1=O)c2ccc(C)cc2)c3ccc(CC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F09 compound treatment 0.199 -0.0372 -1.16 0.192 -0.038 -1.38 -1.8021 -0.9963 3120715 ChemDiv3_008567 COc1ccccc1C2CC(=O)Nc3cc4CCCc4cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F10 compound treatment 0.258 0.0218 0.68 0.252 0.022 0.8 1.0491 0.9968 3029253 ChemDiv3_008568 CCN(C(=O)Cc1c([nH]c2ccc(Cl)cc12)C(=O)O)c3ccc(C)c(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F11 compound treatment 0.184 -0.0522 -1.63 0.185 -0.045 -1.64 -2.3144 -1.0 3120716 ChemDiv3_008569 Cc1c([nH]c2CC(CC(=O)c12)c3ccc(cc3)C(C)(C)C)C(=O)Nc4ccc(C)c(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F12 compound treatment 0.219 -0.0172 -0.54 0.216 -0.014 -0.51 -0.7413 -0.9996 3120717 ChemDiv3_008570 CCC1CCCCN1C(=O)CSc2nnc(o2)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F13 compound treatment 0.196 -0.0402 -1.26 0.196 -0.034 -1.24 -1.7655 -1.0 3029254 ChemDiv3_008571 CCOc1ccccc1C2CC(=O)NC(=C2C(=O)OCC3CCCCC3)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F14 compound treatment 0.241 0.0048 0.15 0.245 0.015 0.55 0.4925 0.8694 3120718 ChemDiv3_008572 COCCN1C(C(C(=O)NCc2ccco2)c3ccccc3C1=O)c4c[nH]c5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F15 compound treatment 0.229 -0.0072 -0.23 0.202 -0.028 -1.02 -0.8803 -0.8431 3029255 ChemDiv3_008573 CCc1ccc(cc1)C2CC(=O)NC3=C2C(=O)CCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F16 compound treatment 0.208 -0.0282 -0.88 0.192 -0.038 -1.38 -1.6028 -0.9765 3120719 ChemDiv3_008574 COc1ccccc1C(N(Cc2ccccc2)C(C)C)c3c(O)[nH]c(=S)[nH]c3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F17 compound treatment 0.193 -0.0432 -1.35 0.195 -0.035 -1.27 -1.8577 -0.9996 3029256 ChemDiv3_008575 CCC(=O)NCCc1cc2cc(C)c(C)cc2[nH]c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F18 compound treatment 0.227 -0.0092 -0.29 0.21 -0.02 -0.73 -0.7186 -0.9176 3120720 ChemDiv3_008576 Cc1ccc(cc1C)C(=O)/C=C(\O)/C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F19 compound treatment 0.236 -2.0E-4 -0.01 0.239 0.009 0.33 0.2273 0.6935 3120721 ChemDiv3_008577 CCCC(=O)NCCc1cc2ccc(OC)cc2[nH]c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F20 compound treatment 0.163 -0.0732 -2.29 0.158 -0.072 -2.62 -3.4746 -0.9978 3029257 ChemDiv3_008578 CC(C)CC(=O)NC(=S)Nc1cccc2nsnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F21 compound treatment 0.205 -0.0312 -0.98 0.211 -0.019 -0.69 -1.18 -0.9857 3120722 ChemDiv3_008579 CCc1ccc(NC(=O)CSc2nc3CC(C)Sc3c(=O)n2CC)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F22 compound treatment 0.204 -0.0322 -1.01 0.199 -0.031 -1.13 -1.5111 -0.9984 3029258 ChemDiv3_008580 O=C(CC1(C[C@H]2C[C@@H]3C[C@H](C2)C1)C3)Nc4ccc5C(=O)OCc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F23 mock treatment 0.236 -2.0E-4 -0.01 0.186 -0.044 -1.6 -1.1373 -0.7099 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 F24 positive control 0.002 -0.234 -7.33 0.008 -0.222 -8.08 -10.9015 -0.9988 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G01 compound treatment 0.213 -0.0232 -0.73 0.223 -0.007 -0.25 -0.6939 -0.9013 3120723 ChemDiv3_008581 Cc1sc2n(Cc3cccc(C)c3)c(=O)n(Cc4ccccc4)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G02 compound treatment 0.173 -0.0632 -1.98 0.172 -0.058 -2.11 -2.8927 -0.9995 3120724 ChemDiv3_008582 COc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3cccs3)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G03 compound treatment 0.254 0.0178 0.56 0.262 0.032 1.17 1.218 0.943 3029259 ChemDiv3_008583 CCN(CC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G04 compound treatment 0.233 -0.0032 -0.1 0.242 0.012 0.44 0.2381 0.5312 3120725 ChemDiv3_008584 CCc1ccc(cc1)n2c(=O)n(CC(=O)C(C)(C)C)c3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G05 compound treatment 0.243 0.0068 0.21 0.237 0.007 0.25 0.3308 0.996 3029260 ChemDiv3_008585 CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G06 compound treatment 0.199 -0.0372 -1.16 0.146 -0.084 -3.06 -2.9864 -0.9125 3120726 ChemDiv3_008586 CC1CCCCN1C(=O)Cn2c(=O)n(C3CCCC3)c(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G07 compound treatment 0.163 -0.0732 -2.29 0.157 -0.073 -2.66 -3.5003 -0.9973 3029261 ChemDiv3_008587 Brc1cccc(c1)c2nnc3sc(CN4CCc5ccccc45)cn23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G08 compound treatment 0.217 -0.0192 -0.6 0.19 -0.04 -1.46 -1.455 -0.9234 3120906 ChemDiv3_008588 CC1CCCC(NC(=O)CCCn2c(=O)[nH]c3cc(Cl)ccc3c2=O)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G09 compound treatment 0.216 -0.0202 -0.63 0.217 -0.013 -0.47 -0.782 -0.9898 3029262 ChemDiv3_008589 CN(C)/C=N/c1cc2nc3[nH]c(=O)n(CC=C)c(=O)c3nc2cc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G10 compound treatment 0.264 0.0278 0.87 0.263 0.033 1.2 1.4652 0.9875 3120907 ChemDiv3_008590 COc1ccc(CCn2c(=O)n(CC(=O)N(C)c3ccccc3)c4ccccc4c2=O)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G11 compound treatment 0.109 -0.127 -3.98 0.099 -0.131 -4.77 -6.1893 -0.996 3120908 ChemDiv3_008591 Fc1ccc(cc1)c2n[nH]cc2/C=C/3\CS/C(=C\c4c[nH]nc4c5ccc(F)cc5)/C3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G12 compound treatment 0.237 8.0E-4 0.03 0.243 0.013 0.47 0.3524 0.7435 3029263 ChemDiv3_008592 Cc1ccccc1NC(=O)Cn2c(=O)n(CCCS(=O)(=O)C3CCCCC3)c(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G13 compound treatment 0.201 -0.0352 -1.1 0.214 -0.016 -0.58 -1.1914 -0.9556 3120909 ChemDiv3_008593 S=C1NC2(CCCC2)N=C1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G14 compound treatment 0.174 -0.0622 -1.95 0.166 -0.064 -2.33 -3.025 -0.996 3120910 ChemDiv3_008594 Clc1ccccc1NS(=O)(=O)c2ccc3[nH]c(nc3c2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G15 compound treatment 0.196 -0.0402 -1.26 0.182 -0.048 -1.75 -2.126 -0.987 3029264 ChemDiv3_008595 C(Sc1ncnc2c3ccccc3oc12)/C=C/c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G16 compound treatment 0.132 -0.104 -3.26 0.174 -0.056 -2.04 -3.749 -0.9744 3120911 ChemDiv3_008596 CC(=O)Oc1c(c(C)nn1c2ccccc2)S(=O)(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G17 compound treatment 0.259 0.0228 0.71 0.268 0.038 1.38 1.4832 0.9526 3029265 ChemDiv3_008597 Cc1ccc(cc1)S(=O)(=O)C2(CC2)C(=O)N3CCN(CC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G18 compound treatment 0.202 -0.0342 -1.07 0.203 -0.027 -0.98 -1.4524 -0.9991 3120912 ChemDiv3_008598 CN1CCN(CC1)c2cc(C)c3cc(NC(=S)N4CCCCC4)ccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G19 compound treatment 0.264 0.0278 0.87 0.26 0.03 1.09 1.388 0.9937 3120913 ChemDiv3_008599 CCOc1ccc(cc1)n2c(=O)n(CC(=O)NCC3CCCO3)c4sc5CCCCc5c4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G20 compound treatment 0.211 -0.0252 -0.79 0.206 -0.024 -0.87 -1.1759 -0.9987 3029266 ChemDiv3_008600 CCOc1ccc(NC(=O)NCCN2C(C)CCCC2C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G21 compound treatment 0.223 -0.0132 -0.41 0.232 0.002 0.07 -0.2408 -0.5737 3120914 ChemDiv3_008601 CCc1ccc(cc1)n2c(=O)n(CC(=O)N(C)C3CCCCC3)c4sc5CCCc5c4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G22 compound treatment 0.214 -0.0222 -0.7 0.173 -0.057 -2.08 -1.9591 -0.8951 3029392 ChemDiv3_008602 CCN1CCN(CCNC(=O)Nc2ccc(Cl)cc2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G23 mock treatment 0.151 -0.0852 -2.67 0.239 0.009 0.33 -1.6548 -0.6156 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 G24 positive control 0.002 -0.234 -7.33 -0.005 -0.235 -8.56 -11.2362 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H01 compound treatment 0.106 -0.13 -4.08 0.101 -0.129 -4.7 -6.2042 -0.9975 3120915 ChemDiv3_008603 CSc1ccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H02 compound treatment 0.266 0.0298 0.93 0.258 0.028 1.02 1.3807 0.999 3029393 ChemDiv3_008604 COc1cc(/C=C/C(=O)NCCn2ccc3ccccc23)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H03 compound treatment 0.21 -0.0262 -0.82 0.221 -0.009 -0.33 -0.8118 -0.919 2106390 ChemDiv3_008605 COc1ccc(/C=C/2\N=C(NC2=O)SC)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H04 compound treatment 0.222 -0.0142 -0.44 0.232 0.002 0.07 -0.2629 -0.5835 3029394 ChemDiv3_008606 O=c1[nH]cc(/C=N/CCN2CCOCC2)c(Nc3ccccc3)c1C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H05 compound treatment 0.195 -0.0412 -1.29 0.204 -0.026 -0.95 -1.5817 -0.9884 3120917 ChemDiv3_008607 CCc1ccc(NC(=O)C2CCN(CC2)S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H06 compound treatment 0.194 -0.0422 -1.32 0.177 -0.053 -1.93 -2.299 -0.9829 3029395 ChemDiv3_008608 Cc1cc(C)cc(NC(=O)CS(=O)(=O)c2cccc3nsnc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H07 compound treatment 0.224 -0.0122 -0.38 0.196 -0.034 -1.24 -1.1455 -0.8842 3120918 ChemDiv3_008609 CC(NC(=O)C1CCCN(C1)S(=O)(=O)c2cccc3nonc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H08 compound treatment 0.238 0.0018 0.06 0.249 0.019 0.69 0.529 0.7622 3120919 ChemDiv3_008610 CCOc1cc2CCN3C(C(C(=O)N(C)Cc4ccccc4)c5ccccc5C3=O)c2cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H09 compound treatment 0.198 -0.0382 -1.2 0.203 -0.027 -0.98 -1.541 -0.9953 3029396 ChemDiv3_008611 COC(=O)c1[nH]c2CC(CC(=O)c2c1C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H10 compound treatment 0.192 -0.0442 -1.38 0.198 -0.032 -1.17 -1.8026 -0.9963 3120920 ChemDiv3_008612 Cc1ccc(cc1)c2noc(CCC(=O)NCCCN3CCN(CC3)c4ccc(F)cc4)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H11 compound treatment 0.182 -0.0542 -1.7 0.218 -0.012 -0.44 -1.5091 -0.8611 3029438 ChemDiv3_008613 COc1cc(OC)c2C(CC(=O)Nc2c1)c3ccccc3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H12 compound treatment 0.201 -0.0352 -1.1 0.211 -0.019 -0.69 -1.2686 -0.9748 3120921 ChemDiv3_008614 CC1CCCCN1C(=O)CSc2nnc(o2)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H13 compound treatment 0.173 -0.0632 -1.98 0.18 -0.05 -1.82 -2.6867 -0.9991 3120922 ChemDiv3_008615 CC1=C(C(CC(=O)N1)c2cc3OCOc3cc2Br)C(=O)OCc4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H14 compound treatment 0.168 -0.0682 -2.14 0.156 -0.074 -2.69 -3.4154 -0.9934 3029439 ChemDiv3_008616 CCc1ccc(NC(=O)C2C(N(CCOC)C(=O)c3ccccc23)c4c[nH]c5ccccc45)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H15 compound treatment 0.184 -0.0522 -1.63 0.185 -0.045 -1.64 -2.3144 -1.0 3120923 ChemDiv3_008617 CC1=C(C(CC(=O)N1)c2ccccc2C(F)(F)F)C(=O)OC3CCCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H16 compound treatment 0.162 -0.0742 -2.32 0.163 -0.067 -2.44 -3.368 -0.9997 3120924 ChemDiv3_008618 CCc1ccc(cc1)N2C(=S)N(C3CC2(C)Oc4ccccc34)C(=O)c5cccs5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H17 compound treatment 0.219 -0.0172 -0.54 0.228 -0.002 -0.07 -0.4323 -0.7955 3029440 ChemDiv3_008619 COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)/C=C\c3ccc4OCOc4c3)cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H18 compound treatment 0.2 -0.0362 -1.13 0.206 -0.024 -0.87 -1.4195 -0.9917 3120925 ChemDiv3_008620 Clc1ccc(cc1)C(=O)/C=C/2\Nc3ccccc3NC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H19 compound treatment 0.225 -0.0112 -0.35 0.223 -0.007 -0.25 -0.4282 -0.9877 3120926 ChemDiv3_008621 COc1ccc2cc(CCNC(=O)COc3ccc4ccccc4c3)c(=O)[nH]c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H20 compound treatment 0.256 0.0198 0.62 0.245 0.015 0.55 0.8246 0.998 3029441 ChemDiv3_008622 Cc1cc(N2CCN(CC2)c3ccccc3)n4ncnc4n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H21 compound treatment 0.205 -0.0312 -0.98 0.114 -0.116 -4.22 -3.6775 -0.8483 3029397 ChemDiv3_008623 CCCSc1nc2CC(C)Sc2c(=O)n1CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H22 compound treatment 0.147 -0.0892 -2.79 0.181 -0.049 -1.78 -3.2367 -0.9766 3120927 ChemDiv3_008624 CCc1ccc(cc1)C(=O)/C=C/2\Sc3ccccc3NC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H23 mock treatment 0.226 -0.0102 -0.32 0.233 0.003 0.11 -0.1486 -0.4402 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 H24 positive control 0.0 -0.236 -7.4 0.0 -0.23 -8.37 -11.1517 -0.9981 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I01 compound treatment 0.222 -0.0142 -0.44 0.227 -0.003 -0.11 -0.3917 -0.8554 3029398 ChemDiv3_008625 CCC(C)NC(=O)Cn1c(=O)n(c2ccc(Cl)c(Cl)c2)c(=O)c3c(C)c(C)sc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I02 compound treatment 0.244 0.0078 0.24 0.233 0.003 0.11 0.2499 0.9342 3120928 ChemDiv3_008626 O=C(NC1CCCC1)C2CCN(CC2)S(=O)(=O)c3cccc4nonc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I03 compound treatment 0.195 -0.0412 -1.29 0.182 -0.048 -1.75 -2.1481 -0.9888 3120929 ChemDiv3_008627 Cc1cccn2c(=O)c3cc(sc3nc12)C(=O)NC4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I04 compound treatment 0.131 -0.105 -3.29 0.153 -0.077 -2.8 -4.3119 -0.9968 3029399 ChemDiv3_008628 CC(C)(C)c1ccc(Cn2c(=O)n(Cc3ccc4OCOc4c3)c(=O)c5ccccc25)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I05 compound treatment 0.169 -0.0672 -2.1 0.201 -0.029 -1.06 -2.2346 -0.9491 3120930 ChemDiv3_008629 COC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I06 compound treatment 0.248 0.0118 0.37 0.218 -0.012 -0.44 -0.0477 -0.0833 3120931 ChemDiv3_008630 Cc1ccccc1Cn2c(=O)n(CCCCC(=O)NC3CCCC3)c(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I07 compound treatment 0.167 -0.0692 -2.17 0.159 -0.071 -2.59 -3.3603 -0.9961 3029400 ChemDiv3_008631 Brc1cccc(c1)c2nnc3sc(CN4CCc5ccccc5C4)cn23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I08 compound treatment 0.204 -0.0322 -1.01 0.205 -0.025 -0.91 -1.3566 -0.9987 3120932 ChemDiv3_008632 Clc1ccc2c(=O)n(CCCC(=O)NC3CCCCCCC3)c(=O)[nH]c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I09 compound treatment 0.215 -0.0212 -0.66 0.205 -0.025 -0.91 -1.1131 -0.988 3029401 ChemDiv3_008633 CCC(=O)Nc1cc2nc3[nH]c(=O)n(C4CCCCCC4)c(=O)c3nc2cc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I10 compound treatment 0.209 -0.0272 -0.85 0.217 -0.013 -0.47 -0.937 -0.9616 3121118 ChemDiv3_008634 COc1cc2n(CC(=O)NC3CCCCC3)c(=O)n(Cc4ccccc4Cl)c(=O)c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I11 compound treatment 0.125 -0.111 -3.48 0.131 -0.099 -3.6 -5.0111 -0.9999 3029402 ChemDiv3_008635 CCSC1=N/C(=C\c2ccccc2)/C(=O)N1c3ccc(C)c(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I12 compound treatment 0.221 -0.0152 -0.48 0.215 -0.015 -0.55 -0.7228 -0.9976 3121119 ChemDiv3_008636 COc1cccc(c1)C(=O)Cn2c(=O)n(CCCS(=O)(=O)C3CCCCC3)c(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I13 compound treatment 0.222 -0.0142 -0.44 0.18 -0.05 -1.82 -1.6018 -0.8547 3029442 ChemDiv3_008637 CC1(C)NC(=O)C(=N1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I14 compound treatment 0.118 -0.118 -3.7 0.194 -0.036 -1.31 -3.5441 -0.9026 3029443 ChemDiv3_008638 COc1ccc(NC(=O)CSc2nccn2c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I15 compound treatment 0.201 -0.0352 -1.1 0.253 0.023 0.84 -0.1872 -0.1352 3121120 ChemDiv3_008639 CCOC(=O)C(C)Sc1ncnc2c3ccccc3oc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I16 compound treatment 0.235 -0.0012 -0.04 0.245 0.015 0.55 0.3596 0.6569 3121121 ChemDiv3_008640 COc1cc2CCN3C(C(C(=O)NC4CCCC(C)C4C)c5ccccc5C3=O)c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I17 compound treatment 0.255 0.0188 0.59 0.262 0.032 1.17 1.2402 0.95 3029444 ChemDiv3_008641 CN(C1CCCCC1)C(=O)C2(CC2)S(=O)(=O)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I18 compound treatment 0.187 -0.0492 -1.54 0.192 -0.038 -1.38 -2.0678 -0.9986 3121122 ChemDiv3_008642 CCN1CCN(CCCNC(=S)Nc2ccc3nc(cc(C)c3c2)N4CCN(C)CC4)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I19 compound treatment 0.203 -0.0332 -1.04 0.216 -0.014 -0.51 -1.0956 -0.9462 3029445 ChemDiv3_008643 COc1ccc(c(OC)c1)n2c(=O)n(CC(=O)Nc3cc(C)[nH]n3)c4sc5CCCCc5c4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I20 compound treatment 0.196 -0.0402 -1.26 0.148 -0.082 -2.99 -3.0014 -0.9263 1912372 ChemDiv3_008644 O=C(OCC1CC2CC1C=C2)c3cc4ccccc4oc3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I21 compound treatment 0.221 -0.0152 -0.48 0.248 0.018 0.66 0.1269 0.1566 3121123 ChemDiv3_008645 CCOc1ccc(cc1)n2c(=O)n(CC(=O)N(CC)CC)c3sc4CCCCCc4c3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I22 compound treatment 0.241 0.0048 0.15 0.234 0.004 0.15 0.2093 0.9999 3121124 ChemDiv3_008646 Cc1c(NC(=O)NCc2ccccc2)c(=O)n(c3ccccc3)n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I23 mock treatment 0.23 -0.0062 -0.19 0.233 0.003 0.11 -0.06 -0.2695 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 I24 positive control 0.003 -0.233 -7.3 0.0 -0.23 -8.37 -11.0853 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J01 compound treatment 0.202 -0.0342 -1.07 0.215 -0.015 -0.55 -1.1435 -0.9512 3029446 ChemDiv3_008647 O=c1n(CCN2CCCCC2)c(=S)[nH]c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J02 compound treatment 0.215 -0.0212 -0.66 0.205 -0.025 -0.91 -1.1131 -0.988 3121125 ChemDiv3_008648 Cc1ccc(cc1)C(=O)NCCn2ccc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J03 compound treatment 0.185 -0.0512 -1.6 0.193 -0.037 -1.35 -2.0863 -0.9963 3029447 ChemDiv3_008649 CSC1=N/C(=C\c2ccccc2Cl)/C(=O)N1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J04 compound treatment 0.156 -0.0802 -2.51 0.19 -0.04 -1.46 -2.8057 -0.9664 3121126 ChemDiv3_008650 CCc1ccc(N/C=C/2\C(=O)Nc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J05 compound treatment 0.218 -0.0182 -0.57 0.204 -0.026 -0.95 -1.0724 -0.9705 3121127 ChemDiv3_008651 CC(NC(=O)C1CCN(CC1)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J06 compound treatment 0.205 -0.0312 -0.98 0.201 -0.029 -1.06 -1.4375 -0.9992 3029448 ChemDiv3_008652 Cc1cc(Br)ccc1NC(=O)CS(=O)(=O)c2cccc3nsnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J07 compound treatment 0.258 0.0218 0.68 0.239 0.009 0.33 0.7144 0.9435 3121128 ChemDiv3_008653 Fc1ccc(cc1)N2CCN(CC2)C(=O)C3CCCN(C3)S(=O)(=O)c4cccc5nonc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J08 compound treatment 0.259 0.0228 0.71 0.255 0.025 0.91 1.1485 0.9928 3029449 ChemDiv3_008654 CCOc1cc2CCN3C(C(C(=O)N4CCCCC4)c5ccccc5C3=O)c2cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J09 compound treatment 0.183 -0.0532 -1.67 0.19 -0.04 -1.46 -2.2078 -0.9978 1610300 ChemDiv3_008655 COc1ccc(cc1)N2COc3ccc(OC)cc3C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J10 compound treatment 0.246 0.0098 0.31 0.251 0.021 0.76 0.7577 0.9196 3029450 ChemDiv3_008656 CCCN(C(=O)CCc1nc(no1)c2ccccc2F)c3ccccc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J11 compound treatment 0.196 -0.0402 -1.26 0.202 -0.028 -1.02 -1.611 -0.9945 3121129 ChemDiv3_008657 Cc1cc(C)c2C(CC(=O)Nc2c1)c3cccc(Cl)c3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J12 compound treatment 0.216 -0.0202 -0.63 0.21 -0.02 -0.73 -0.9622 -0.9975 3121130 ChemDiv3_008658 O=C(CSc1nnc(o1)c2ccco2)N3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J13 compound treatment 0.199 -0.0372 -1.16 0.194 -0.036 -1.31 -1.7506 -0.9983 3029451 ChemDiv3_008659 COc1ccccc1C2CC(=O)NC(=C2C(=O)OC3CCCC3)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J14 compound treatment 0.242 0.0058 0.18 0.248 0.018 0.66 0.5919 0.8703 3121131 ChemDiv3_008660 COCCN1C(C(C(=O)NCCc2cccc(C)c2)c3ccccc3C1=O)c4c[nH]c5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J15 compound treatment 0.202 -0.0342 -1.07 0.206 -0.024 -0.87 -1.3752 -0.9949 3121132 ChemDiv3_008661 COc1ccc(cc1)C2CC(=O)C3=C(C2)NC(=O)CC3c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J16 compound treatment 0.16 -0.0762 -2.39 0.169 -0.061 -2.22 -3.2578 -0.9994 3029452 ChemDiv3_008662 CC1(CC2N(C(=O)c3cccc(F)c3)C(=S)N1c4ccccc4)Oc5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J17 compound treatment 0.236 -2.0E-4 -0.01 0.247 0.017 0.62 0.4333 0.6999 3121133 ChemDiv3_008663 CCC(=O)NCCc1cc2c(OC)ccc(OC)c2[nH]c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J18 compound treatment 0.209 -0.0272 -0.85 0.207 -0.023 -0.84 -1.1944 -1.0 3029453 ChemDiv3_008664 COc1ccccc1C(=O)/C=C/2\Nc3cc4n(C)c(=O)n(C)c4cc3NC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J19 compound treatment 0.216 -0.0202 -0.63 0.205 -0.025 -0.91 -1.0909 -0.9842 3121134 ChemDiv3_008665 COc1ccc2cc(CCNC(=O)c3ccccc3)c(=O)[nH]c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J20 compound treatment 0.214 -0.0222 -0.7 0.178 -0.052 -1.89 -1.8304 -0.9075 3121135 ChemDiv3_008666 COc1cccc(c1)C(=O)/C=C(\Nc2ccc3C(=O)OCc3c2)/C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J21 compound treatment 0.24 0.0038 0.12 0.249 0.019 0.69 0.5733 0.8167 3029454 ChemDiv3_008667 COCCn1c(SCC(=O)N2CCOCC2)nc3CC(C)Sc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J22 compound treatment 0.25 0.0138 0.43 0.264 0.034 1.24 1.181 0.9006 3121136 ChemDiv3_008668 O=C(/C=C\1/Nc2nonc2NC1=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J23 mock treatment 0.233 -0.0032 -0.1 0.228 -0.002 -0.07 -0.1223 -0.9877 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 J24 positive control 0.001 -0.235 -7.36 0.001 -0.229 -8.34 -11.1038 -0.9981 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K01 compound treatment 0.235 -0.0012 -0.04 0.247 0.017 0.62 0.4111 0.663 3029455 ChemDiv3_008669 CC(C)CCNC(=O)c1cc2c(=O)n3ccccc3nc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K02 compound treatment 0.275 0.0388 1.21 0.266 0.036 1.31 1.786 0.9993 3121137 ChemDiv3_008670 CCN(C(=O)C1CCN(CC1)S(=O)(=O)c2cccc3nonc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K03 compound treatment 0.09 -0.146 -4.58 0.114 -0.116 -4.22 -6.2238 -0.9992 3121138 ChemDiv3_008671 CC(NC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K04 compound treatment 0.249 0.0128 0.4 0.255 0.025 0.91 0.9271 0.9321 3029456 ChemDiv3_008672 Cc1cccc2nc(Cn3c(=O)n(CCC(=O)NCc4ccco4)c(=O)c5ccccc35)cc(=O)n12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K05 compound treatment 0.243 0.0068 0.21 0.201 -0.029 -1.06 -0.5961 -0.5534 3121139 ChemDiv3_008673 COC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K06 compound treatment 0.196 -0.0402 -1.26 0.212 -0.018 -0.66 -1.3536 -0.9537 3121140 ChemDiv3_008674 Cc1ccc(Cn2c(=O)n(CCC(=O)N3CCc4ccccc4C3)c(=O)c5ccccc25)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K07 compound treatment 0.188 -0.0482 -1.51 0.187 -0.043 -1.57 -2.1744 -0.9998 3029457 ChemDiv3_008675 Brc1cccc(c1)c2nnc3sc(CNCCc4ccccc4)cn23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K08 compound treatment 0.234 -0.0022 -0.07 0.235 0.005 0.18 0.08 0.4111 3121141 ChemDiv3_008676 COc1cccc(c1)C(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c4cc(OC)c(OC)cc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K09 compound treatment 0.156 -0.0802 -2.51 0.179 -0.051 -1.86 -3.0889 -0.989 3029499 ChemDiv3_008677 C=CCN1C(=O)/C(=C\c2ccccc2)/SC1=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K10 compound treatment 0.235 -0.0012 -0.04 0.24 0.01 0.36 0.2309 0.6308 3029500 ChemDiv3_008678 CCC1CCCCN1C(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c4cc(OC)c(OC)cc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K11 compound treatment 0.244 0.0078 0.24 0.212 -0.018 -0.66 -0.2907 -0.4157 3029501 ChemDiv3_008679 CCSC1=N/C(=C\c2cccnc2)/C(=O)N1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K12 compound treatment 0.191 -0.0452 -1.42 0.209 -0.021 -0.76 -1.5415 -0.9582 3029502 ChemDiv3_008680 Cc1ccc(cc1)n2c(=O)n(Cc3cccc(C)c3)c4cc(ccc4c2=O)C(=O)NCc5ccco5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K13 compound treatment 0.201 -0.0352 -1.1 0.213 -0.017 -0.62 -1.2171 -0.9628 3029503 ChemDiv3_008681 O=C1NC2(CCCC2)N=C1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K14 compound treatment 0.204 -0.0322 -1.01 0.208 -0.022 -0.8 -1.2794 -0.9935 3029504 ChemDiv3_008682 Fc1ccccc1NC(=O)CSc2nccn2c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K15 compound treatment 0.218 -0.0182 -0.57 0.218 -0.012 -0.44 -0.7119 -0.9914 3029505 ChemDiv3_008683 O=C(CSc1ncnc2c3ccccc3oc12)OCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K16 compound treatment 0.25 0.0138 0.43 0.263 0.033 1.2 1.1552 0.9047 3121142 ChemDiv3_008684 CCN(CC)C(=O)C1C2N(CCc3cc(OC)c(OC)cc23)C(=O)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K17 compound treatment 0.19 -0.0462 -1.45 0.197 -0.033 -1.2 -1.8726 -0.9957 3029506 ChemDiv3_008685 CSc1cccc(NC(=O)C2(CC2)S(=O)(=O)c3ccc(C)cc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K18 compound treatment 0.204 -0.0322 -1.01 0.207 -0.023 -0.84 -1.3052 -0.9957 3121143 ChemDiv3_008686 CN1CCN(CC1)c2cc(C)c3cc(NC(=S)NC4CC4)ccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K19 compound treatment 0.197 -0.0392 -1.23 0.186 -0.044 -1.6 -2.0008 -0.9914 3121321 ChemDiv3_008687 Clc1cccc(Cn2c(=O)n(c3ccccc3)c(=O)c4c5CCCc5sc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K20 compound treatment 0.176 -0.0602 -1.89 0.166 -0.064 -2.33 -2.9808 -0.9945 3029507 ChemDiv3_008688 Clc1ccc(cc1)c2cc(NC(=S)Nc3cccc(Cl)c3)n[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K21 compound treatment 0.211 -0.0252 -0.79 0.219 -0.011 -0.4 -0.8412 -0.9506 3121322 ChemDiv3_008689 CCC(C)NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c3c4CCCCc4sc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K22 compound treatment 0.232 -0.0042 -0.13 0.233 0.003 0.11 -0.0158 -0.0922 1315204 ChemDiv3_008690 Cc1c(n2c(=O)c3ccccc3[nH]c2=S)c(=O)n(c4ccccc4)n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K23 mock treatment 0.243 0.0068 0.21 0.237 0.007 0.25 0.3308 0.996 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 K24 positive control 0.0 -0.236 -7.4 0.0 -0.23 -8.37 -11.1517 -0.9981 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L01 compound treatment 0.211 -0.0252 -0.79 0.223 -0.007 -0.25 -0.7382 -0.8902 3121323 ChemDiv3_008691 FC(F)(F)c1ccccc1NC(=O)NCCN2CCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L02 compound treatment 0.218 -0.0182 -0.57 0.217 -0.013 -0.47 -0.7377 -0.9957 3029508 ChemDiv3_008692 FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)NCCn2ccc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L03 compound treatment 0.194 -0.0422 -1.32 0.213 -0.017 -0.62 -1.3721 -0.9403 3121324 ChemDiv3_008693 Clc1ccc2nc(c(Nc3ccccc3)n2c1)c4cccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L04 compound treatment 0.228 -0.0082 -0.26 0.208 -0.022 -0.8 -0.748 -0.8892 3121325 ChemDiv3_008694 CCCOc1ccc2oc(=O)c3N(CCCc3c2c1)C(=O)CN(C)c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L05 compound treatment 0.156 -0.0802 -2.51 0.179 -0.051 -1.86 -3.0889 -0.989 3029509 ChemDiv3_008695 COc1ccc(NC(=O)C2CCCN(C2)S(=O)(=O)c3ccc(Br)s3)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L06 compound treatment 0.232 -0.0042 -0.13 0.23 0.0 0.0 -0.093 -0.7071 3121326 ChemDiv3_008696 O=C(CS(=O)(=O)c1cccc2nsnc12)N3CC(=O)N(CCc4ccccc4)C(=O)C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L07 compound treatment 0.247 0.0108 0.34 0.245 0.015 0.55 0.6253 0.9734 3121327 ChemDiv3_008697 CCC(C)NC(=O)C1C(N(C)C(=O)c2ccccc12)c3c[nH]c4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L08 compound treatment 0.184 -0.0522 -1.63 0.252 0.022 0.8 -0.5894 -0.3238 3029510 ChemDiv3_008698 CCOc1cc2CCN3C(C(C(=O)NCCC(C)C)c4ccccc4C3=O)c2cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L09 compound treatment 0.221 -0.0152 -0.48 0.221 -0.009 -0.33 -0.5683 -0.9834 3121328 ChemDiv3_008699 Cc1c([nH]c2CCCC(=O)c12)C(=O)OC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L10 compound treatment 0.258 0.0218 0.68 0.257 0.027 0.98 1.1779 0.9841 3029511 ChemDiv3_008700 COc1ccc(N(C)C(=O)CCc2nc(no2)c3ccccc3F)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L11 compound treatment 0.231 -0.0052 -0.16 0.223 -0.007 -0.25 -0.2954 -0.9766 3121329 ChemDiv3_008701 CCc1ccc(cc1)C2CC(=O)NC3=C2C(=O)CC(C)(C)C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L12 compound treatment 0.216 -0.0202 -0.63 0.218 -0.012 -0.44 -0.7562 -0.9837 3121330 ChemDiv3_008702 Cc1cc(NC(=O)CSc2nnc(o2)c3ccco3)no1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L13 compound treatment 0.186 -0.0502 -1.57 0.188 -0.042 -1.53 -2.1929 -0.9999 3029512 ChemDiv3_008703 Clc1ccc(cc1)C2CC(=O)NC3=C2C(=O)CC(C3)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L14 compound treatment 0.249 0.0128 0.4 0.251 0.021 0.76 0.8241 0.9546 3121331 ChemDiv3_008704 COCCN1C(C(C(=O)NCCN2CCOCC2)c3ccccc3C1=O)c4cn(C)c5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L15 compound treatment 0.203 -0.0332 -1.04 0.217 -0.013 -0.47 -1.0698 -0.9366 3121332 ChemDiv3_008705 CC1=C(C(CC(=O)N1)c2cccc(Cl)c2)C(=O)OC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L16 compound treatment 0.218 -0.0182 -0.57 0.225 -0.005 -0.18 -0.5317 -0.8887 3029513 ChemDiv3_008706 CC1(CC2N(C(=O)c3ccccc3)C(=O)N1c4ccccc4)Oc5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L17 compound treatment 0.209 -0.0272 -0.85 0.22 -0.01 -0.36 -0.8597 -0.9281 3121333 ChemDiv3_008707 Cc1ccc2cc(CCNC(=O)Cc3ccccc3)c(=O)[nH]c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L18 compound treatment 0.217 -0.0192 -0.6 0.178 -0.052 -1.89 -1.764 -0.8879 1922455 ChemDiv3_008708 O/C(=C\C(=O)c1ccccc1)/C(=O)Nc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L19 compound treatment 0.235 -0.0012 -0.04 0.248 0.018 0.66 0.4369 0.6655 3029514 ChemDiv3_008709 Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L20 compound treatment 0.221 -0.0152 -0.48 0.231 0.001 0.04 -0.3108 -0.6511 3121334 ChemDiv3_008710 OC(=O)/C(=C/C(=O)c1ccc(F)cc1)/Nc2ccc3[nH]c(=O)[nH]c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L21 compound treatment 0.182 -0.0542 -1.7 0.222 -0.008 -0.29 -1.4061 -0.8165 3121335 ChemDiv3_008711 CCC1CCCCN1C(=O)CSc2nc3CC(C)Sc3c(=O)n2Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L22 compound treatment 0.143 -0.0932 -2.92 0.15 -0.08 -2.91 -4.1234 -1.0 3029515 ChemDiv3_008712 O=C(CC1(CC2CC3CC(C2)C1)C3)Nc4ccc5[nH]c(=O)[nH]c5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L23 mock treatment 0.239 0.0028 0.09 0.238 0.008 0.29 0.268 0.8809 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 L24 positive control 0.002 -0.234 -7.33 0.001 -0.229 -8.34 -11.0817 -0.998 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M01 compound treatment 0.198 -0.0382 -1.2 0.183 -0.047 -1.71 -2.0559 -0.9847 3121336 ChemDiv3_008713 Cc1cccc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M02 compound treatment 0.2 -0.0362 -1.13 0.187 -0.043 -1.57 -1.9087 -0.9874 3121337 ChemDiv3_008714 O=C(NCc1ccccc1)C2CCN(CC2)S(=O)(=O)c3cccc4nonc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M03 compound treatment 0.266 0.0298 0.93 0.257 0.027 0.98 1.355 0.9997 3029516 ChemDiv3_008715 CCN(C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1)c4ccc(OC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M04 compound treatment 0.216 -0.0202 -0.63 0.193 -0.037 -1.35 -1.3999 -0.9406 3121338 ChemDiv3_008716 Cc1cccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccco3)c(=O)c4ccccc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M05 compound treatment 0.232 -0.0042 -0.13 0.238 0.008 0.29 0.113 0.3535 3029517 ChemDiv3_008717 CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M06 compound treatment 0.151 -0.0852 -2.67 0.169 -0.061 -2.22 -3.4571 -0.9958 3121339 ChemDiv3_008718 O=C(Cn1c(=O)n(Cc2ccc(cc2)C(=O)NC3CCCC3)c(=O)c4ccccc14)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M07 compound treatment 0.247 0.0108 0.34 0.246 0.016 0.58 0.6511 0.9665 3029518 ChemDiv3_008719 Brc1ccc(cc1)c2nnc3sc(CN4CCC5(CC4)OCCO5)cn23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M08 compound treatment 0.166 -0.0702 -2.2 0.233 0.003 0.11 -1.4771 -0.6711 3121340 ChemDiv3_008720 Cc1ccccc1Cn2c(=O)n(CC3CCC(CC3)C(=O)NCc4ccccc4)c(=O)c5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M09 compound treatment 0.193 -0.0432 -1.35 0.197 -0.033 -1.2 -1.8062 -0.9983 3029519 ChemDiv3_008721 Fc1ccc(/C=C/2\CS/C(=C\c3ccc(F)cc3)/C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M10 compound treatment 0.23 -0.0062 -0.19 0.196 -0.034 -1.24 -1.0127 -0.8081 3121341 ChemDiv3_008722 CCC(C)NC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c3cc(OC)c(OC)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M11 compound treatment 0.173 -0.0632 -1.98 0.199 -0.031 -1.13 -2.1975 -0.9646 3029520 ChemDiv3_008723 Fc1cccc(/C=C/2\CS/C(=C\c3cccc(F)c3)/C2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M12 compound treatment 0.176 -0.0602 -1.89 0.186 -0.044 -1.6 -2.4658 -0.9967 3121342 ChemDiv3_008724 CC(C)(C)NS(=O)(=O)c1ccc2[nH]c(nc2c1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M13 compound treatment 0.206 -0.0302 -0.95 0.214 -0.016 -0.58 -1.0806 -0.9729 3029521 ChemDiv3_008725 CC(C)CC1(C)NC(=S)C(=N1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M14 compound treatment 0.174 -0.0622 -1.95 0.172 -0.058 -2.11 -2.8706 -0.9992 3121343 ChemDiv3_008726 Cc1cccc(c1)n2ccnc2SCC(=O)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M15 compound treatment 0.223 -0.0132 -0.41 0.225 -0.005 -0.18 -0.421 -0.9321 3121344 ChemDiv3_008727 CCc1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M16 compound treatment 0.199 -0.0372 -1.16 0.208 -0.022 -0.8 -1.3901 -0.9833 3029522 ChemDiv3_008728 CC1CCN(CC1)S(=O)(=O)c2cn(CC(=O)N(C)Cc3ccccc3)c(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M17 compound treatment 0.203 -0.0332 -1.04 0.212 -0.018 -0.66 -1.1986 -0.9753 3121345 ChemDiv3_008729 Clc1ccc(NC(=O)C2(CC2)S(=O)(=O)c3ccc(Cl)cc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M18 compound treatment 0.189 -0.0472 -1.48 0.182 -0.048 -1.75 -2.281 -0.9965 3029523 ChemDiv3_008730 CCOc1ccc(NC(=O)NCCCN2CCCC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M19 compound treatment 0.234 -0.0022 -0.07 0.382 0.152 5.53 3.8648 0.6983 3121346 ChemDiv3_008731 CCCN(CCC)C(=O)Cn1c(=O)n(c2ccc(Cl)cc2)c(=O)c3c4CCCc4sc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M20 compound treatment 0.219 -0.0172 -0.54 0.218 -0.012 -0.44 -0.6898 -0.9946 3029524 ChemDiv3_008732 Cc1c(CO)[nH]c2ccc(Cl)cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M21 compound treatment 0.183 -0.0532 -1.67 0.22 -0.01 -0.36 -1.4354 -0.8418 3121347 ChemDiv3_008733 COc1ccc(NC(=O)Cn2c(=O)n(c3ccccc3)c(=O)c4c5CCCCc5sc24)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M22 compound treatment 0.152 -0.0842 -2.64 0.16 -0.07 -2.55 -3.6666 -0.9999 3029525 ChemDiv3_008734 Cc1ccc(NC(=S)NCCCN2CCN(CC2)c3cc(Cl)ccc3C)c(Cl)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M23 mock treatment 0.241 0.0048 0.15 0.242 0.012 0.44 0.4152 0.8987 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 M24 positive control 0.0 -0.236 -7.4 -0.002 -0.232 -8.45 -11.2032 -0.9978 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N01 compound treatment 0.212 -0.0242 -0.76 0.217 -0.013 -0.47 -0.8705 -0.9743 3121520 ChemDiv3_008735 CCc1nnc(NC(=O)Nc2ccccc2C(F)(F)F)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N02 compound treatment 0.197 -0.0392 -1.23 0.178 -0.052 -1.89 -2.2068 -0.978 3121521 ChemDiv3_008736 Cc1cc2ccccc2n1CCNC(=O)Cc3cccc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N03 compound treatment 0.218 -0.0182 -0.57 0.219 -0.011 -0.4 -0.6862 -0.9851 3029526 ChemDiv3_008737 Cc1ccc(Nc2c(nc3ccccn23)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N04 compound treatment 0.193 -0.0432 -1.35 0.175 -0.055 -2.0 -2.3726 -0.9818 3121522 ChemDiv3_008738 CCCOc1ccc2oc(=O)c3N(CCCc3c2c1)C(=O)CN4CCCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N05 compound treatment 0.192 -0.0442 -1.38 0.19 -0.04 -1.46 -2.0086 -0.9997 3029527 ChemDiv3_008739 COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N06 compound treatment 0.171 -0.0652 -2.04 0.176 -0.054 -1.97 -2.834 -0.9998 3121523 ChemDiv3_008740 CCOC(=O)C1C(CC(=CC1=O)c2ccc(F)cc2)c3ccc(CC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N07 compound treatment 0.219 -0.0172 -0.54 0.235 0.005 0.18 -0.2521 -0.4434 3121524 ChemDiv3_008741 CN1C(C(C(=O)NCc2ccc(F)cc2)c3ccccc3C1=O)c4c[nH]c5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N08 compound treatment 0.238 0.0018 0.06 0.246 0.016 0.58 0.4518 0.7719 3029528 ChemDiv3_008742 CCCCN(C)C(=O)Cc1c([nH]c2ccc(Cl)cc12)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N09 compound treatment 0.223 -0.0132 -0.41 0.228 -0.002 -0.07 -0.3438 -0.8191 3029529 ChemDiv3_008743 CCCOC(=O)c1[nH]c2CCCC(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N10 compound treatment 0.263 0.0268 0.84 0.209 -0.021 -0.76 0.0527 0.0464 3121525 ChemDiv3_008744 CCN(C(=O)CCc1nc(no1)c2ccccc2F)c3cc(Cl)ccc3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N11 compound treatment 0.188 -0.0482 -1.51 0.241 0.011 0.4 -0.784 -0.5021 3121526 ChemDiv3_008745 Cc1c([nH]c2CC(CC(=O)c12)c3ccc(Cl)cc3)C(=O)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N12 compound treatment 0.219 -0.0172 -0.54 0.267 0.037 1.35 0.5718 0.3941 1375150 ChemDiv3_008746 COc1cc(cc(OC)c1OC)c2nnc(SCC(=O)N3CCCCC3C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N13 compound treatment 0.224 -0.0122 -0.38 0.221 -0.009 -0.33 -0.5019 -0.9971 3121527 ChemDiv3_008747 Fc1ccc(cc1)C2CC(=O)C3=C(C2)NC(=O)CC3c4ccccc4F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N14 compound treatment 0.234 -0.0022 -0.07 0.239 0.009 0.33 0.183 0.5465 3029530 ChemDiv3_008748 CC1CCCN(C1)C(c2ccc(F)cc2)c3c(O)[nH]c(=O)[nH]c3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N15 compound treatment 0.226 -0.0102 -0.32 0.227 -0.003 -0.11 -0.3031 -0.8979 3121528 ChemDiv3_008749 CC(C)SC1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)C)cc3)/C(=N)N12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N16 compound treatment 0.233 -0.0032 -0.1 0.242 0.012 0.44 0.2381 0.5312 3121529 ChemDiv3_008750 Brc1cc2CCN(C(=O)C3CC3)c2c(c1)S(=O)(=O)CCC(=O)NC4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N17 compound treatment 0.242 0.0058 0.18 0.227 -0.003 -0.11 0.0512 0.2415 3029531 ChemDiv3_008751 CCCC(=O)NCCc1cc2ccc(C)cc2[nH]c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N18 compound treatment 0.145 -0.0912 -2.86 0.144 -0.086 -3.13 -4.2336 -0.9989 3029574 ChemDiv3_008752 Cc1ccc(cc1C)C(=O)/C=C/2\Nc3ccccc3NC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N19 compound treatment 0.227 -0.0092 -0.29 0.243 0.013 0.47 0.131 0.2364 3029575 ChemDiv3_008753 Cc1ccc2cc(CCNC(=O)C3(CC4CC5CC(C4)C3)C5)c(=O)[nH]c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N20 compound treatment 0.219 -0.0172 -0.54 0.239 0.009 0.33 -0.1491 -0.2365 3029576 ChemDiv3_008754 Cc1c[n+]([O-])n(n1)c2ccc(cc2)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N21 compound treatment 0.247 0.0108 0.34 0.265 0.035 1.27 1.1403 0.8648 3029577 ChemDiv3_008755 CCOC(=O)N1CCN(CC1)C(=O)CSc2nc3CC(C)Sc3c(=O)n2Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N22 compound treatment 0.123 -0.113 -3.54 0.126 -0.104 -3.79 -5.1842 -0.9995 3029578 ChemDiv3_008756 Clc1ccc(cc1)c2cc3Nc4ccccc4Nc3nn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N23 mock treatment 0.24 0.0038 0.12 0.241 0.011 0.4 0.3674 0.8792 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 N24 positive control 0.003 -0.233 -7.3 0.003 -0.227 -8.27 -11.0081 -0.9981 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O01 compound treatment 0.249 0.0128 0.4 0.248 0.018 0.66 0.7469 0.9722 3029579 ChemDiv3_008757 CC(C)CN(CC(C)C)C(=O)c1cc2c(=O)n3ccccc3nc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O02 compound treatment 0.234 -0.0022 -0.07 0.23 0.0 0.0 -0.0487 -0.7071 3121530 ChemDiv3_008758 O=C(NC1CCCCC1)C2CCCN(C2)S(=O)(=O)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O03 compound treatment 0.23 -0.0062 -0.19 0.207 -0.023 -0.84 -0.7295 -0.8485 3029580 ChemDiv3_008759 Cc1cccn2c(=O)c3cc(sc3nc12)C(=O)NC4CCSC4=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O04 compound treatment 0.228 -0.0082 -0.26 0.232 0.002 0.07 -0.1301 -0.4873 3121531 ChemDiv3_008760 COc1ccccc1CNC(=O)CCn2c(=O)n(Cc3ccc(F)cc3)c4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O05 compound treatment 0.253 0.0168 0.53 0.249 0.019 0.69 0.8612 0.9909 3029581 ChemDiv3_008761 CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O06 compound treatment 0.26 0.0238 0.75 0.255 0.025 0.91 1.1707 0.9951 3121532 ChemDiv3_008762 CN(C1CCCCC1)C(=O)Cn2c(=O)n(CCCCC(=O)NC3CCCC3)c(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O07 compound treatment 0.191 -0.0452 -1.42 0.202 -0.028 -1.02 -1.7217 -0.987 3121533 ChemDiv3_008763 Brc1ccc(cc1)c2nnc3sc(CNCc4ccc5OCOc5c4)cn23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O08 compound treatment 0.173 -0.0632 -1.98 0.188 -0.042 -1.53 -2.4807 -0.9919 3029582 ChemDiv3_008764 Cc1ccccc1Cn2c(=O)n(CCC(=O)NCCc3ccccc3)c(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O09 compound treatment 0.055 -0.181 -5.67 0.061 -0.169 -6.15 -8.3634 -0.9992 3121534 ChemDiv3_008765 Cc1cccc(/C=C/2\CS/C(=C\c3cccc(C)c3)/C2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O10 compound treatment 0.23 -0.0062 -0.19 0.247 0.017 0.62 0.3004 0.4631 3121535 ChemDiv3_008766 COc1cc2n(CC(=O)N3CC(C)CC(C)C3)c(=O)n(Cc4ccccc4Cl)c(=O)c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O11 compound treatment 0.241 0.0048 0.15 0.242 0.012 0.44 0.4152 0.8987 3029583 ChemDiv3_008767 CCOc1ccc(cc1)N2C(=O)/C(=C/c3ccc(F)cc3)/N=C2SC(CC)C(=O)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O12 compound treatment 0.146 -0.0902 -2.82 0.162 -0.068 -2.48 -3.748 -0.9978 3121536 ChemDiv3_008768 Clc1ccccc1CNS(=O)(=O)c2ccc3[nH]c(nc3c2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O13 compound treatment 0.216 -0.0202 -0.63 0.211 -0.019 -0.69 -0.9365 -0.999 3029584 ChemDiv3_008769 O=C(CSC1=NC2(CCCC2)N=C1c3ccccc3)Nc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O14 compound treatment 0.246 0.0098 0.31 0.25 0.02 0.73 0.7319 0.9262 3121537 ChemDiv3_008770 Cc1cccc(c1)n2ccnc2SCC(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O15 compound treatment 0.262 0.0258 0.81 0.249 0.019 0.69 1.0605 0.997 3029585 ChemDiv3_008771 Fc1ccccc1CSC2=NN3CCCC(=O)N=C3S2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O16 compound treatment 0.174 -0.0622 -1.95 0.182 -0.048 -1.75 -2.6131 -0.9985 3121538 ChemDiv3_008772 CCOc1ccccc1NC(=O)Cn2cc(c3ccccc3c2=O)S(=O)(=O)N4CCC(C)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O17 compound treatment 0.209 -0.0272 -0.85 0.219 -0.011 -0.4 -0.8855 -0.9408 3121539 ChemDiv3_008773 Clc1ccc(cc1)S(=O)(=O)C2(CC2)C(=O)NCc3ccc4OCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O18 compound treatment 0.19 -0.0462 -1.45 0.197 -0.033 -1.2 -1.8726 -0.9957 3029586 ChemDiv3_008774 CCc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O19 compound treatment 0.213 -0.0232 -0.73 0.227 -0.003 -0.11 -0.5909 -0.8044 3121540 ChemDiv3_008775 CC1CC(C)CN(C1)C(=O)Cn2c(=O)n(c3ccc(Cl)cc3)c(=O)c4c5CCCc5sc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O20 compound treatment 0.19 -0.0462 -1.45 0.203 -0.027 -0.98 -1.7181 -0.9823 3029587 ChemDiv3_008776 Nc1cc(c2ccccc2)n(n1)C(=O)Nc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O21 compound treatment 0.211 -0.0252 -0.79 0.221 -0.009 -0.33 -0.7897 -0.9242 3121541 ChemDiv3_008777 CCc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c4c5CCCCc5sc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O22 compound treatment 0.22 -0.0162 -0.51 0.218 -0.012 -0.44 -0.6677 -0.9972 3029588 ChemDiv3_008778 CCN1CCN(Cc2ccc(NC(=O)Nc3ccccc3)cc2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O23 mock treatment 0.247 0.0108 0.34 0.224 -0.006 -0.22 0.0847 0.2103 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 O24 positive control 0.002 -0.234 -7.33 0.001 -0.229 -8.34 -11.0817 -0.998 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P01 compound treatment 0.232 -0.0042 -0.13 0.217 -0.013 -0.47 -0.4277 -0.8706 3121542 ChemDiv3_008779 CN1C(C(C(=O)NCc2ccco2)c3ccccc3C1=O)c4cn(C)c5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P02 compound treatment 0.227 -0.0092 -0.29 0.223 -0.007 -0.25 -0.3839 -0.9981 3121543 ChemDiv3_008780 Cc1cc2ccccc2n1CCNC(=O)C3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P03 compound treatment 0.201 -0.0352 -1.1 0.191 -0.039 -1.42 -1.7835 -0.9922 3029589 ChemDiv3_008781 C1Oc2ccc(Nc3c(nc4ccccn34)c5ccccc5)cc2O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P04 compound treatment 0.199 -0.0372 -1.16 0.205 -0.025 -0.91 -1.4674 -0.9926 3121544 ChemDiv3_008782 OC(=O)c1ccccc1N/C=C/2\C(=O)Nc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P05 compound treatment 0.236 -2.0E-4 -0.01 0.242 0.012 0.44 0.3045 0.6969 3029590 ChemDiv3_008783 Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N2CCCC(C2)C(=O)NCc3ccc4OCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P06 compound treatment 0.179 -0.0572 -1.79 0.181 -0.049 -1.78 -2.5281 -1.0 3121545 ChemDiv3_008784 CCOC(=O)C1C(CC(=CC1=O)c2cccs2)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P07 compound treatment 0.068 -0.168 -5.27 0.078 -0.152 -5.53 -7.6378 -0.9997 3121546 ChemDiv3_008785 Cc1ccc(cc1C)N2COc3cc4OCOc4cc3C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P08 compound treatment 0.249 0.0128 0.4 0.252 0.022 0.8 0.8498 0.9488 3029591 ChemDiv3_008786 OC(=O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N3CCC4(CC3)OCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P09 compound treatment 0.204 -0.0322 -1.01 0.181 -0.049 -1.78 -1.9746 -0.9635 3121723 ChemDiv3_008787 CCCc1c([nH]c2CC(CC(=O)c12)c3ccccc3)C(=O)OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P10 compound treatment 0.219 -0.0172 -0.54 0.258 0.028 1.02 0.3401 0.2949 3121724 ChemDiv3_008788 CC1CCCCN1C(=O)CSc2nnc(o2)c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P11 compound treatment 0.188 -0.0482 -1.51 0.182 -0.048 -1.75 -2.3031 -0.9973 3029592 ChemDiv3_008789 CCOC(=O)c1[nH]c2CC(CC(=O)c2c1c3ccccc3)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P12 compound treatment 0.248 0.0118 0.37 0.254 0.024 0.87 0.8792 0.9267 1558672 ChemDiv3_008790 O=C(CSc1nnc(Cc2ccccc2)o1)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P13 compound treatment 0.253 0.0168 0.53 0.241 0.011 0.4 0.6552 0.9909 3121725 ChemDiv3_008791 COC(=O)C1C(C)CC2=C(C(CC(=O)N2)c3cccc(OC)c3)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P14 compound treatment 0.223 -0.0132 -0.41 0.228 -0.002 -0.07 -0.3438 -0.8191 3029593 ChemDiv3_008792 Cc1ccc(cc1)C(N2CCCCC2)c3c(O)[nH]c(=S)[nH]c3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P15 compound treatment 0.204 -0.0322 -1.01 0.221 -0.009 -0.33 -0.9447 -0.891 3121726 ChemDiv3_008793 COc1cc(/C=C\2/C(=N)N3C(=NSC3=NC2=O)SC(C)C)ccc1O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P16 compound treatment 0.254 0.0178 0.56 0.269 0.039 1.42 1.3983 0.9166 3029594 ChemDiv3_008794 CC1CCCN(C1)C(=O)CCS(=O)(=O)c2cc(Br)cc3CCN(C(=O)C4CC4)c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P17 compound treatment 0.198 -0.0382 -1.2 0.219 -0.011 -0.4 -1.129 -0.895 3121727 ChemDiv3_008795 Cc1ccc2cc(CCNC(=O)c3ccc(Cl)cc3Cl)c(=O)[nH]c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P18 compound treatment 0.229 -0.0072 -0.23 0.232 0.002 0.07 -0.1079 -0.4555 3121728 ChemDiv3_008796 COc1ccccc1C(=O)/C=C(\O)/C(=O)Nc2sc3CCCc3c2C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P19 compound treatment 0.213 -0.0232 -0.73 0.215 -0.015 -0.55 -0.8999 -0.9901 3029595 ChemDiv3_008797 Cc1ccc(cc1)S(=O)(=O)NCCc2cc3ccc(C)cc3[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P20 compound treatment 0.209 -0.0272 -0.85 0.22 -0.01 -0.36 -0.8597 -0.9281 1082215 ChemDiv3_008798 O=C(c1nc2ccccc2[nH]1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P21 compound treatment 0.206 -0.0302 -0.95 0.215 -0.015 -0.55 -1.0549 -0.966 3121729 ChemDiv3_008799 CC1Cc2nc(SCC(=O)NCc3ccco3)n(Cc4ccccc4)c(=O)c2S1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P22 compound treatment 0.178 -0.0582 -1.82 0.171 -0.059 -2.15 -2.8077 -0.9967 3029596 ChemDiv3_008800 CCN1CCN(CCCNC(=O)c2ccc3N/C(=C\C(=O)c4ccc(OC)cc4)/C(=O)Nc3c2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P23 mock treatment 0.24 0.0038 0.12 0.199 -0.031 -1.13 -0.714 -0.6291 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2025 P24 positive control 0.001 -0.235 -7.36 0.001 -0.229 -8.34 -11.1038 -0.9981 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A01 compound treatment 0.041 -0.193 -6.05 0.085 -0.166 -6.04 -8.5436 -1.0 3121730 ChemDiv3_008801 COc1cccc(c1)C(=O)/C=C/2\Nc3ccc(cc3NC2=O)C(=O)Nc4cccc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A02 compound treatment 0.239 0.00494 0.15 0.253 0.0022 0.08 0.166 0.9531 3029597 ChemDiv3_008802 C1CCC(CC1)Sc2nc3ccccc3n4cnnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A03 compound treatment 0.259 0.0249 0.78 0.249 -0.0018 -0.07 0.5058 0.6455 3121731 ChemDiv3_008803 Cc1cc(C)n(CCC(=O)Nc2ccc(C)cc2C)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A04 compound treatment 0.221 -0.0131 -0.41 0.233 -0.0178 -0.65 -0.7475 -0.9754 3121732 ChemDiv3_008804 Cc1ccc(CNC(=O)c2cccc(Nc3nc4ccccc4n5cnnc35)c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A05 compound treatment 0.165 -0.0691 -2.16 0.183 -0.0678 -2.47 -3.2748 -0.9978 3029598 ChemDiv3_008805 Cc1cc(C)n(n1)c2nc3ccccc3nc2NCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A06 compound treatment 0.261 0.0269 0.84 0.265 0.0142 0.52 0.9621 0.9724 3121733 ChemDiv3_008806 CCOC(=O)N1CCC(CC1)NS(=O)(=O)c2ccc3oc(=O)c4ncn(CC)c4c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A07 compound treatment 0.215 -0.0191 -0.6 0.235 -0.0158 -0.58 -0.8289 -0.9998 3029599 ChemDiv3_008807 CCc1ccc(NC(=O)CCc2nc3ccccc3[nH]2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A08 compound treatment 0.06 -0.174 -5.45 0.062 -0.189 -6.87 -8.7151 -0.9934 3121734 ChemDiv3_008808 COc1ccc2cc3cc(sc3nc2c1)C(=O)NCCCN4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A09 compound treatment 0.191 -0.0431 -1.35 0.184 -0.0668 -2.43 -2.6734 -0.9613 1119277 ChemDiv3_008809 Clc1cnn(c(=O)c1Cl)C2(CC3CC4CC(C3)C2)C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A10 compound treatment 0.25 0.0159 0.5 0.259 0.0082 0.3 0.564 0.9698 3121735 ChemDiv3_008810 CCCCN(CC)C(=O)c1cc2cc3cc(OC)ccc3nc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A11 compound treatment 0.264 0.0299 0.94 0.256 0.0052 0.19 0.7968 0.8331 3121736 ChemDiv3_008811 OC(=O)C1(CC2CC3C1)CC(C2)(C3)n4ncc(NCCc5ccccc5)c(Cl)c4=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A12 compound treatment 0.2 -0.0341 -1.07 0.209 -0.0418 -1.52 -1.8304 -0.9849 3029600 ChemDiv3_008812 CC1=Nc2cc(ccc2Sc3ccccc13)C(=O)NCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A13 compound treatment 0.193 -0.0411 -1.29 0.204 -0.0468 -1.7 -2.1142 -0.9904 3121737 ChemDiv3_008813 Cc1cc(Nc2cnn(c3nc4ccccc4o3)c(=O)c2Cl)ccc1Br 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A14 compound treatment 0.216 -0.0181 -0.57 0.251 2.0E-4 0.01 -0.3948 -0.6979 3029601 ChemDiv3_008814 CCCC1=Nc2cc(ccc2Sc3ccccc13)C(=O)NC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A15 compound treatment 0.219 -0.0151 -0.47 0.207 -0.0438 -1.59 -1.4612 -0.8786 3121738 ChemDiv3_008815 O=C(NCCc1ccccc1)c2nnc(o2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A16 compound treatment 0.245 0.0109 0.34 0.254 0.0032 0.12 0.3246 0.8972 3029602 ChemDiv3_008816 Fc1ccc(CN2CCN(CC(=O)NCc3ccc(Cl)cc3)C2=O)c(Cl)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A17 compound treatment 0.242 0.00794 0.25 0.242 -0.0088 -0.32 -0.0508 -0.1253 3121739 ChemDiv3_008817 CC(C)NC(=O)c1nnc(Cc2cccc(Cl)c2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A18 compound treatment 0.191 -0.0431 -1.35 0.21 -0.0408 -1.49 -2.004 -0.9988 3121740 ChemDiv3_008818 CC(NC(=O)/C=C/1\Sc2ccccc2NC1=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A19 compound treatment 0.218 -0.0161 -0.5 0.225 -0.0258 -0.94 -1.0199 -0.9571 3029603 ChemDiv3_008819 COc1ccccc1N2CCN(CCCNC(=O)c3nnc(Cc4ccccc4Cl)o3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A20 compound treatment 0.243 0.00894 0.28 0.237 -0.0138 -0.5 -0.1574 -0.2737 3121741 ChemDiv3_008820 CN1C(=O)/C(=C/c2ccc(cc2)C(=O)NC3CCCC3)/Oc4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A21 compound treatment 0.179 -0.0551 -1.72 0.212 -0.0388 -1.41 -2.2182 -0.9951 1139900 ChemDiv3_008821 CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A22 compound treatment 0.202 -0.0321 -1.0 0.224 -0.0268 -0.98 -1.3999 -0.9999 3029604 ChemDiv3_008822 CN1C(=O)/C(=C\c2ccccc2)/Sc3ccc(cc13)C(=O)NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A23 mock treatment 0.241 0.00694 0.22 0.253 0.0022 0.08 0.2103 0.9081 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 A24 positive control 0.002 -0.232 -7.27 0.006 -0.245 -8.91 -11.4412 -0.9949 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B01 compound treatment 0.18 -0.0541 -1.69 0.21 -0.0408 -1.49 -2.2475 -0.9979 3121742 ChemDiv3_008823 COc1ccc(/C=C/2\Oc3ccccc3N(CC(=O)NC(C)c4ccccc4)C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B02 compound treatment 0.233 -0.00106 -0.03 0.242 -0.0088 -0.32 -0.2501 -0.7764 3029605 ChemDiv3_008824 O=C1C(N=C2N1C(=S)Nc3ccccc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B03 compound treatment 0.22 -0.0141 -0.44 0.22 -0.0308 -1.12 -1.1044 -0.9166 3121743 ChemDiv3_008825 Clc1ccc(/C=C\2/Sc3ccccc3N(CC(=O)NCC4CCCO4)C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B04 compound treatment 0.218 -0.0161 -0.5 0.232 -0.0188 -0.68 -0.8397 -0.9885 3121744 ChemDiv3_008826 COc1cccc(c1)N2C(=S)NC3C(C)C2(C)Oc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B05 compound treatment 0.195 -0.0391 -1.22 0.198 -0.0528 -1.92 -2.2244 -0.9762 3029651 ChemDiv3_008827 Cc1cc(NC(=O)/C=C\c2ccccc2)nc3c4ccccc4oc(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B06 compound treatment 0.238 0.00394 0.12 0.245 -0.0058 -0.21 -0.0621 -0.2541 3121745 ChemDiv3_008828 Cc1ccccc1NS(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B07 compound treatment 0.157 -0.0771 -2.41 0.25 -8.0E-4 -0.03 -1.7269 -0.7156 3029652 ChemDiv3_008829 Cn1cc(CC(=O)N2CCN(CC2)c3ccc(Cl)cc3)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B08 compound treatment 0.183 -0.0511 -1.6 0.235 -0.0158 -0.58 -1.5374 -0.9047 1700577 ChemDiv3_008830 CC(Oc1ccccc1)C(=O)OCn2nnc3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B09 compound treatment 0.188 -0.0461 -1.44 0.197 -0.0538 -1.96 -2.4051 -0.9887 3121746 ChemDiv3_008831 COc1ccc2n(C)/c(=N/C(=O)CSCC(=O)Nc3nc(cs3)c4ccccc4)/sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B10 compound treatment 0.202 -0.0321 -1.0 0.227 -0.0238 -0.87 -1.3227 -0.9973 3029654 ChemDiv3_008832 CCOC(=O)Cn1nc(c2ccccc2)c3cnc4ccc(CC)cc4c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B11 compound treatment 0.171 -0.0631 -1.97 0.239 -0.0118 -0.43 -1.7001 -0.8413 3121929 ChemDiv3_008833 Cc1n[nH]c(C)c1S(=O)(=O)Nc2cccc(C)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B12 compound treatment 0.118 -0.116 -3.63 0.171 -0.0798 -2.91 -4.6245 -0.9938 3029655 ChemDiv3_008834 CSc1ccc(Cn2cccc2C3=NC(CO3)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B13 compound treatment 0.231 -0.00306 -0.1 0.228 -0.0228 -0.83 -0.6548 -0.7836 3121930 ChemDiv3_008835 Cc1noc(C)c1S(=O)(=O)NCCN2CCN(CC2)c3ccccc3F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B14 compound treatment 0.248 0.0139 0.44 0.251 2.0E-4 0.01 0.3138 0.7188 3121931 ChemDiv3_008836 CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCc4ccc(C)cc4)c(OC)c3)/C(=N)N12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B15 compound treatment 0.194 -0.0401 -1.25 0.183 -0.0678 -2.47 -2.6327 -0.9507 3029658 ChemDiv3_008837 Cc1cc(C)n2c(Nc3c(C)cccc3C)c(nc2n1)c4ccc(Cl)s4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B16 compound treatment 0.214 -0.0201 -0.63 0.23 -0.0208 -0.76 -0.9798 -0.9957 3121932 ChemDiv3_008838 CCC(=O)N1C(C)Cc2cc(ccc12)S(=O)(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B17 compound treatment 0.254 0.0199 0.62 0.247 -0.0038 -0.14 0.3436 0.5374 3029659 ChemDiv3_008839 COCC(=O)N1N=C(CC1c2ccccc2C)c3cccc(NS(=O)(=O)C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B18 compound treatment 0.218 -0.0161 -0.5 0.232 -0.0188 -0.68 -0.8397 -0.9885 3121933 ChemDiv3_008840 O=C(C1CCC1)N2CCc3cc(ccc23)S(=O)(=O)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B19 compound treatment 0.244 0.00994 0.31 0.251 2.0E-4 0.01 0.2252 0.7235 3029660 ChemDiv3_008841 O=C(CSc1nnc(CNC(=O)c2ccco2)o1)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B20 compound treatment 0.243 0.00894 0.28 0.247 -0.0038 -0.14 0.1001 0.3205 3121934 ChemDiv3_008842 COC(CNC(=O)C1CCN(CC1)S(=O)(=O)c2cccc3nsnc23)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B21 compound treatment 0.22 -0.0141 -0.44 0.226 -0.0248 -0.9 -0.9499 -0.9455 3121935 ChemDiv3_008843 CN(C(=O)c1cn(C2CCCC2)c(=O)c3n(C)c4ccccc4c13)c5cccc(c5)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B22 compound treatment 0.225 -0.00906 -0.28 0.241 -0.0098 -0.36 -0.453 -0.9936 3029662 ChemDiv3_008844 CCCN(C(=O)c1cc2cc3ccc(C)cc3nc2o1)c4cccc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B23 mock treatment 0.237 0.00294 0.09 0.244 -0.0068 -0.25 -0.11 -0.4166 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 B24 positive control 0.003 -0.231 -7.24 0.001 -0.25 -9.1 -11.5478 -0.9936 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C01 compound treatment 0.212 -0.0221 -0.69 0.2 -0.0508 -1.85 -1.7964 -0.9098 3121936 ChemDiv3_008845 COc1ccc(cc1OC)C(=O)/C=C/2\Nc3ccc(cc3NC2=O)C(=O)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C02 compound treatment 0.268 0.0339 1.06 0.274 0.0232 0.84 1.3488 0.9935 3029663 ChemDiv3_008846 Cc1nnn(n1)C2(CC3CC4CC(C3)(C2)C(=O)NC5CCCCCC5)C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C03 compound treatment 0.274 0.0399 1.25 0.275 0.0242 0.88 1.5074 0.9853 3121937 ChemDiv3_008847 Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)CN3CC(CC3=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C04 compound treatment 0.21 -0.0241 -0.75 0.225 -0.0258 -0.94 -1.1971 -0.994 3029664 ChemDiv3_008848 O=c1oc2ccccc2c(N3CCN(CC3)c4ccccc4)c1CN5CCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C05 compound treatment 0.218 -0.0161 -0.5 0.217 -0.0338 -1.23 -1.2259 -0.9221 3121938 ChemDiv3_008849 Cc1nccn1CCC(=O)Nc2ccc(C)c(Cl)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C06 compound treatment 0.127 -0.107 -3.35 0.127 -0.124 -4.51 -5.558 -0.9894 3121939 ChemDiv3_008850 Cc1ccc2cc3cc(sc3nc2c1)C(=O)NCCCN4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C07 compound treatment 0.249 0.0149 0.47 0.266 0.0152 0.55 0.7221 0.9965 3028694 ChemDiv3_008851 CC(=O)OC1C(N(N=C1c2ccccc2)C(=O)C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C08 compound treatment 0.165 -0.0691 -2.16 0.252 0.0012 0.04 -1.4983 -0.6927 3028696 ChemDiv3_008852 CCOc1ccccc1N(C)C(=O)c2cc3cc4ccc(OC)cc4nc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C09 compound treatment 0.085 -0.149 -4.67 0.24 -0.0108 -0.39 -3.5786 -0.764 3028697 ChemDiv3_008853 CCc1ccc(NC(=O)C2NC(=O)CC2c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C10 compound treatment 0.165 -0.0691 -2.16 0.261 0.0102 0.37 -1.2666 -0.5772 3028699 ChemDiv3_008854 COc1ccc2nc3sc(cc3cc2c1)C(=O)N(C)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C11 compound treatment 0.14 -0.0941 -2.95 0.24 -0.0108 -0.39 -2.3608 -0.7945 3028700 ChemDiv3_008855 Cc1nnn(n1)C2(CC3CC4CC(CC(=O)Nc5ccc(Cl)cc5)(C3)C2)C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C12 compound treatment 0.234 -6.25E-5 0.0 0.26 0.0092 0.33 0.2355 0.703 3028703 ChemDiv3_008856 CCOC(=O)N1CCC(CC1)NC(=O)c2ccc3Sc4ccccc4C(=Nc3c2)CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C13 compound treatment 0.219 -0.0151 -0.47 0.221 -0.0298 -1.09 -1.1008 -0.9304 3028704 ChemDiv3_008857 Cc1ccc(c(C)c1)S(=O)(=O)Nc2ccc3C(=O)OCc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C14 compound treatment 0.241 0.00694 0.22 0.262 0.0112 0.41 0.442 0.9565 3121940 ChemDiv3_008858 CCC(C)NC(=O)c1ccc2Sc3ccc(Cl)cc3C(=Nc2c1)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C15 compound treatment 0.263 0.0289 0.91 0.241 -0.0098 -0.36 0.3884 0.3988 3028705 ChemDiv3_008859 COc1cc(Cc2nnc(o2)C(=O)NC(C)C)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C16 compound treatment 0.263 0.0289 0.91 0.274 0.0232 0.84 1.2381 0.9994 3121941 ChemDiv3_008860 O=C(CN1CCN(Cc2ccccc2)C1=O)NC3CCCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C17 compound treatment 0.191 -0.0431 -1.35 0.208 -0.0428 -1.56 -2.0555 -0.9974 3028708 ChemDiv3_008861 O=C1OCc2cc(NS(=O)(=O)c3ccc(cc3)C4CCCCC4)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C18 compound treatment 0.232 -0.00206 -0.06 0.243 -0.0078 -0.28 -0.2465 -0.8463 3121942 ChemDiv3_008862 COC(CNC(=O)/C=C/1\Sc2ccccc2NC1=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C19 compound treatment 0.203 -0.0311 -0.97 0.218 -0.0328 -1.19 -1.5323 -0.9948 3121943 ChemDiv3_008863 Clc1cccc(c1)c2nnc(o2)C(=O)NC3CCCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C20 compound treatment 0.177 -0.0571 -1.79 0.199 -0.0518 -1.89 -2.5972 -0.9996 3028711 ChemDiv3_008864 CN1C(=O)/C(=C/c2ccc(cc2)C(=O)NCc3ccccc3)/Oc4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C21 compound treatment 0.243 0.00894 0.28 0.248 -0.0028 -0.1 0.1258 0.4224 3121944 ChemDiv3_008865 CCOC(=O)c1nnc(Cc2ccc(C)cc2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C22 compound treatment 0.207 -0.0271 -0.85 0.242 -0.0088 -0.32 -0.8258 -0.9115 3121945 ChemDiv3_008866 CC1CC(C)CN(C1)C(=O)c2ccc3S/C(=C\c4cccc(Cl)c4)/C(=O)N(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C23 mock treatment 0.235 9.37E-4 0.03 0.265 0.0142 0.52 0.3864 0.7461 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 C24 positive control -0.001 -0.235 -7.36 0.001 -0.25 -9.1 -11.6363 -0.9945 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D01 compound treatment 0.245 0.0109 0.34 0.207 -0.0438 -1.59 -0.8855 -0.5429 3028714 ChemDiv3_008867 COc1ccc(/C=C/2\Oc3ccccc3N(CC(=O)N4CCOCC4)C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D02 compound treatment 0.23 -0.00406 -0.13 0.237 -0.0138 -0.5 -0.4453 -0.859 3121946 ChemDiv3_008868 NC(=O)CSC1=Nc2ccccc2C3=NC(C(=O)N31)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D03 compound treatment 0.168 -0.0661 -2.07 0.196 -0.0548 -2.0 -2.8737 -0.9998 3121947 ChemDiv3_008869 CC(NC(=O)CN1C(=O)/C(=C/c2ccccc2C)/Sc3ccccc13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D04 compound treatment 0.177 -0.0571 -1.79 0.193 -0.0578 -2.1 -2.7516 -0.9967 3028717 ChemDiv3_008870 CC(C)NC(=S)Nc1ccc2nc(cc(C)c2c1)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D05 compound treatment 0.199 -0.0351 -1.1 0.172 -0.0788 -2.87 -2.8052 -0.9131 3121948 ChemDiv3_008871 Cc1cc(NC(=O)CC2CCCCC2)nc3c4ccccc4oc(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D06 compound treatment 0.18 -0.0541 -1.69 0.195 -0.0558 -2.03 -2.6337 -0.9959 3028719 ChemDiv3_008872 Cc1ccc(cc1)N2C(=O)C3C4OC(CNC(=S)Nc5ccc(Br)cc5)(C=C4)C3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D07 compound treatment 0.167 -0.0671 -2.1 0.232 -0.0188 -0.68 -1.9689 -0.8914 3028774 ChemDiv3_008873 Cn1cc(CC(=O)NCCN2CCN(CC2)c3cccc(Cl)c3)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D08 compound treatment 0.175 -0.0591 -1.85 0.231 -0.0198 -0.72 -1.8176 -0.9156 1464635 ChemDiv3_008874 O=C(OCn1nnc2ccccc2c1=O)C3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D09 compound treatment 0.249 0.0149 0.47 0.249 -0.0018 -0.07 0.2844 0.6021 3028776 ChemDiv3_008875 COCCn1/c(=N/C(=O)CSCC(=O)N2CCCc3ccccc23)/sc4cc(OC)ccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D10 compound treatment 0.23 -0.00406 -0.13 0.252 0.0012 0.04 -0.0591 -0.4391 3028777 ChemDiv3_008876 Cc1ccc(cc1)c2nn(c3cccc(F)c3)c4c2cnc5cc(F)c(F)cc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D11 compound treatment 0.228 -0.00606 -0.19 0.245 -0.0058 -0.21 -0.2836 -0.9986 3028778 ChemDiv3_008877 CSc1cccc(NC(=O)C2CCN(CC2)S(=O)(=O)c3c(C)n[nH]c3C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D12 compound treatment 0.199 -0.0351 -1.1 0.225 -0.0258 -0.94 -1.4406 -0.997 3028780 ChemDiv3_008878 CC1COC(=N1)c2cccn2Cc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D13 compound treatment 0.245 0.0109 0.34 0.245 -0.0058 -0.21 0.0928 0.2308 3121949 ChemDiv3_008879 CC1CCCCN1S(=O)(=O)c2ccc3N(CCc3c2)C(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D14 compound treatment 0.218 -0.0161 -0.5 0.236 -0.0148 -0.54 -0.7367 -0.9994 3028783 ChemDiv3_008880 CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccco3)/C2=N)S1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D15 compound treatment 0.247 0.0129 0.41 0.234 -0.0168 -0.61 -0.1461 -0.1991 3121950 ChemDiv3_008881 CC(C)Nc1c(nc2nc(C)cc(C)n12)c3ccc(C)o3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D16 compound treatment 0.231 -0.00306 -0.1 0.247 -0.0038 -0.14 -0.1656 -0.984 3028785 ChemDiv3_008882 CN(Cc1ccccc1)S(=O)(=O)c2ccc3N(CCc3c2)C(=O)C4CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D17 compound treatment 0.244 0.00994 0.31 0.247 -0.0038 -0.14 0.1222 0.3588 3121951 ChemDiv3_008883 CS(=O)(=O)Nc1cccc(c1)C2=NN(C(C2)c3cccs3)C(=O)CCC(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D18 compound treatment 0.173 -0.0611 -1.91 0.198 -0.0528 -1.92 -2.7115 -1.0 3121952 ChemDiv3_008884 Cc1ccccc1NS(=O)(=O)c2ccc3N(CCc3c2)C(=O)C4CCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D19 compound treatment 0.237 0.00294 0.09 0.252 0.0012 0.04 0.0959 0.9421 3028790 ChemDiv3_008885 O=C(CSc1nnc(CNC(=O)c2ccco2)o1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D20 compound treatment 0.247 0.0129 0.41 0.244 -0.0068 -0.25 0.1114 0.2346 3121953 ChemDiv3_008886 COc1ccc(cc1)N(C)C(=O)C2CCN(CC2)S(=O)(=O)c3cccc4nsnc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D21 compound treatment 0.2 -0.0341 -1.07 0.208 -0.0428 -1.56 -1.8562 -0.9829 3028792 ChemDiv3_008887 CC(C)NC(=O)c1cn(C2CCCCC2)c(=O)c3n(C)c4ccccc4c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D22 compound treatment 0.207 -0.0271 -0.85 0.188 -0.0628 -2.29 -2.2161 -0.9088 3121954 ChemDiv3_008888 Cc1ccc2cc3cc(oc3nc2c1)C(=O)N4CCN(CC4)c5cc(Cl)ccc5C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D23 mock treatment 0.212 -0.0221 -0.69 0.254 0.0032 0.12 -0.4061 -0.5797 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 D24 positive control 0.0 -0.234 -7.33 0.0 -0.251 -9.13 -11.6399 -0.9941 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E01 compound treatment 0.094 -0.14 -4.39 0.155 -0.0958 -3.49 -5.5678 -0.9936 3121955 ChemDiv3_008889 CC1CC(C)CN(C1)S(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E02 compound treatment 0.164 -0.0701 -2.19 0.244 -0.0068 -0.25 -1.7264 -0.7819 3028849 ChemDiv3_008890 CC(C)Sc1nc2ccccc2n3cnnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E03 compound treatment 0.078 -0.156 -4.89 0.077 -0.174 -6.33 -7.9303 -0.9918 3028852 ChemDiv3_008891 COc1ccc(cc1)C(=O)/C=C/2\Nc3ccc(cc3NC2=O)C(=O)NCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E04 compound treatment 0.231 -0.00306 -0.1 0.235 -0.0158 -0.58 -0.4746 -0.8137 3028853 ChemDiv3_008892 COc1ccc(cc1OC)S(=O)(=O)Nc2c(O)c3ccccc3oc2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E05 compound treatment 0.19 -0.0441 -1.38 0.118 -0.133 -4.84 -4.3948 -0.874 3028857 ChemDiv3_008893 OC1C(NN=C1c2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E06 compound treatment 0.243 0.00894 0.28 0.249 -0.0018 -0.07 0.1516 0.5272 3028859 ChemDiv3_008894 CCN(C(=O)c1cc2cc3ccc(C)cc3nc2s1)c4ccc(C)c(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E07 compound treatment 0.202 -0.0321 -1.0 0.25 -8.0E-4 -0.03 -0.7305 -0.7273 3028862 ChemDiv3_008895 CC(NC(=O)CCc1nc2ccccc2[nH]1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E08 compound treatment 0.227 -0.00706 -0.22 0.231 -0.0198 -0.72 -0.6662 -0.8834 3028864 ChemDiv3_008896 CCCN(C(=O)c1cc2cc3ccc(OC)cc3nc2s1)c4ccc(CC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E09 compound treatment 0.232 -0.00206 -0.06 0.232 -0.0188 -0.68 -0.5297 -0.7704 3121956 ChemDiv3_008897 C(Nc1nc2ccccc2n3nnnc13)C4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E10 compound treatment 0.226 -0.00806 -0.25 0.218 -0.0328 -1.19 -1.023 -0.8381 3122138 ChemDiv3_008898 COc1ccc2nc3sc(cc3cc2c1)C(=O)N(C)c4cccc(c4)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E11 compound treatment 0.251 0.0169 0.53 0.244 -0.0068 -0.25 0.2 0.3416 3028868 ChemDiv3_008899 OC(=O)C1(CC2CC3C1)CC(C2)(C3)n4ncc(NCc5ccc(F)cc5)c(Cl)c4=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E12 compound treatment 0.269 0.0349 1.09 0.266 0.0152 0.55 1.1649 0.9502 3122139 ChemDiv3_008900 CCC1=Nc2cc(ccc2Sc3ccccc13)C(=O)NCC(OC)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E13 compound treatment 0.22 -0.0141 -0.44 0.192 -0.0588 -2.14 -1.8253 -0.8351 3122140 ChemDiv3_008901 COc1ccccc1Cc2nnc(o2)C(=O)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E14 compound treatment 0.227 -0.00706 -0.22 0.237 -0.0138 -0.5 -0.5117 -0.932 3028927 ChemDiv3_008902 CN(Cc1ccccc1)C(=O)c2ccc3Sc4ccc(Cl)cc4C(=Nc3c2)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E15 compound treatment 0.227 -0.00706 -0.22 0.244 -0.0068 -0.25 -0.3315 -0.9984 3028930 ChemDiv3_008903 CCOC(=O)c1[nH]c2ccc(OC)cc2c1C(SCC(=O)O)c3ccc(cc3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E16 compound treatment 0.246 0.0119 0.37 0.259 0.0082 0.3 0.4754 0.9938 3028931 ChemDiv3_008904 COC(CNC(=O)CN1CCN(Cc2ccccc2)C1=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E17 compound treatment 0.188 -0.0461 -1.44 0.214 -0.0368 -1.34 -1.9674 -0.9993 3028935 ChemDiv3_008905 Cc1ccc(C)c(c1)N2CCN(CCCNC(=O)c3nnc(Cc4c(F)cccc4Cl)o3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E18 compound treatment 0.177 -0.0571 -1.79 0.205 -0.0458 -1.67 -2.4427 -0.9994 3028936 ChemDiv3_008906 CC1CCCC(NC(=O)/C=C/2\Sc3ccccc3NC2=O)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E19 compound treatment 0.198 -0.0361 -1.13 0.249 -0.0018 -0.07 -0.8448 -0.7469 3028938 ChemDiv3_008907 OCCNC(=O)c1nnc(o1)c2cccc(Cl)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E20 compound treatment 0.235 9.37E-4 0.03 0.214 -0.0368 -1.34 -0.9267 -0.6914 3122141 ChemDiv3_008908 COc1cccc(c1)N2CCN(CC2)C(=O)c3ccc(/C=C/4\Oc5ccccc5N(C)C4=O)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E21 compound treatment 0.194 -0.0401 -1.25 0.156 -0.0948 -3.45 -3.3279 -0.9061 3028941 ChemDiv3_008909 Cc1cc(C)n(n1)c2nc3ccccc3nc2N4CCN(CC4)S(=O)(=O)c5ccc(F)c(C)c5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E22 compound treatment 0.239 0.00494 0.15 0.258 0.0072 0.26 0.2947 0.9683 3122142 ChemDiv3_008910 CN1C(=O)/C(=C/c2cccc(Cl)c2)/Sc3ccc(cc13)C(=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E23 mock treatment 0.238 0.00394 0.12 0.253 0.0022 0.08 0.1438 0.9782 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 E24 positive control 0.0 -0.234 -7.33 0.001 -0.25 -9.1 -11.6142 -0.9943 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F01 compound treatment 0.207 -0.0271 -0.85 0.202 -0.0488 -1.78 -1.8557 -0.9426 3028944 ChemDiv3_008911 Clc1cccc(/C=C\2/Oc3ccccc3N(CC(=O)NCC4COc5ccccc5O4)C2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F02 compound treatment 0.195 -0.0391 -1.22 0.216 -0.0348 -1.27 -1.7609 -0.9998 3122143 ChemDiv3_008912 CCC(SC1=Nc2ccccc2C3=NC(C(=O)N31)c4ccccc4)C(=O)Nc5cccc(OC)c5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F03 compound treatment 0.203 -0.0311 -0.97 0.212 -0.0388 -1.41 -1.6868 -0.9834 3028946 ChemDiv3_008913 CNC(=O)CN1C(=O)/C(=C/c2ccccc2C)/Sc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F04 compound treatment 0.206 -0.0281 -0.88 0.226 -0.0248 -0.9 -1.2599 -0.9999 3122144 ChemDiv3_008914 Cc1cc(nc2ccc(NC(=S)NCCN3CCOCC3)cc12)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F05 compound treatment 0.157 -0.0771 -2.41 0.174 -0.0768 -2.8 -3.6837 -0.9973 3122145 ChemDiv3_008915 CC(C)C(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F06 compound treatment 0.201 -0.0331 -1.04 0.229 -0.0218 -0.79 -1.2934 -0.9914 3122146 ChemDiv3_008916 Cc1ccc(cc1)N2C(=O)C3C4OC(CNC(=S)NCc5ccccc5)(C=C4)C3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F07 compound treatment 0.204 -0.0301 -0.94 0.222 -0.0288 -1.05 -1.4072 -0.9985 3029128 ChemDiv3_008917 CN1CCN(CC1)c2ccccc2NC(=O)Cc3cn(C)c4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F08 compound treatment 0.22 -0.0141 -0.44 0.223 -0.0278 -1.01 -1.0271 -0.9305 1580348 ChemDiv3_008918 Clc1ccc(cc1)C2(CCCC2)C(=O)OCn3nnc4ccccc4c3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F09 compound treatment 0.265 0.0309 0.97 0.202 -0.0488 -1.78 -0.5714 -0.2824 3029132 ChemDiv3_008919 CCOC(=O)N1CCN(CC1)C(=O)CSCC(=O)/N=c/2\sc3ccccc3n2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F10 compound treatment 0.212 -0.0221 -0.69 0.205 -0.0458 -1.67 -1.6677 -0.9239 3029134 ChemDiv3_008920 Cc1ccc(cc1)c2nn(c3ccc(C)cc3)c4c2cnc5c(F)cccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F11 compound treatment 0.226 -0.00806 -0.25 0.203 -0.0478 -1.74 -1.4092 -0.8013 3029137 ChemDiv3_008921 Cc1noc(C)c1S(=O)(=O)NC2CCCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F12 compound treatment 0.198 -0.0361 -1.13 0.17 -0.0808 -2.94 -2.8788 -0.9135 3029139 ChemDiv3_008922 CCSCC1COC(=N1)c2cccn2Cc3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F13 compound treatment 0.208 -0.0261 -0.82 0.229 -0.0218 -0.79 -1.1384 -0.9999 3029141 ChemDiv3_008923 CCN(c1ccccc1)S(=O)(=O)c2ccc3N(CCc3c2)C(=O)CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F14 compound treatment 0.185 -0.0491 -1.54 0.236 -0.0148 -0.54 -1.4674 -0.9013 3029212 ChemDiv3_008924 CCc1ccc(/C=C/2\C(=N)N3N=C(SC3=NC2=O)S(=O)(=O)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F15 compound treatment 0.246 0.0119 0.37 0.233 -0.0178 -0.65 -0.194 -0.2593 3029215 ChemDiv3_008925 Cc1ccc(o1)c2nc3nc(C)cc(C)n3c2Nc4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F16 compound treatment 0.191 -0.0431 -1.35 0.221 -0.0298 -1.09 -1.7207 -0.9942 3029216 ChemDiv3_008926 Fc1cccc(NS(=O)(=O)c2ccc3N(CCc3c2)C(=O)C4CC4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F17 compound treatment 0.246 0.0119 0.37 0.251 2.0E-4 0.01 0.2695 0.7207 3029219 ChemDiv3_008927 COc1cc(cc(OC)c1OC)C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc34)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F18 compound treatment 0.123 -0.111 -3.48 0.218 -0.0328 -1.19 -3.3037 -0.8984 3029220 ChemDiv3_008928 Cc1cccc(CCNS(=O)(=O)c2ccc3N(CCc3c2)C(=O)C4CCC4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F19 compound treatment 0.245 0.0109 0.34 0.219 -0.0318 -1.16 -0.5766 -0.4775 3029222 ChemDiv3_008929 COc1ccc(cc1OC)C(=O)NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F20 compound treatment 0.114 -0.12 -3.76 0.202 -0.0488 -1.78 -3.9149 -0.9415 1538082 ChemDiv3_008930 Cc1cccc(c1)n2c3ccccc3cc4c(=O)[nH]c(=O)nc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F21 compound treatment 0.185 -0.0491 -1.54 0.202 -0.0488 -1.78 -2.3428 -0.9974 3029226 ChemDiv3_008931 COC(=O)CSc1nc([nH]c1c2ccc(C)cc2)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F22 compound treatment 0.164 -0.0701 -2.19 0.18 -0.0708 -2.58 -3.3742 -0.9968 3122147 ChemDiv3_008932 Cc1cccc(CN2CCC(CNC(=O)c3cc4cc5ccc(C)cc5nc4o3)CC2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F23 mock treatment 0.236 0.00194 0.06 0.251 2.0E-4 0.01 0.048 0.7863 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 F24 positive control 0.001 -0.233 -7.3 0.001 -0.25 -9.1 -11.592 -0.994 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G01 compound treatment 0.182 -0.0521 -1.63 0.178 -0.0728 -2.65 -3.0271 -0.9727 3029231 ChemDiv3_008933 O=C(Nc1cccc(NC(=O)c2ccccc2)c1)C3COc4ccccc4O3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G02 compound treatment 0.114 -0.12 -3.76 0.105 -0.146 -5.31 -6.4123 -0.9857 1328889 ChemDiv3_008934 Clc1c(CN2CCCC2)c(=O)oc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G03 compound treatment 0.241 0.00694 0.22 0.251 2.0E-4 0.01 0.1588 0.7304 3029233 ChemDiv3_008935 Nc1nc(n[nH]1)c2ccc(Br)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G04 compound treatment 0.218 -0.0161 -0.5 0.224 -0.0268 -0.98 -1.0457 -0.9525 3122148 ChemDiv3_008936 Oc1c(NS(=O)(=O)c2ccc3CCCCc3c2)c(=O)oc4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G05 compound treatment 0.136 -0.0981 -3.07 0.23 -0.0208 -0.76 -2.7068 -0.8559 3122149 ChemDiv3_008937 Fc1ccc(CNC(=O)CCc2nc3ccccc3[nH]2)c(Cl)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G06 compound treatment 0.184 -0.0501 -1.57 0.203 -0.0478 -1.74 -2.3392 -0.9986 3029646 ChemDiv3_008938 Cc1ccc2cc3cc(sc3nc2c1)C(=O)NCc4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G07 compound treatment 0.231 -0.00306 -0.1 0.247 -0.0038 -0.14 -0.1656 -0.984 3122150 ChemDiv3_008939 Clc1nc2ccc(cc2n3cnnc13)C(=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G08 compound treatment 0.212 -0.0221 -0.69 0.209 -0.0418 -1.52 -1.5647 -0.9361 1751250 ChemDiv3_008940 COc1ccc2cc3cc(sc3nc2c1)C(=O)NCc4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G09 compound treatment 0.219 -0.0151 -0.47 0.188 -0.0628 -2.29 -1.9504 -0.8354 3122151 ChemDiv3_008941 CC(CNC(=O)c1nnc(Cc2ccc(Cl)cc2)o1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G10 compound treatment 0.224 -0.0101 -0.32 0.243 -0.0078 -0.28 -0.4236 -0.9987 3028652 ChemDiv3_008942 COc1ccc2nc3sc(cc3cc2c1)C(=O)N(CC=C)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G11 compound treatment 0.244 0.00994 0.31 0.176 -0.0748 -2.72 -1.7058 -0.6223 3122152 ChemDiv3_008943 CC(C)n1nnc(CC(=O)NN)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G12 compound treatment 0.193 -0.0411 -1.29 0.218 -0.0328 -1.19 -1.7537 -0.9993 3122153 ChemDiv3_008944 CCC1=Nc2cc(ccc2Sc3ccccc13)C(=O)N4CCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G13 compound treatment 0.182 -0.0521 -1.63 0.243 -0.0078 -0.28 -1.3536 -0.818 1026727 ChemDiv3_008945 COc1nc2ccccc2nc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G14 compound treatment 0.239 0.00494 0.15 0.239 -0.0118 -0.43 -0.1945 -0.4259 3122154 ChemDiv3_008946 CCC1=Nc2cc(ccc2Sc3ccc(C)cc13)C(=O)N(C)Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G15 compound treatment 0.249 0.0149 0.47 0.239 -0.0118 -0.43 0.0269 0.0424 3028659 ChemDiv3_008947 Fc1ccc(Cc2nnn[nH]2)c(Cl)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G16 compound treatment 0.253 0.0189 0.59 0.266 0.0152 0.55 0.8107 0.9994 3122155 ChemDiv3_008948 O=C(CN1CCN(Cc2ccccc2)C1=O)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G17 compound treatment 0.205 -0.0291 -0.91 0.247 -0.0038 -0.14 -0.7413 -0.8054 3028663 ChemDiv3_008949 Cc1ccc(Cc2nnn[nH]2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G18 compound treatment 0.189 -0.0451 -1.41 0.134 -0.117 -4.25 -4.005 -0.8938 3122156 ChemDiv3_008950 O=C(NCCc1ccccc1)/C=C/2\Sc3ccccc3NC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G19 compound treatment 0.203 -0.0311 -0.97 0.252 0.0012 0.04 -0.6569 -0.6747 3028666 ChemDiv3_008951 Clc1cccc(c1)c2nnc(o2)C(=O)NCc3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G20 compound treatment 0.165 -0.0691 -2.16 0.188 -0.0628 -2.29 -3.1461 -0.9996 3122157 ChemDiv3_008952 CN1C(=O)/C(=C/c2ccc(cc2)C(=O)N3CCC(Cc4ccccc4)CC3)/Oc5ccccc15 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G21 compound treatment 0.198 -0.0361 -1.13 0.239 -0.0118 -0.43 -1.1023 -0.9123 3122158 ChemDiv3_008953 CC1CN(CCN1c2ccc(C)cc2)c3cnn(c4nc5ccccc5s4)c(=O)c3N(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G22 compound treatment 0.193 -0.0411 -1.29 0.212 -0.0388 -1.41 -1.9082 -0.9989 3028721 ChemDiv3_008954 CC1CC(C)CN(CCCNC(=O)c2ccc3S/C(=C\c4ccccc4F)/C(=O)N(C)c3c2)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G23 mock treatment 0.242 0.00794 0.25 0.253 0.0022 0.08 0.2324 0.8899 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 G24 positive control 0.001 -0.233 -7.3 0.001 -0.25 -9.1 -11.592 -0.994 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H01 compound treatment 0.255 0.0209 0.66 0.053 -0.198 -7.2 -4.6291 -0.6401 3122159 ChemDiv3_008955 Fc1ccccc1/C=C/2\Oc3ccccc3N(CC(=O)N4CCCC4)C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H02 compound treatment 0.227 -0.00706 -0.22 0.235 -0.0158 -0.58 -0.5632 -0.9137 3122160 ChemDiv3_008956 CCC(SC1=Nc2ccccc2C3=NC(C(=O)N31)c4ccccc4)C(=O)NCc5ccc(C)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H03 compound treatment 0.14 -0.0941 -2.95 0.175 -0.0758 -2.76 -4.0344 -0.9995 3028724 ChemDiv3_008957 FC(F)(F)c1ccc(/C=C\2/Sc3ccccc3N(CC(=O)N4CCc5ccccc5C4)C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H04 compound treatment 0.115 -0.119 -3.73 0.117 -0.134 -4.87 -6.0812 -0.9913 3122161 ChemDiv3_008958 CCc1ccc(CNC(=S)Nc2ccc3nc(cc(C)c3c2)N4CCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H05 compound treatment 0.233 -0.00106 -0.03 0.237 -0.0138 -0.5 -0.3788 -0.7523 3028730 ChemDiv3_008959 Cc1cc(NC(=O)C2CCCCC2)nc3c4ccccc4oc(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H06 compound treatment 0.192 -0.0421 -1.32 0.206 -0.0448 -1.63 -2.0848 -0.9944 1209934 ChemDiv3_008960 O=C(OCn1nnc2ccccc2c1=O)C(c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H07 compound treatment 0.238 0.00394 0.12 0.252 0.0012 0.04 0.1181 0.9027 3122162 ChemDiv3_008961 COc1ccc(CNC(=O)Cc2cn(C)c3ccccc23)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H08 compound treatment 0.24 0.00594 0.19 0.21 -0.0408 -1.49 -0.919 -0.6138 1398426 ChemDiv3_008962 COCC(=O)OCn1nnc2ccccc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H09 compound treatment 0.22 -0.0141 -0.44 0.208 -0.0428 -1.56 -1.4133 -0.8727 3122346 ChemDiv3_008963 Cn1/c(=N/C(=O)CSCC(=O)N2CCCc3ccccc23)/sc4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H10 compound treatment 0.228 -0.00606 -0.19 0.206 -0.0448 -1.63 -1.2877 -0.7841 3028735 ChemDiv3_008964 COc1cccc(c1)c2nn(c3ccccc3)c4c2cnc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H11 compound treatment 0.239 0.00494 0.15 0.252 0.0012 0.04 0.1402 0.8728 3122347 ChemDiv3_008965 CC1CCN(CC1)S(=O)(=O)c2c(C)noc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H12 compound treatment 0.198 -0.0361 -1.13 0.219 -0.0318 -1.16 -1.6172 -0.9999 3028737 ChemDiv3_008966 CCC1COC(=N1)c2cccn2Cc3ccccc3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H13 compound treatment 0.185 -0.0491 -1.54 0.21 -0.0408 -1.49 -2.1368 -0.9999 3028795 ChemDiv3_008967 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)Nc3ccc(CC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H14 compound treatment 0.151 -0.0831 -2.6 0.169 -0.0818 -2.98 -3.9453 -0.9977 3122348 ChemDiv3_008968 CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3c(C)[nH]c4ccc(C)cc34)/C2=N)S1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H15 compound treatment 0.211 -0.0231 -0.72 0.214 -0.0368 -1.34 -1.4581 -0.9579 3028797 ChemDiv3_008969 CSc1ccc(cc1)c2nc3ncccn3c2Nc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H16 compound treatment 0.198 -0.0361 -1.13 0.236 -0.0148 -0.54 -1.1796 -0.9427 3122349 ChemDiv3_008970 CN(c1cccc(C)c1)S(=O)(=O)c2ccc3N(CCc3c2)C(=O)C4CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H17 compound treatment 0.207 -0.0271 -0.85 0.136 -0.115 -4.18 -3.555 -0.8335 3028798 ChemDiv3_008971 Fc1cccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H18 compound treatment 0.202 -0.0321 -1.0 0.225 -0.0258 -0.94 -1.3742 -0.9994 3122350 ChemDiv3_008972 O=C(C1CCC1)N2CCc3cc(ccc23)S(=O)(=O)NCCN4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H19 compound treatment 0.199 -0.0351 -1.1 0.216 -0.0348 -1.27 -1.6723 -0.9975 3122351 ChemDiv3_008973 COc1cccc(NC(=O)c2cn(C3CCCC3)c(=O)c4n(C)c5ccccc5c24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H20 compound treatment 0.2 -0.0341 -1.07 0.207 -0.0438 -1.59 -1.8819 -0.9809 1742555 ChemDiv3_008974 Cn1c(=O)nc2n(c3ccc(Cl)c(Cl)c3)c4ccccc4cc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H21 compound treatment 0.218 -0.0161 -0.5 0.236 -0.0148 -0.54 -0.7367 -0.9994 3122352 ChemDiv3_008975 Cc1ccc(cc1)c2[nH]c(nc2SCC(=O)NCC3CCCO3)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H22 compound treatment 0.194 -0.0401 -1.25 0.199 -0.0518 -1.89 -2.2208 -0.9804 3028802 ChemDiv3_008976 Cc1ccc2cc3cc(oc3nc2c1)C(=O)NCC4(CCCC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H23 mock treatment 0.237 0.00294 0.09 0.181 -0.0698 -2.54 -1.7321 -0.6811 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 H24 positive control 0.0 -0.234 -7.33 0.001 -0.25 -9.1 -11.6142 -0.9943 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I01 compound treatment 0.222 -0.0121 -0.38 0.211 -0.0398 -1.45 -1.2918 -0.8626 3122353 ChemDiv3_008977 O=C(c1n[nH]c2CCCCc12)n3ccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I02 compound treatment 0.241 0.00694 0.22 0.254 0.0032 0.12 0.236 0.9574 3028804 ChemDiv3_008978 CCOC(=O)c1ncn(n1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I03 compound treatment 0.22 -0.0141 -0.44 0.266 0.0152 0.55 0.08 0.1131 3122354 ChemDiv3_008979 CC1=NN(C(=O)C1)c2nc3ccccc3nc2Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I04 compound treatment 0.228 -0.00606 -0.19 0.231 -0.0198 -0.72 -0.644 -0.8639 3028806 ChemDiv3_008980 OC(=O)CSc1nc2ccccc2n3cnnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I05 compound treatment 0.225 -0.00906 -0.28 0.241 -0.0098 -0.36 -0.453 -0.9936 3122355 ChemDiv3_008981 O=C(CN1CC(CC1=O)c2ccccc2)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I06 compound treatment 0.207 -0.0271 -0.85 0.222 -0.0288 -1.05 -1.3407 -0.9944 3122356 ChemDiv3_008982 CCc1cccc(NC(=O)c2cc3cc4ccc(C)cc4nc3s2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I07 compound treatment 0.211 -0.0231 -0.72 0.203 -0.0478 -1.74 -1.7414 -0.9241 3028808 ChemDiv3_008983 Brc1ccc(cc1)S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I08 compound treatment 0.173 -0.0611 -1.91 0.208 -0.0428 -1.56 -2.454 -0.9948 3122357 ChemDiv3_008984 COc1ccc2cc3cc(sc3nc2c1)C(=O)NCCC(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I09 compound treatment 0.239 0.00494 0.15 0.179 -0.0718 -2.61 -1.7393 -0.6641 3028810 ChemDiv3_008985 Clc1ccc(Cc2nnc(o2)C(=O)NC3CCCC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I10 compound treatment 0.213 -0.0211 -0.66 0.234 -0.0168 -0.61 -0.8989 -0.9993 3122358 ChemDiv3_008986 CCc1cccc(NC(=O)c2cc3cc4cc(OC)ccc4nc3s2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I11 compound treatment 0.209 -0.0251 -0.78 0.25 -8.0E-4 -0.03 -0.5755 -0.7328 3122359 ChemDiv3_008987 CCOC(=O)c1nnc(Cc2ccc(F)cc2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I12 compound treatment 0.242 0.00794 0.25 0.259 0.0082 0.3 0.3869 0.9958 3028873 ChemDiv3_008988 CCC1=Nc2cc(ccc2Sc3ccccc13)C(=O)N4CCC(C)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I13 compound treatment 0.264 0.0299 0.94 0.263 0.0122 0.44 0.977 0.9418 3122360 ChemDiv3_008989 COc1cc(Cc2nnc(o2)C(=O)NC3CCCCCC3)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I14 compound treatment 0.25 0.0159 0.5 0.257 0.0062 0.23 0.5125 0.9357 3122361 ChemDiv3_008990 CCC1=Nc2cc(ccc2Sc3ccc(Br)cc13)C(=O)NCCCN4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I15 compound treatment 0.237 0.00294 0.09 0.237 -0.0138 -0.5 -0.2903 -0.5682 3028877 ChemDiv3_008991 CCOC(=O)c1nnc(o1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I16 compound treatment 0.231 -0.00306 -0.1 0.194 -0.0568 -2.07 -1.5302 -0.7391 3122362 ChemDiv3_008992 COC(CNC(=O)/C=C/1\Sc2ccccc2N(Cc3ccccc3F)C1=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I17 compound treatment 0.238 0.00394 0.12 0.247 -0.0038 -0.14 -0.0107 -0.0575 3028879 ChemDiv3_008993 COc1ccc(cc1)N2CCN(CCNC(=O)c3nnc(Cc4ccccc4Cl)o3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I18 compound treatment 0.077 -0.157 -4.92 0.091 -0.16 -5.82 -7.592 -0.9965 3122363 ChemDiv3_008994 O=C(NCCCN1CCC(Cc2ccccc2)CC1)/C=C/3\Sc4ccccc4NC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I19 compound treatment 0.178 -0.0561 -1.76 0.206 -0.0448 -1.63 -2.3948 -0.9993 3028881 ChemDiv3_008995 Cc1ccc(Cc2nnc(o2)C(=O)NCCC3=CCCCC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I20 compound treatment 0.163 -0.0711 -2.23 0.19 -0.0608 -2.21 -3.1389 -1.0 3122364 ChemDiv3_008996 Fc1ccccc1CN2C(=O)/C(=C/c3ccc(cc3)C(=O)NCc4cccnc4)/Sc5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I21 compound treatment 0.259 0.0249 0.78 0.262 0.0112 0.41 0.8405 0.9541 3122365 ChemDiv3_008997 Cc1nnn(n1)C2(CC3CC4CC(C3)(C2)C(=O)N5CCCCCC5)C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I22 compound treatment 0.235 9.37E-4 0.03 0.227 -0.0238 -0.87 -0.592 -0.6828 3028883 ChemDiv3_008998 CC1CCN(CC1)C(=O)c2ccc3S/C(=C\c4cccc(C)c4)/C(=O)N(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I23 mock treatment 0.244 0.00994 0.31 0.252 0.0012 0.04 0.2509 0.7986 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 I24 positive control 0.001 -0.233 -7.3 0.0 -0.251 -9.13 -11.6178 -0.9938 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J01 compound treatment 0.204 -0.0301 -0.94 0.195 -0.0558 -2.03 -2.1023 -0.9389 3122366 ChemDiv3_008999 CC1CCCC(NC(=O)CN2C(=O)/C(=C\c3ccccc3Cl)/Oc4ccccc24)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J02 compound treatment 0.188 -0.0461 -1.44 0.243 -0.0078 -0.28 -1.2207 -0.8304 3028885 ChemDiv3_009000 CCN(Cc1ccccc1)C(=O)CSC2=Nc3ccccc3C4=NC(C(=O)N42)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J03 compound treatment 0.193 -0.0411 -1.29 0.211 -0.0398 -1.45 -1.9339 -0.9982 3122367 ChemDiv3_009001 CN(Cc1ccco1)C(=O)CN2C(=O)/C(=C\c3ccc(cc3)C(F)(F)F)/Sc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J04 compound treatment 0.166 -0.0681 -2.13 0.181 -0.0698 -2.54 -3.3042 -0.9962 3122368 ChemDiv3_009002 Cc1cc(nc2ccc(NC(=S)NCCN3CCc4ccccc4C3)cc12)N5CCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J05 compound treatment 0.214 -0.0201 -0.63 0.226 -0.0248 -0.9 -1.0827 -0.9843 3028889 ChemDiv3_009003 Cc1cc(NC(=O)CCC2CCCC2)nc3c4ccccc4oc(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J06 compound treatment 0.23 -0.00406 -0.13 0.239 -0.0118 -0.43 -0.3938 -0.8788 3028815 ChemDiv3_009004 O=C(OCn1nnc2ccccc2c1=O)/C=C\c3ccc4OCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J07 compound treatment 0.242 0.00794 0.25 0.254 0.0032 0.12 0.2581 0.9404 3122369 ChemDiv3_009005 COC(=O)c1ccc2n(C)/c(=N/C(=O)CSC(=O)C)/sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J08 compound treatment 0.203 -0.0311 -0.97 0.19 -0.0608 -2.21 -2.2532 -0.9318 3028817 ChemDiv3_009006 O=C(CCCc1ccccc1)OCn2nnc3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J09 compound treatment 0.217 -0.0171 -0.53 0.216 -0.0348 -1.27 -1.2738 -0.9263 3122370 ChemDiv3_009007 CCn1/c(=N/C(=O)CSCC(=O)Nc2cc(C)on2)/sc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J10 compound treatment 0.235 9.37E-4 0.03 0.252 0.0012 0.04 0.0517 0.9813 3122371 ChemDiv3_009008 COc1ccc(cc1OC)c2nn(c3ccc(C)c(Cl)c3)c4c2cnc5ccc(F)cc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J11 compound treatment 0.223 -0.0111 -0.35 0.245 -0.0058 -0.21 -0.3943 -0.9718 3028822 ChemDiv3_009009 CC(NS(=O)(=O)c1c(C)noc1C)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J12 compound treatment 0.183 -0.0511 -1.6 0.201 -0.0498 -1.81 -2.4128 -0.998 3122372 ChemDiv3_009010 CCC(C)C1COC(=N1)c2cccn2Cc3c(C)cc(C)cc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J13 compound treatment 0.237 0.00294 0.09 0.243 -0.0078 -0.28 -0.1358 -0.4548 3028824 ChemDiv3_009011 CCCCN(C)S(=O)(=O)c1ccc2N(CCc2c1)C(=O)CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J14 compound treatment 0.18 -0.0541 -1.69 0.197 -0.0538 -1.96 -2.5822 -0.9974 3122373 ChemDiv3_009012 CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(N(C)C)c(Br)c3)/C2=N)S1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J15 compound treatment 0.179 -0.0551 -1.72 0.179 -0.0718 -2.61 -3.0678 -0.9796 3028829 ChemDiv3_009013 CCc1cccc(C)c1Nc2c(nc3ncccn23)c4ccccc4O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J16 compound treatment 0.203 -0.0311 -0.97 0.226 -0.0248 -0.9 -1.3263 -0.9993 3122560 ChemDiv3_009014 O=C(C1CC1)N2CCc3cc(ccc23)S(=O)(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J17 compound treatment 0.22 -0.0141 -0.44 0.246 -0.0048 -0.17 -0.435 -0.9181 3028893 ChemDiv3_009015 Fc1cccc(Cl)c1C(=O)NCc2nnc(SCC(=O)N3CCCC3)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J18 compound treatment 0.212 -0.0221 -0.69 0.25 -8.0E-4 -0.03 -0.5091 -0.7363 3122561 ChemDiv3_009016 COc1ccc(N(C)S(=O)(=O)c2ccc3N(CCc3c2)C(=O)C4CCC4)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J19 compound treatment 0.146 -0.0881 -2.76 0.211 -0.0398 -1.45 -2.9746 -0.9549 3028897 ChemDiv3_009017 COc1ccccc1CNC(=O)c2cn(C3CCCC3)c(=O)c4n(C)c5ccccc5c24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J20 compound treatment 0.19 -0.0441 -1.38 0.209 -0.0418 -1.52 -2.0519 -0.9988 3122562 ChemDiv3_009018 Cc1ccc2cc3cc(oc3nc2c1)C(=O)NCCC4=CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J21 compound treatment 0.197 -0.0371 -1.16 0.191 -0.0598 -2.18 -2.3603 -0.9566 3122563 ChemDiv3_009019 CSc1ccc(cc1)c2nc(SCC(=O)NCc3ccco3)c([nH]2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J22 compound treatment 0.241 0.00694 0.22 0.222 -0.0288 -1.05 -0.5879 -0.549 3028901 ChemDiv3_009020 Clc1ccccc1CSc2nc3n(ncc3c(=O)[nH]2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J23 mock treatment 0.212 -0.0221 -0.69 0.241 -0.0098 -0.36 -0.7408 -0.9527 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 J24 positive control 0.0 -0.234 -7.33 0.002 -0.249 -9.06 -11.5884 -0.9945 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K01 compound treatment 0.212 -0.0221 -0.69 0.229 -0.0218 -0.79 -1.0498 -0.9976 3028903 ChemDiv3_009021 O=C(c1cc(n[nH]1)C2CC2)n3ccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K02 compound treatment 0.191 -0.0431 -1.35 0.24 -0.0108 -0.39 -1.2316 -0.8768 3122564 ChemDiv3_009022 CNc1c(NS(=O)(=O)c2ccc(C)cc2C)c(=O)oc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K03 compound treatment 0.265 0.0309 0.97 0.268 0.0172 0.63 1.1279 0.9777 3122565 ChemDiv3_009023 O=C(CN1CC(CC1=O)c2ccccc2)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K04 compound treatment 0.234 -6.25E-5 0.0 0.252 0.0012 0.04 0.0295 0.6748 3028906 ChemDiv3_009024 C1Oc2ccc(cc2O1)c3nnn[nH]3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K05 compound treatment 0.238 0.00394 0.12 0.215 -0.0358 -1.3 -0.8346 -0.6374 3029994 ChemDiv3_009025 Cc1cc(C)n(n1)c2nc3cc(C)ccc3nc2N4CCN(CC4)c5cccc(C)c5C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K06 compound treatment 0.206 -0.0281 -0.88 0.217 -0.0338 -1.23 -1.4916 -0.9864 3029995 ChemDiv3_009026 Cc1ccc2cc3cc(sc3nc2c1)C(=O)NCCN4CCN(CC4)c5cccc(Cl)c5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K07 compound treatment 0.206 -0.0281 -0.88 0.23 -0.0208 -0.76 -1.1569 -0.9973 3029996 ChemDiv3_009027 Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K08 compound treatment 0.1 -0.134 -4.2 0.126 -0.125 -4.54 -6.1816 -0.9992 3029997 ChemDiv3_009028 COc1ccc2cc3cc(sc3nc2c1)C(=O)NCC4CCN(Cc5cccc(C)c5)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K09 compound treatment 0.204 -0.0301 -0.94 0.217 -0.0338 -1.23 -1.5359 -0.9912 3029998 ChemDiv3_009029 CC(C)CCNC(=O)c1nnc(Cc2ccc(Cl)cc2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K10 compound treatment 0.21 -0.0241 -0.75 0.274 0.0232 0.84 0.0645 0.057 3029999 ChemDiv3_009030 CC1=Nc2cc(ccc2Sc3ccccc13)C(=O)NCc4cccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K11 compound treatment 0.208 -0.0261 -0.82 0.213 -0.0378 -1.38 -1.5503 -0.9689 3122566 ChemDiv3_009031 Fc1ccc(Cc2nnc(o2)C(=O)NCCc3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K12 compound treatment 0.169 -0.0651 -2.04 0.194 -0.0568 -2.07 -2.903 -1.0 3030000 ChemDiv3_009032 CCC1=Nc2cc(ccc2Sc3ccccc13)C(=O)N4CCc5ccccc5C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K13 compound treatment 0.254 0.0199 0.62 0.259 0.0082 0.3 0.6526 0.943 3122567 ChemDiv3_009033 COc1cc(Cc2nnc(o2)C(=O)NCc3ccccc3)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K14 compound treatment 0.204 -0.0301 -0.94 0.24 -0.0108 -0.39 -0.9437 -0.925 3122568 ChemDiv3_009034 CCC1=Nc2cc(ccc2Sc3ccc(Br)cc13)C(=O)NCC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K15 compound treatment 0.253 0.0189 0.59 0.17 -0.0808 -2.94 -1.661 -0.5535 3030001 ChemDiv3_009035 CNC(=O)c1nnc(o1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K16 compound treatment 0.232 -0.00206 -0.06 0.246 -0.0048 -0.17 -0.1693 -0.9084 3030002 ChemDiv3_009036 O=C(NCc1cccnc1)/C=C/2\Sc3ccccc3NC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K17 compound treatment 0.177 -0.0571 -1.79 0.241 -0.0098 -0.36 -1.5158 -0.8319 3122569 ChemDiv3_009037 Cc1nnc2c(Nc3ccc4OCOc4c3)nc5ccccc5n12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K18 compound treatment 0.229 -0.00506 -0.16 0.243 -0.0078 -0.28 -0.3129 -0.9621 3122570 ChemDiv3_009038 O=C(/C=C/1\Sc2ccccc2NC1=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K19 compound treatment 0.181 -0.0531 -1.66 0.203 -0.0478 -1.74 -2.4056 -0.9997 3030003 ChemDiv3_009039 Cc1ccc(Cc2nnc(o2)C(=O)NCc3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K20 compound treatment 0.215 -0.0191 -0.6 0.214 -0.0368 -1.34 -1.3696 -0.9337 3122571 ChemDiv3_009040 COC(CNC(=O)c1ccc(/C=C/2\Sc3ccccc3N(Cc4ccc(F)cc4)C2=O)cc1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K21 compound treatment 0.24 0.00594 0.19 0.226 -0.0248 -0.9 -0.5071 -0.55 3030004 ChemDiv3_009041 CCOC(=O)CSc1nc2ccccc2n3cnnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K22 compound treatment 0.22 -0.0141 -0.44 0.239 -0.0118 -0.43 -0.6152 -0.9999 3122572 ChemDiv3_009042 CC(C)NC(=O)c1ccc2S/C(=C\c3cccc(C)c3)/C(=O)N(C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K23 mock treatment 0.2 -0.0341 -1.07 0.257 0.0062 0.23 -0.5946 -0.5454 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 K24 positive control -0.001 -0.235 -7.36 0.0 -0.251 -9.13 -11.6621 -0.9943 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L01 compound treatment 0.205 -0.0291 -0.91 0.231 -0.0198 -0.72 -1.1533 -0.9933 3122573 ChemDiv3_009043 COc1cccc(/C=C\2/Oc3ccccc3N(CC(=O)NCC4CCCO4)C2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L02 compound treatment 0.256 0.0219 0.69 0.265 0.0142 0.52 0.8513 0.9902 3030005 ChemDiv3_009044 CN(C1CCCCC1)C(=O)CSC2=Nc3ccccc3C4=NC(C(=O)N42)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L03 compound treatment 0.221 -0.0131 -0.41 0.225 -0.0258 -0.94 -0.9535 -0.9306 3122574 ChemDiv3_009045 CSc1nc2NC(=C(C(C(C)C)n2n1)C(=O)Nc3ccccc3)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L04 compound treatment 0.127 -0.107 -3.35 0.148 -0.103 -3.74 -5.0174 -0.9985 3030006 ChemDiv3_009046 Cc1cc(nc2ccc(NC(=S)NC3CCCC3)cc12)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L05 compound treatment 0.223 -0.0111 -0.35 0.215 -0.0358 -1.3 -1.1667 -0.865 3122575 ChemDiv3_009047 COc1ccc(cc1)c2noc(CCC(=O)NCCN3CCN(CC3)c4ccccc4F)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L06 compound treatment 0.236 0.00194 0.06 0.24 -0.0108 -0.39 -0.2352 -0.591 3122576 ChemDiv3_009048 O=C(CC1CCCCC1)OCn2nnc3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L07 compound treatment 0.214 -0.0201 -0.63 0.226 -0.0248 -0.9 -1.0827 -0.9843 3030007 ChemDiv3_009049 CC(=O)SCC(=O)/N=c/1\sc2cc(F)ccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L08 compound treatment 0.265 0.0309 0.97 0.199 -0.0518 -1.89 -0.6487 -0.3059 3122577 ChemDiv3_009050 COc1cc(OC)c2c3n(nc(C)c3cnc2c1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L09 compound treatment 0.126 -0.108 -3.38 0.165 -0.0858 -3.12 -4.6018 -0.9992 3030008 ChemDiv3_009051 CCn1/c(=N/C(=O)CSCC(=O)Nc2nc(cs2)c3ccccc3)/sc4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L10 compound treatment 0.148 -0.0861 -2.69 0.193 -0.0578 -2.1 -3.3938 -0.9925 3122578 ChemDiv3_009052 Fc1ccc(Cn2cccc2C3=NC(CO3)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L11 compound treatment 0.227 -0.00706 -0.22 0.234 -0.0168 -0.61 -0.5889 -0.9054 1716980 ChemDiv3_009053 CC1Cc2ccccc2N1S(=O)(=O)c3c(C)noc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L12 compound treatment 0.251 0.0169 0.53 0.262 0.0112 0.41 0.6634 0.9916 3030009 ChemDiv3_009054 CCN(C(=O)Cn1cccc1C2=NC(CO2)c3ccccc3)c4cccc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L13 compound treatment 0.228 -0.00606 -0.19 0.236 -0.0148 -0.54 -0.5153 -0.9019 3122579 ChemDiv3_009055 CCN(CC)S(=O)(=O)c1ccc2N(CCc2c1)C(=O)CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L14 compound treatment 0.191 -0.0431 -1.35 0.205 -0.0458 -1.67 -2.1327 -0.9944 3122580 ChemDiv3_009056 CC1Cc2cc(ccc2N1C(=O)C)S(=O)(=O)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L15 compound treatment 0.186 -0.0481 -1.51 0.194 -0.0568 -2.07 -2.5266 -0.9878 3030010 ChemDiv3_009057 Cc1cc(C)n2c(Nc3cccc(c3)C(F)(F)F)c(nc2n1)c4ccc(O)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L16 compound treatment 0.243 0.00894 0.28 0.255 0.0042 0.15 0.306 0.9596 3122581 ChemDiv3_009058 O=C(C1CC1)N2CCc3cc(ccc23)S(=O)(=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L17 compound treatment 0.201 -0.0331 -1.04 0.237 -0.0138 -0.5 -1.0874 -0.9449 3030011 ChemDiv3_009059 Fc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)c(F)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L18 compound treatment 0.228 -0.00606 -0.19 0.237 -0.0138 -0.5 -0.4895 -0.9114 3122582 ChemDiv3_009060 CSc1cccc(NC(=O)CCS(=O)(=O)c2ccc3N(CCc3c2)C(=O)C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L19 compound treatment 0.226 -0.00806 -0.25 0.248 -0.0028 -0.1 -0.2506 -0.9204 3122583 ChemDiv3_009061 COc1ccc(CCNC(=O)c2cn(C3CCCC3)c(=O)c4n(C)c5ccccc5c24)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L20 compound treatment 0.26 0.0259 0.81 0.203 -0.0478 -1.74 -0.6564 -0.3418 3030012 ChemDiv3_009062 CCCCN(CC)C(=O)c1cc2cc3ccc(C)cc3nc2o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L21 compound treatment 0.207 -0.0271 -0.85 0.216 -0.0348 -1.27 -1.4952 -0.9809 3122584 ChemDiv3_009063 Fc1ccc(cc1)c2nc(SCC(=O)NC3CCCC3)c([nH]2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L22 compound treatment 0.181 -0.0531 -1.66 0.239 -0.0118 -0.43 -1.4787 -0.8616 3030013 ChemDiv3_009064 FC(F)(F)c1ccc(CSc2nc3n(ncc3c(=O)[nH]2)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L23 mock treatment 0.236 0.00194 0.06 0.256 0.0052 0.19 0.1768 0.8892 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 L24 positive control 0.002 -0.232 -7.27 0.001 -0.25 -9.1 -11.5699 -0.9938 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M01 compound treatment 0.202 -0.0321 -1.0 0.198 -0.0528 -1.92 -2.0694 -0.9541 3122585 ChemDiv3_009065 C(Cc1ccccc1)Nc2nc3ccccc3n4cnnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M02 compound treatment 0.217 -0.0171 -0.53 0.215 -0.0358 -1.3 -1.2995 -0.9225 3122586 ChemDiv3_009066 O=C(NCCc1ccccc1)c2cccc(Nc3nc4ccccc4n5nnnc35)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M03 compound treatment 0.22 -0.0141 -0.44 0.223 -0.0278 -1.01 -1.0271 -0.9305 3030014 ChemDiv3_009067 CC(C)c1cc([nH]n1)C(=O)Nc2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M04 compound treatment 0.197 -0.0371 -1.16 0.187 -0.0638 -2.32 -2.4633 -0.9486 3030015 ChemDiv3_009068 CN1c2ccccc2Oc3nnc(cc13)N4CCN(CC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M05 compound treatment 0.266 0.0319 1.0 0.256 0.0052 0.19 0.841 0.8263 3122769 ChemDiv3_009069 COc1ccc(Cc2nnc(o2)c3ccc(C)cc3)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M06 compound treatment 0.214 -0.0201 -0.63 0.232 -0.0188 -0.68 -0.9283 -0.9991 3122770 ChemDiv3_009070 COc1ccc2cc3cc(sc3nc2c1)C(=O)NCCC4=CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M07 compound treatment 0.221 -0.0131 -0.41 0.221 -0.0298 -1.09 -1.0565 -0.9111 3030016 ChemDiv3_009071 O=C(CCc1nc2ccccc2[nH]1)N3CCN(CC3)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M08 compound treatment 0.234 -6.25E-5 0.0 0.25 -8.0E-4 -0.03 -0.022 -0.7529 3122771 ChemDiv3_009072 COc1ccc2cc3cc(sc3nc2c1)C(=O)NCCN4CCN(CC4)c5ccccc5F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M09 compound treatment 0.234 -6.25E-5 0.0 0.252 0.0012 0.04 0.0295 0.6748 3122772 ChemDiv3_009073 Cc1cccc(C)c1NC(=O)C2NC(=O)CC2c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M10 compound treatment 0.159 -0.0751 -2.35 0.177 -0.0738 -2.69 -3.5622 -0.9978 3030017 ChemDiv3_009074 CC1=Nc2cc(ccc2Sc3ccccc13)C(=O)NCc4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M11 compound treatment 0.231 -0.00306 -0.1 0.232 -0.0188 -0.68 -0.5519 -0.7984 3122773 ChemDiv3_009075 COc1ccccc1CNC(=O)c2nnc(Cc3ccc(F)cc3)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M12 compound treatment 0.276 0.0419 1.31 0.271 0.0202 0.74 1.4487 0.9625 3030018 ChemDiv3_009076 CCC1=Nc2cc(ccc2Sc3ccccc13)C(=O)N4CCC5(CC4)OCCO5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M13 compound treatment 0.228 -0.00606 -0.19 0.193 -0.0578 -2.1 -1.6224 -0.7678 3122774 ChemDiv3_009077 Cc1cc(C)n(n1)c2nc3cc(Cl)c(Cl)cc3n4c(C)nnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M14 compound treatment 0.248 0.0139 0.44 0.23 -0.0208 -0.76 -0.2269 -0.2596 3122775 ChemDiv3_009078 CCC(C)NC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M15 compound treatment 0.084 -0.15 -4.7 0.124 -0.127 -4.62 -6.5874 -1.0 3030019 ChemDiv3_009079 COc1cc(Nc2cnn(c3nc4ccccc4s3)c(=O)c2Cl)cc(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M16 compound treatment 0.21 -0.0241 -0.75 0.238 -0.0128 -0.47 -0.8624 -0.9733 3122776 ChemDiv3_009080 CCC(C)NC(=O)/C=C/1\Sc2ccccc2NC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M17 compound treatment 0.25 0.0159 0.5 0.253 0.0022 0.08 0.4095 0.8102 3030020 ChemDiv3_009081 CCCOC(=O)c1ccc(Nc2nc3ccccc3n4c(C)nnc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M18 compound treatment 0.144 -0.0901 -2.82 0.159 -0.0918 -3.34 -4.3577 -0.9964 3122777 ChemDiv3_009082 Fc1ccccc1CN2C(=O)/C(=C/c3ccc(cc3)C(=O)NCc4ccco4)/Oc5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M19 compound treatment 0.252 0.0179 0.56 0.259 0.0082 0.3 0.6083 0.9563 3122778 ChemDiv3_009083 Cc1nnn(n1)C2(CC3CC4CC(C3)(C2)C(=O)NCc5ccccc5)C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M20 compound treatment 0.137 -0.0971 -3.04 0.127 -0.124 -4.51 -5.3366 -0.9816 3030021 ChemDiv3_009084 CN1C(=O)/C(=C\c2ccccc2)/Sc3ccc(cc13)C(=O)NCc4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M21 compound treatment 0.221 -0.0131 -0.41 0.243 -0.0078 -0.28 -0.4901 -0.9841 3122779 ChemDiv3_009085 Cc1cc(C)n(n1)c2nc3ccccc3nc2N4CCN(CC4)S(=O)(=O)c5cccs5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M22 compound treatment 0.15 -0.0841 -2.63 0.228 -0.0228 -0.83 -2.4483 -0.887 3030022 ChemDiv3_009086 CC(C)CCNC(=O)c1ccc2S/C(=C\c3cccc(C)c3)/C(=O)N(C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M23 mock treatment 0.24 0.00594 0.19 0.229 -0.0218 -0.79 -0.4298 -0.5272 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 M24 positive control 0.001 -0.233 -7.3 0.002 -0.249 -9.06 -11.5663 -0.9943 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N01 compound treatment 0.181 -0.0531 -1.66 0.184 -0.0668 -2.43 -2.8948 -0.9827 3122780 ChemDiv3_009087 Fc1ccccc1/C=C/2\Sc3ccccc3N(CC(=O)NCc4ccc5OCOc5c4)C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N02 compound treatment 0.253 0.0189 0.59 0.256 0.0052 0.19 0.5532 0.8887 3030023 ChemDiv3_009088 COC(=O)c1nnn(CC(=O)Nc2ccccc2)c1C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N03 compound treatment 0.235 9.37E-4 0.03 0.236 -0.0148 -0.54 -0.3603 -0.6676 3122781 ChemDiv3_009089 CC(C)CC1C(=C(C)Nc2nc(SCc3cccc(C)c3)nn12)C(=O)Nc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N04 compound treatment 0.248 0.0139 0.44 0.195 -0.0558 -2.03 -1.1281 -0.5428 3122782 ChemDiv3_009090 CC1CC(C)CN(C1)C(=S)Nc2ccc3nc(cc(C)c3c2)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N05 compound treatment 0.242 0.00794 0.25 0.249 -0.0018 -0.07 0.1294 0.5034 3030024 ChemDiv3_009091 Cn1cc(CC(=O)NCCCN2CCOCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N06 compound treatment 0.231 -0.00306 -0.1 0.238 -0.0128 -0.47 -0.3974 -0.8351 1175426 ChemDiv3_009092 CCC(C(=O)OCn1nnc2ccccc2c1=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N07 compound treatment 0.22 -0.0141 -0.44 0.215 -0.0358 -1.3 -1.2331 -0.8962 3030025 ChemDiv3_009093 CC(=O)SCC(=O)/N=c/1\sc2ccccc2n1CC=C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N08 compound treatment 0.223 -0.0111 -0.35 0.235 -0.0158 -0.58 -0.6517 -0.9705 3122783 ChemDiv3_009094 c1ccc(cc1)c2nn(c3ccccc3)c4c2cnc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N09 compound treatment 0.209 -0.0251 -0.78 0.223 -0.0278 -1.01 -1.2707 -0.9921 3030026 ChemDiv3_009095 COC(=O)c1c(C)c(C)sc1NC(=O)/C=C/c2ccc(OC)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N10 compound treatment 0.186 -0.0481 -1.51 0.21 -0.0408 -1.49 -2.1147 -1.0 3122784 ChemDiv3_009096 Cc1ccc(Cn2cccc2C3=NC(Cc4ccccc4)CO3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N11 compound treatment 0.224 -0.0101 -0.32 0.229 -0.0218 -0.79 -0.7841 -0.9181 3030027 ChemDiv3_009097 Cc1noc(C)c1S(=O)(=O)Nc2cccc(C)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N12 compound treatment 0.173 -0.0611 -1.91 0.194 -0.0568 -2.07 -2.8145 -0.9992 3122785 ChemDiv3_009098 Cc1oc(nc1Cn2cccc2C3=NC(CO3)c4ccccc4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N13 compound treatment 0.232 -0.00206 -0.06 0.197 -0.0538 -1.96 -1.4308 -0.73 3030028 ChemDiv3_009099 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)NC(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N14 compound treatment 0.255 0.0209 0.66 0.257 0.0062 0.23 0.6232 0.8988 3122786 ChemDiv3_009100 CC1Cc2cc(ccc2N1C(=O)C)S(=O)(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N15 compound treatment 0.23 -0.00406 -0.13 0.234 -0.0168 -0.61 -0.5225 -0.8363 3030081 ChemDiv3_009101 CC(C)C(=O)N1N=C(CC1c2ccccc2)c3ccc(NS(=O)(=O)C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N16 compound treatment 0.23 -0.00406 -0.13 0.267 0.0162 0.59 0.3271 0.5421 3030082 ChemDiv3_009102 CCOc1ccc(CCNS(=O)(=O)c2ccc3N(CCc3c2)C(=O)C4CC4)cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N17 compound treatment 0.246 0.0119 0.37 0.238 -0.0128 -0.47 -0.0652 -0.1092 3030083 ChemDiv3_009103 O=C(CSc1nnc(CNC(=O)c2cccs2)o1)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N18 compound treatment 0.241 0.00694 0.22 0.25 -8.0E-4 -0.03 0.133 0.6069 3030084 ChemDiv3_009104 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)NCc3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N19 compound treatment 0.267 0.0329 1.03 0.24 -0.0108 -0.39 0.4512 0.4088 3030085 ChemDiv3_009105 Cn1c2ccccc2c3c(cn(C4CCCC4)c(=O)c13)C(=O)N5CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N20 compound treatment 0.192 -0.0421 -1.32 0.2 -0.0508 -1.85 -2.2393 -0.9862 3030086 ChemDiv3_009106 CCc1ccc(NC(=O)c2cc3cc4ccc(C)cc4nc3o2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N21 compound treatment 0.183 -0.0511 -1.6 0.204 -0.0468 -1.7 -2.3356 -0.9995 3122787 ChemDiv3_009107 COc1ccc(cc1)c2nc(SCC(=O)NC3CCCC3)c([nH]2)c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N22 compound treatment 0.204 -0.0301 -0.94 0.226 -0.0248 -0.9 -1.3042 -0.9998 3030087 ChemDiv3_009108 Clc1ccc(cc1)n2ncc3c(=O)[nH]c(SCC=C)nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N23 mock treatment 0.246 0.0119 0.37 0.239 -0.0118 -0.43 -0.0395 -0.0693 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 N24 positive control 0.0 -0.234 -7.33 0.001 -0.25 -9.1 -11.6142 -0.9943 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O01 compound treatment 0.232 -0.00206 -0.06 0.214 -0.0368 -1.34 -0.9932 -0.7403 1333689 ChemDiv3_009109 N(c1ccccc1)c2nc3ccccc3n4cnnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O02 compound treatment 0.217 -0.0171 -0.53 0.225 -0.0258 -0.94 -1.0421 -0.9642 3030088 ChemDiv3_009110 O=c1oc2ccccc2c(NCc3ccc4OCOc4c3)c1CN5CCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O03 compound treatment 0.196 -0.0381 -1.19 0.181 -0.0698 -2.54 -2.6399 -0.9404 3122788 ChemDiv3_009111 Cc1cc(C)n(n1)c2nc3ccccc3nc2Nc4cccc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O04 compound treatment 0.257 0.0229 0.72 0.262 0.0112 0.41 0.7962 0.964 3122789 ChemDiv3_009112 CCOC(=O)N1CCN(Cc2nnc(o2)c3ccc4OCOc4c3)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O05 compound treatment 0.254 0.0199 0.62 0.257 0.0062 0.23 0.6011 0.9054 3030089 ChemDiv3_009113 CCOC(=O)C1CCN(CC1)C(=O)CCc2nc3ccccc3[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O06 compound treatment 0.215 -0.0191 -0.6 0.194 -0.0568 -2.07 -1.8845 -0.8755 3122790 ChemDiv3_009114 COc1ccc2cc3cc(sc3nc2c1)C(=O)NCC4COc5ccccc5O4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O07 compound treatment 0.244 0.00994 0.31 0.264 0.0132 0.48 0.5599 0.9779 3030090 ChemDiv3_009115 CCc1nc2nc(C)cc(O)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O08 compound treatment 0.233 -0.00106 -0.03 0.234 -0.0168 -0.61 -0.4561 -0.7445 3122791 ChemDiv3_009116 COc1ccc2nc3sc(cc3cc2c1)C(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O09 compound treatment 0.247 0.0129 0.41 0.247 -0.0038 -0.14 0.1886 0.4406 3030091 ChemDiv3_009117 Cc1c(Cl)cccc1NC(=O)C2NC(=O)CC2c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O10 compound treatment 0.193 -0.0411 -1.29 0.208 -0.0428 -1.56 -2.0112 -0.9954 3122792 ChemDiv3_009118 CC(NC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)C)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O11 compound treatment 0.257 0.0229 0.72 0.239 -0.0118 -0.43 0.2041 0.2438 3030092 ChemDiv3_009119 CNC(=O)Cc1nnc(o1)c2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O12 compound treatment 0.181 -0.0531 -1.66 0.189 -0.0618 -2.25 -2.7661 -0.9889 3122793 ChemDiv3_009120 CCCC1=Nc2cc(ccc2Sc3ccccc13)C(=O)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O13 compound treatment 0.198 -0.0361 -1.13 0.217 -0.0338 -1.23 -1.6687 -0.9991 3122794 ChemDiv3_009121 O=C(NCc1ccc2OCOc2c1)c3nnc(o3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O14 compound treatment 0.264 0.0299 0.94 0.267 0.0162 0.59 1.08 0.9751 3030093 ChemDiv3_009122 Clc1ccc(CN2CCN(CC(=O)NCC3COc4ccccc4O3)C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O15 compound treatment 0.231 -0.00306 -0.1 0.242 -0.0088 -0.32 -0.2944 -0.8802 3122970 ChemDiv3_009123 O=S(=O)(Cc1nnn[nH]1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O16 compound treatment 0.208 -0.0261 -0.82 0.224 -0.0268 -0.98 -1.2671 -0.9961 3122971 ChemDiv3_009124 O=C(NCc1ccco1)/C=C/2\Sc3ccccc3NC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O17 compound treatment 0.248 0.0139 0.44 0.252 0.0012 0.04 0.3395 0.774 3030094 ChemDiv3_009125 CCCNc1nc2ccccc2n3c(C)nnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O18 compound treatment 0.234 -6.25E-5 0.0 0.234 -0.0168 -0.61 -0.4339 -0.7094 3122972 ChemDiv3_009126 COC(CNC(=O)c1ccc(/C=C/2\Oc3ccccc3N(Cc4cccc(F)c4)C2=O)cc1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O19 compound treatment 0.248 0.0139 0.44 0.243 -0.0078 -0.28 0.1078 0.207 3030095 ChemDiv3_009127 Cc1nnn(n1)C2(CC3CC4CC(C3)(C2)C(=O)Nc5cccc(C)c5)C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O20 compound treatment 0.156 -0.0781 -2.44 0.17 -0.0808 -2.94 -3.8088 -0.9958 3122973 ChemDiv3_009128 CN1C(=O)/C(=C\c2ccccc2)/Sc3ccc(cc13)C(=O)NCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O21 compound treatment 0.217 -0.0171 -0.53 0.248 -0.0028 -0.1 -0.4499 -0.8271 3030096 ChemDiv3_009129 C(Sc1nc2ccccc2n3cnnc13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O22 compound treatment 0.253 0.0189 0.59 0.231 -0.0198 -0.72 -0.0905 -0.0969 3122974 ChemDiv3_009130 COc1ccc(/C=C/2\Sc3ccc(cc3N(C)C2=O)C(=O)N4CCOCC4)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O23 mock treatment 0.248 0.0139 0.44 0.257 0.0062 0.23 0.4682 0.9529 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 O24 positive control 0.002 -0.232 -7.27 0.001 -0.25 -9.1 -11.5699 -0.9938 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P01 compound treatment 0.192 -0.0421 -1.32 0.177 -0.0738 -2.69 -2.8315 -0.9462 3122975 ChemDiv3_009131 CCOC(=O)N1CCN(CC1)C(=O)CN2C(=O)/C(=C\c3ccc(C)cc3)/Sc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P02 compound treatment 0.257 0.0229 0.72 0.259 0.0082 0.3 0.719 0.9244 3030097 ChemDiv3_009132 CCC(C(=O)Nc1cc(C)ccc1C)n2nnc(C(=O)O)c2C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P03 compound treatment 0.199 -0.0351 -1.1 0.196 -0.0548 -2.0 -2.1873 -0.9604 3122976 ChemDiv3_009133 Cc1ccccc1C(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P04 compound treatment 0.237 0.00294 0.09 0.251 2.0E-4 0.01 0.0702 0.7607 3030098 ChemDiv3_009134 CC(C)CCNC(=S)Nc1ccc2nc(cc(C)c2c1)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P05 compound treatment 0.209 -0.0251 -0.78 0.204 -0.0468 -1.7 -1.7599 -0.9381 3122977 ChemDiv3_009135 CCc1ccc(NC(=O)Cc2cn(C)c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P06 compound treatment 0.261 0.0269 0.84 0.19 -0.0608 -2.21 -0.969 -0.409 3122978 ChemDiv3_009136 COc1cc(/C=C\C(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P07 compound treatment 0.247 0.0129 0.41 0.26 0.0092 0.33 0.5233 0.9955 3030099 ChemDiv3_009137 CCn1/c(=N/C(=O)CSCC(=O)NC2CCCCC2)/sc3cc(ccc13)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P08 compound treatment 0.197 -0.0371 -1.16 0.25 -8.0E-4 -0.03 -0.8412 -0.7246 3122979 ChemDiv3_009138 CCOC(=O)c1ccc2ncc3c(nn(c4ccccc4)c3c2c1)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P09 compound treatment 0.256 0.0219 0.69 0.252 0.0012 0.04 0.5166 0.7506 3030100 ChemDiv3_009139 Cc1n[nH]c(C)c1S(=O)(=O)N2CCC3(CC2)OCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P10 compound treatment 0.201 -0.0331 -1.04 0.213 -0.0378 -1.38 -1.7053 -0.9901 3122980 ChemDiv3_009140 CSc1ccc(Cn2cccc2C3=NC(CO3)C(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P11 compound treatment 0.257 0.0229 0.72 0.257 0.0062 0.23 0.6675 0.8866 3030101 ChemDiv3_009141 COc1ccc(N(C)S(=O)(=O)c2c(C)noc2C)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P12 compound treatment 0.182 -0.0521 -1.63 0.181 -0.0698 -2.54 -2.9499 -0.977 3122981 ChemDiv3_009142 CCc1ccc(/C=C/C2=CC(C)(C)NC(=S)N2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P13 compound treatment 0.22 -0.0141 -0.44 0.222 -0.0288 -1.05 -1.0529 -0.9257 3030102 ChemDiv3_009143 COc1ccc(cc1)c2nc3ncccn3c2Nc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P14 compound treatment 0.242 0.00794 0.25 0.247 -0.0038 -0.14 0.0779 0.2739 3122982 ChemDiv3_009144 CCC(=O)N1C(C)Cc2cc(ccc12)S(=O)(=O)NC3CCCCC3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P15 compound treatment 0.178 -0.0561 -1.76 0.198 -0.0528 -1.92 -2.6008 -0.999 3122983 ChemDiv3_009145 CS(=O)(=O)Nc1cccc(c1)C2=NN(C(C2)c3ccccc3F)C(=O)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P16 compound treatment 0.228 -0.00606 -0.19 0.236 -0.0148 -0.54 -0.5153 -0.9019 3030103 ChemDiv3_009146 O=C(C1CC1)N2CCc3cc(ccc23)S(=O)(=O)NCCCN4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P17 compound treatment 0.247 0.0129 0.41 0.247 -0.0038 -0.14 0.1886 0.4406 3122984 ChemDiv3_009147 O=C(CSc1nnc(CNC(=O)c2cccs2)o1)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P18 compound treatment 0.259 0.0249 0.78 0.267 0.0162 0.59 0.9693 0.9904 3030104 ChemDiv3_009148 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)N(C)c3ccc(Br)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P19 compound treatment 0.249 0.0149 0.47 0.245 -0.0058 -0.21 0.1814 0.3535 3122985 ChemDiv3_009149 COc1ccc(cc1)N(C)C(=O)c2cn(C3CCCC3)c(=O)c4n(C)c5ccccc5c24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P20 compound treatment 0.204 -0.0301 -0.94 0.211 -0.0398 -1.45 -1.6904 -0.9782 3122986 ChemDiv3_009150 Cc1ccc2cc3cc(oc3nc2c1)C(=O)NCCCN4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P21 compound treatment 0.172 -0.0621 -1.94 0.193 -0.0578 -2.1 -2.8624 -0.9992 3030105 ChemDiv3_009151 O=C(CSc1nc([nH]c1c2ccccc2)c3ccccc3)Nc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P22 compound treatment 0.231 -0.00306 -0.1 0.208 -0.0428 -1.56 -1.1698 -0.7492 3122987 ChemDiv3_009152 CCOC(=O)C(C)(C)Sc1nc2n(ncc2c(=O)[nH]1)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P23 mock treatment 0.241 0.00694 0.22 0.258 0.0072 0.26 0.339 0.9956 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2026 P24 positive control 0.001 -0.233 -7.3 0.0 -0.251 -9.13 -11.6178 -0.9938 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A01 compound treatment 0.196 -0.0704 -2.2 0.209 -0.05 -1.82 -2.8461 -0.9955 3030106 ChemDiv3_009153 Cc1ccc(cc1)n2ncc3c(=O)[nH]c(SCc4ccccc4)nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A02 compound treatment 0.177 -0.0894 -2.8 0.227 -0.032 -1.17 -2.8034 -0.9245 3122988 ChemDiv3_009154 COc1ccc(Nc2cc(C(=O)NC3CCCCC3)c4ccccc4n2)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A03 compound treatment 0.164 -0.102 -3.21 0.202 -0.057 -2.08 -3.7349 -0.9778 3122989 ChemDiv3_009155 CCS(=O)(=O)Nc1ccc(cc1)C2=NN(C(C2)c3ccccc3)S(=O)(=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A04 compound treatment 0.194 -0.0724 -2.27 0.245 -0.014 -0.51 -1.9635 -0.845 3030107 ChemDiv3_009156 Cc1ccccc1Nc2cc(C(=O)NCc3ccccc3)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A05 compound treatment 0.238 -0.0284 -0.89 0.266 0.007 0.25 -0.4486 -0.4849 3122990 ChemDiv3_009157 Cc1ccc(CCNC(=O)c2cccn3c(=O)c4c5CCCCc5sc4nc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A06 compound treatment 0.185 -0.0814 -2.55 0.236 -0.023 -0.84 -2.3945 -0.8925 3030108 ChemDiv3_009158 CCc1ccc(NC(=O)N(Cc2c[nH]c3ccccc23)C(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A07 compound treatment 0.244 -0.0224 -0.7 0.208 -0.051 -1.86 -1.8091 -0.9114 3122991 ChemDiv3_009159 COc1ccc2nc3oc(cc3cc2c1)C(=O)N4CCN(CC4)c5cccc(c5)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A08 compound treatment 0.199 -0.0674 -2.11 0.259 0.0 0.0 -1.4924 -0.7071 3030109 ChemDiv3_009160 CCC(C)N(Cc1cn(CC)c2ccccc12)C(=O)Nc3ccc(Cl)c(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A09 compound treatment 0.153 -0.113 -3.55 0.264 0.005 0.18 -2.3822 -0.67 3122992 ChemDiv3_009161 COc1ccc2cc3cc(oc3nc2c1)C(=O)NCCN(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A10 compound treatment 0.241 -0.0254 -0.8 0.26 0.001 0.04 -0.5367 -0.674 3122993 ChemDiv3_009162 O=C(NC1CCCCCC1)c2cccc(c2)N3CCCC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A11 compound treatment 0.188 -0.0784 -2.45 0.215 -0.044 -1.6 -2.8688 -0.9786 3030110 ChemDiv3_009163 CCc1cccc(NC(=O)c2cc3cc4ccc(OC)cc4nc3o2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A12 compound treatment 0.274 0.0076 0.24 0.275 0.016 0.58 0.5802 0.922 3122994 ChemDiv3_009164 CCOC(=O)N1CCC(CC1)N2CC3(OC4C=C3)C(C4C(=O)Nc5ccc(OCC)cc5)C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A13 compound treatment 0.121 -0.145 -4.55 0.17 -0.089 -3.24 -5.5109 -0.9861 3030111 ChemDiv3_009165 CC(C)c1ccc(cc1)n2cccc2/C=C\3/C(=N)N4C=CSC4=NC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A14 compound treatment 0.207 -0.0594 -1.86 0.233 -0.026 -0.95 -1.9847 -0.9509 3122995 ChemDiv3_009166 CCOC(=O)N1CCC(CC1)c2cc(O)n3nc(cc3n2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A15 compound treatment 0.243 -0.0234 -0.73 0.256 -0.003 -0.11 -0.5954 -0.8036 3122996 ChemDiv3_009167 CCCNC(=O)c1oc(=O)c2ccccc2c1c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A16 compound treatment 0.185 -0.0814 -2.55 0.214 -0.045 -1.64 -2.961 -0.9772 3030112 ChemDiv3_009168 Clc1ccccc1CN2C(Nc3ccc(cc3)S(=O)(=O)N4CCOCC4)c5ccccc5C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A17 compound treatment 0.252 -0.0144 -0.45 0.269 0.01 0.36 -0.0614 -0.1059 3123175 ChemDiv3_009169 COc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)N3CC(C)CC(C)C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A18 compound treatment 0.26 -0.0064 -0.2 0.279 0.02 0.73 0.3732 0.4941 3123176 ChemDiv3_009170 COC(=O)c1cc(NC2N(C(=O)c3ccccc23)c4ccccn4)cc(c1)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A19 compound treatment 0.177 -0.0894 -2.8 0.245 -0.014 -0.51 -2.34 -0.8223 3030113 ChemDiv3_009171 CC(=O)Nc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)NCCN3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A20 compound treatment 0.27 0.0036 0.11 0.259 0.0 0.0 0.0797 0.7071 3123177 ChemDiv3_009172 CCOC(=O)CCc1c(C)nc2n(nc(C)c2c1C)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A21 compound treatment 0.241 -0.0254 -0.8 0.261 0.002 0.07 -0.5109 -0.6397 3123178 ChemDiv3_009173 Fc1ccccc1NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCOCC4)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A22 compound treatment 0.26 -0.0064 -0.2 0.256 -0.003 -0.11 -0.2189 -0.9593 3030114 ChemDiv3_009174 COc1ccc(c2nn(CCC(=O)O)c3nc(C)cc(C)c23)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A23 mock treatment 0.249 -0.0174 -0.54 0.263 0.004 0.15 -0.2823 -0.5005 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 A24 positive control 0.002 -0.264 -8.28 0.001 -0.258 -9.39 -12.4971 -0.998 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B01 compound treatment 0.237 -0.0294 -0.92 0.238 -0.021 -0.76 -1.1917 -0.9957 3030115 ChemDiv3_009175 CC(C)C1N2C(OC1=O)c3ccccc3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B02 compound treatment 0.223 -0.0434 -1.36 0.26 0.001 0.04 -0.9352 -0.6879 3030173 ChemDiv3_009176 O=C(NCc1cccs1)c2cc3c(=O)[nH]c4ccccc4c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B03 compound treatment 0.153 -0.113 -3.55 0.156 -0.103 -3.75 -5.1628 -0.9996 3030174 ChemDiv3_009177 COc1cc2[nH]c(=S)nc(NC3CCCCCC3)c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B04 compound treatment 0.226 -0.0404 -1.27 0.25 -0.009 -0.33 -1.1263 -0.8618 3030175 ChemDiv3_009178 COc1ccc(cc1)n2nc(C(=O)NCc3cc(OC)ccc3OC)c4c5ccccc5n(C)c4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B05 compound treatment 0.213 -0.0534 -1.67 0.236 -0.023 -0.84 -1.7746 -0.9489 3030176 ChemDiv3_009179 O=C(Cn1ncc2c(=O)oc3ccccc3c12)NCC4COc5ccccc5O4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B06 compound treatment 0.247 -0.0194 -0.61 0.269 0.01 0.36 -0.1721 -0.243 3030177 ChemDiv3_009180 CCNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B07 compound treatment 0.238 -0.0284 -0.89 0.231 -0.028 -1.02 -1.3497 -0.9977 3030178 ChemDiv3_009181 O=C(NCc1cccs1)C2CCCN(C2)S(=O)(=O)c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B08 compound treatment 0.223 -0.0434 -1.36 0.243 -0.016 -0.58 -1.3729 -0.9285 3123179 ChemDiv3_009182 COc1ccc(cc1OC)c2nn(C)c3sc(cc23)C(=O)N(CC=C)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B09 compound treatment 0.237 -0.0294 -0.92 0.266 0.007 0.25 -0.4708 -0.4928 3123180 ChemDiv3_009183 CC1CN(CCN1c2ccc(C)cc2)C(=O)CN(c3ccc(C)cc3)S(=O)(=O)c4c(C)n[nH]c4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B10 compound treatment 0.24 -0.0264 -0.83 0.254 -0.005 -0.18 -0.7133 -0.8426 3030179 ChemDiv3_009184 COc1ccc(CNC(=O)C2CCN(CC2)S(=O)(=O)c3c[nH]cn3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B11 compound treatment 0.24 -0.0264 -0.83 0.268 0.009 0.33 -0.3528 -0.3968 3123181 ChemDiv3_009185 CC(=O)N1CCN=C1SCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B12 compound treatment 0.242 -0.0244 -0.76 0.268 0.009 0.33 -0.3085 -0.3711 3030180 ChemDiv3_009186 CN(Cc1ccccc1)C(=O)c2cnc3sccn3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B13 compound treatment 0.177 -0.0894 -2.8 0.219 -0.04 -1.46 -3.0094 -0.9536 3123182 ChemDiv3_009187 Fc1ccccc1CSC2=NCCN2C(=O)C3c4ccccc4Oc5ccccc35 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B14 compound treatment 0.247 -0.0194 -0.61 0.251 -0.008 -0.29 -0.6355 -0.9433 3030181 ChemDiv3_009188 Cn1c(=O)cc(SCC(=O)NC2CCCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B15 compound treatment 0.24 -0.0264 -0.83 0.251 -0.008 -0.29 -0.7905 -0.9019 3123183 ChemDiv3_009189 CCCNS(=O)(=O)c1ccc2N(CCCc2c1)C(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B16 compound treatment 0.234 -0.0324 -1.01 0.248 -0.011 -0.4 -1.0006 -0.9174 3123184 ChemDiv3_009190 CC(CCc1ccccc1)NC(=O)CSc2cc(=O)n(C)c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B17 compound treatment 0.211 -0.0554 -1.73 0.249 -0.01 -0.36 -1.4841 -0.8373 3030182 ChemDiv3_009191 CSc1cccc(c1)N2C(=S)NC3C4CCCC42Oc5ccccc35 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B18 compound treatment 0.199 -0.0674 -2.11 0.26 0.001 0.04 -1.4666 -0.6948 3123185 ChemDiv3_009192 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)NC(CC(C)C)C(=O)Nc3cc(C)ccc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B19 compound treatment 0.248 -0.0184 -0.58 0.27 0.011 0.4 -0.1242 -0.177 3123186 ChemDiv3_009193 CCCN1Cc2cccc(C(=O)N3CCN(CC3)c4ccccc4)c2C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B20 compound treatment 0.214 -0.0524 -1.64 0.246 -0.013 -0.47 -1.495 -0.8754 3030183 ChemDiv3_009194 CN(C)C(CNC(=O)Nc1cccc(Cl)c1)c2cccnc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B21 compound treatment 0.248 -0.0184 -0.58 0.258 -0.001 -0.04 -0.4332 -0.7503 3123187 ChemDiv3_009195 O=C(N1CCN(CC1)C(=O)c2cccc3CN(C4CCCCC4)C(=O)c32)c5ccco5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B22 compound treatment 0.249 -0.0174 -0.54 0.251 -0.008 -0.29 -0.5912 -0.957 3030184 ChemDiv3_009196 Cn1c(=O)n(C)c2nc(CN3CCN(CC3)c4ccccc4)n(Cc5c(F)cccc5Cl)c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B23 mock treatment 0.255 -0.0114 -0.36 0.261 0.002 0.07 -0.2009 -0.5515 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 B24 positive control 0.001 -0.265 -8.31 0.0 -0.259 -9.43 -12.5449 -0.998 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C01 compound treatment 0.254 -0.0124 -0.39 0.249 -0.01 -0.36 -0.532 -0.9995 3123188 ChemDiv3_009197 CCOC(=O)N1CCN(CC1)C(=O)CSc2nc3n(ncc3c(=O)[nH]2)c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C02 compound treatment 0.252 -0.0144 -0.45 0.268 0.009 0.33 -0.0871 -0.1563 3123189 ChemDiv3_009198 CCOC(=O)N1CCN(CC1)C(=O)c2cc(Nc3ccc(OC)cc3OC)nc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C03 compound treatment 0.236 -0.0304 -0.95 0.273 0.014 0.51 -0.3127 -0.2895 3030185 ChemDiv3_009199 CCS(=O)(=O)Nc1cccc(c1)C2=NN(C(C2)c3ccccc3)S(=O)(=O)CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C04 compound treatment 0.243 -0.0234 -0.73 0.273 0.014 0.51 -0.1577 -0.1766 3123190 ChemDiv3_009200 Cc1ccc(Nc2cc(C(=O)NCCCN3CCOCC3)c4ccccc4n2)c(C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C05 compound treatment 0.261 -0.0054 -0.17 0.261 0.002 0.07 -0.0681 -0.3697 3030186 ChemDiv3_009201 CC1CCN(CC1)C(=O)c2cccn3c(=O)c4c5CCCCc5sc4nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C06 compound treatment 0.209 -0.0574 -1.8 0.259 0.0 0.0 -1.271 -0.7071 3123191 ChemDiv3_009202 CCc1ccc(NC(=O)N(Cc2c[nH]c3ccccc23)C4CCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C07 compound treatment 0.214 -0.0524 -1.64 0.224 -0.035 -1.27 -2.0614 -0.9922 3123192 ChemDiv3_009203 COc1ccc2nc3oc(cc3cc2c1)C(=O)N4CCC(CC4)N5CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C08 compound treatment 0.212 -0.0544 -1.7 0.254 -0.005 -0.18 -1.3333 -0.7782 3030187 ChemDiv3_009204 CCOc1ccc(NC(=S)N(Cc2cn(CC)c3ccccc23)C(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C09 compound treatment 0.278 0.0116 0.36 0.283 0.024 0.87 0.8748 0.9244 3123193 ChemDiv3_009205 CCCCN(C)C(=O)c1cc2cc3ccc(OC)cc3nc2o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C10 compound treatment 0.235 -0.0314 -0.98 0.265 0.006 0.22 -0.5408 -0.5369 3030188 ChemDiv3_009206 O=C(NCc1ccco1)c2cccc(c2)N3CCCC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C11 compound treatment 0.234 -0.0324 -1.01 0.277 0.018 0.66 -0.254 -0.2103 3123194 ChemDiv3_009207 COc1ccc2cc3cc(oc3nc2c1)C(=O)NCCN4CCN(CC4)c5ccccc5F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C12 compound treatment 0.252 -0.0144 -0.45 0.281 0.022 0.8 0.2476 0.2693 3123195 ChemDiv3_009208 O=C(NC1CCCCCC1)C2C3OC4(CN(Cc5cccnc5)C(=O)C24)C=C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C13 compound treatment 0.202 -0.0644 -2.02 0.248 -0.011 -0.4 -1.7092 -0.8313 3030189 ChemDiv3_009209 CCc1cccc(c1)n2c(nc3n(ncc3c2=O)c4ccccc4Cl)c5ccco5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C14 compound treatment 0.249 -0.0174 -0.54 0.268 0.009 0.33 -0.1536 -0.2415 3123196 ChemDiv3_009210 CCOC(=O)N1CCC(CC1)N2C(O)c3ccccc3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C15 compound treatment 0.216 -0.0504 -1.58 0.249 -0.01 -0.36 -1.3734 -0.848 3030190 ChemDiv3_009211 CC(C)CN(CC(C)C)C(=O)c1oc(=O)c2ccccc2c1c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C16 compound treatment 0.234 -0.0324 -1.01 0.268 0.009 0.33 -0.4857 -0.4555 3123197 ChemDiv3_009212 CCOC(=O)N1CCC(CC1)/N=C/c2ccc(OC(C)C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C17 compound treatment 0.199 -0.0674 -2.11 0.261 0.002 0.07 -1.4409 -0.6823 3123198 ChemDiv3_009213 CC1CCC(CC1)NC(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C18 compound treatment 0.222 -0.0444 -1.39 0.277 0.018 0.66 -0.5197 -0.3381 3030191 ChemDiv3_009214 O=C1N(C(Nc2ccc3OCCOc3c2)c4ccccc14)c5ccccn5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C19 compound treatment 0.252 -0.0144 -0.45 0.281 0.022 0.8 0.2476 0.2693 3123199 ChemDiv3_009215 CCOC(=O)N1CCN(CC1)C(=O)c2ccc(CNS(=O)(=O)c3ccc(NC(=O)C)cc3)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C20 compound treatment 0.165 -0.101 -3.18 0.236 -0.023 -0.84 -2.8374 -0.8641 3030192 ChemDiv3_009216 Cc1ccccc1N2C(CNc3ccccc3)C(Oc4ccc(Cl)cc4)C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C21 compound treatment 0.237 -0.0294 -0.92 0.265 0.006 0.22 -0.4965 -0.5247 3123200 ChemDiv3_009217 CN(Cc1ccco1)C(=O)c2c[nH]c3ccc(cc3c2=O)S(=O)(=O)Nc4ccccc4F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C22 compound treatment 0.232 -0.0344 -1.08 0.262 0.003 0.11 -0.6844 -0.6322 3030193 ChemDiv3_009218 CC(=O)Nc1cc(C)nn1C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C23 mock treatment 0.267 6.0E-4 0.02 0.268 0.009 0.33 0.245 0.7464 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 C24 positive control 0.001 -0.265 -8.31 0.002 -0.257 -9.36 -12.4934 -0.9982 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D01 compound treatment 0.231 -0.0354 -1.11 0.239 -0.02 -0.73 -1.2988 -0.9792 3030194 ChemDiv3_009219 CNc1ncc(Br)nc1Br 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D02 compound treatment 0.197 -0.0694 -2.17 0.256 -0.003 -0.11 -1.6139 -0.7417 3123201 ChemDiv3_009220 Clc1ccc(CCNC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D03 compound treatment 0.177 -0.0894 -2.8 0.183 -0.076 -2.77 -3.9363 -1.0 3123379 ChemDiv3_009221 COc1ccc(Nc2nc(=S)[nH]c3cc(OC)c(OC)cc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D04 compound treatment 0.219 -0.0474 -1.48 0.263 0.004 0.15 -0.9465 -0.6347 3030195 ChemDiv3_009222 Cc1ccc(cc1)n2nc(C(=O)N3CCCC3)c4c5ccccc5n(C)c4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D05 compound treatment 0.212 -0.0544 -1.7 0.258 -0.001 -0.04 -1.2303 -0.7221 3123380 ChemDiv3_009223 CCc1ccc(NC(=O)Cn2ncc3c(=O)oc4ccccc4c23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D06 compound treatment 0.162 -0.104 -3.27 0.2 -0.059 -2.15 -3.8307 -0.9793 3123381 ChemDiv3_009224 Cc1[nH]c2ccc(C)cc2c1CCN(Cc3ccco3)C(=S)Nc4cccc(C)c4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D07 compound treatment 0.257 -0.0094 -0.29 0.237 -0.022 -0.8 -0.7746 -0.9076 3030196 ChemDiv3_009225 Cc1n[nH]c(C)c1S(=O)(=O)N2CCCC(C2)C(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D08 compound treatment 0.221 -0.0454 -1.42 0.243 -0.016 -0.58 -1.4172 -0.9224 3123382 ChemDiv3_009226 COc1ccc(cc1OC)c2nn(C)c3sc(cc23)C(=O)NCC4(CCCC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D09 compound treatment 0.258 -0.0084 -0.26 0.273 0.014 0.51 0.1745 0.3041 3030197 ChemDiv3_009227 Cc1nn(C)c(C)c1S(=O)(=O)N2CCN(CC2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D10 compound treatment 0.249 -0.0174 -0.54 0.253 -0.006 -0.22 -0.5398 -0.9195 3123383 ChemDiv3_009228 CCOc1ccc(NC(=O)C2CCN(CC2)S(=O)(=O)c3c[nH]cn3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D11 compound treatment 0.238 -0.0284 -0.89 0.265 0.006 0.22 -0.4744 -0.518 3030198 ChemDiv3_009229 O=C(C1CC1)N2CCN=C2SCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D12 compound treatment 0.239 -0.0274 -0.86 0.244 -0.015 -0.55 -0.9929 -0.9762 3123384 ChemDiv3_009230 CCN(C(=O)c1cnc2sccn2c1=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D13 compound treatment 0.251 -0.0154 -0.48 0.269 0.01 0.36 -0.0835 -0.1382 3030199 ChemDiv3_009231 CC1CCN(CC1)C(c2sc3nc(C)nn3c2O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D14 compound treatment 0.254 -0.0124 -0.39 0.263 0.004 0.15 -0.1716 -0.4137 3123385 ChemDiv3_009232 CN(C1CCCCC1)C(=O)CSc2cc(=O)n(C)c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D15 compound treatment 0.233 -0.0334 -1.05 0.248 -0.011 -0.4 -1.0228 -0.9132 3123386 ChemDiv3_009233 CCC(=O)N1CCCc2cc(ccc12)S(=O)(=O)N3CCN(CC3)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D16 compound treatment 0.212 -0.0544 -1.7 0.26 0.001 0.04 -1.1788 -0.6918 3030200 ChemDiv3_009234 Cn1c(=O)cc(SCC(=O)NCCCN2CCN(CC2)c3ccccc3F)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D17 compound treatment 0.214 -0.0524 -1.64 0.269 0.01 0.36 -0.9028 -0.5371 3123387 ChemDiv3_009235 COCCN1C(=S)NC2C3CCCC31Oc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D18 compound treatment 0.214 -0.0524 -1.64 0.266 0.007 0.25 -0.98 -0.5902 3123388 ChemDiv3_009236 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)NCCC(=O)Nc3ccc(Br)cc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D19 compound treatment 0.223 -0.0434 -1.36 0.265 0.006 0.22 -0.8065 -0.5859 3030201 ChemDiv3_009237 CCCN1Cc2cccc(C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCCCC4)c2C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D20 compound treatment 0.234 -0.0324 -1.01 0.238 -0.021 -0.76 -1.2581 -0.9903 3123389 ChemDiv3_009238 S=C(NCC(N1CCOCC1)c2cccnc2)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D21 compound treatment 0.238 -0.0284 -0.89 0.267 0.008 0.29 -0.4229 -0.4519 3123390 ChemDiv3_009239 CC(CCc1ccco1)NC(=O)c2cccc3CN(C4CCCCC4)C(=O)c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D22 compound treatment 0.256 -0.0104 -0.33 0.258 -0.001 -0.04 -0.256 -0.7813 3030202 ChemDiv3_009240 Cn1c(=O)n(C)c2nc(CN3CCN(CC3)C(=O)c4ccco4)n(Cc5ccccc5F)c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D23 mock treatment 0.259 -0.0074 -0.23 0.248 -0.011 -0.4 -0.4471 -0.9662 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 D24 positive control -0.001 -0.267 -8.37 -0.001 -0.26 -9.47 -12.615 -0.9981 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E01 compound treatment 0.198 -0.0684 -2.14 0.211 -0.048 -1.75 -2.7504 -0.9949 3123391 ChemDiv3_009241 Cc1ccc(cc1)n2ncc3c(=O)[nH]c(SCC(=O)N4CCCc5ccccc45)nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E02 compound treatment 0.131 -0.135 -4.24 0.192 -0.067 -2.44 -4.7231 -0.9655 3030203 ChemDiv3_009242 COc1ccc(Nc2cc(C(=O)N3CCc4ccccc4C3)c5ccccc5n2)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E03 compound treatment 0.233 -0.0334 -1.05 0.267 0.008 0.29 -0.5336 -0.4915 3123392 ChemDiv3_009243 OC(=O)c1cccn2c(=O)c3c4CCCCc4sc3nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E04 compound treatment 0.207 -0.0594 -1.86 0.258 -0.001 -0.04 -1.341 -0.7208 3123393 ChemDiv3_009244 Cc1ccc(Nc2cc(C(=O)NCCC3=CCCCC3)c4ccccc4n2)c(C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E05 compound treatment 0.207 -0.0594 -1.86 0.25 -0.009 -0.33 -1.547 -0.8191 3030204 ChemDiv3_009245 CC1CCCCN1CCNC(=O)c2cccn3c(=O)c4c5CCCCc5sc4nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E06 compound treatment 0.179 -0.0874 -2.74 0.235 -0.024 -0.87 -2.5531 -0.8887 3123394 ChemDiv3_009246 CCOc1ccccc1NC(=S)N(Cc2c[nH]c3ccccc23)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E07 compound treatment 0.267 6.0E-4 0.02 0.241 -0.018 -0.66 -0.4502 -0.6866 3123395 ChemDiv3_009247 CCOC(=O)N1CCC(CC1)NC(=O)c2cc3cc4cc(OC)ccc4nc3o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E08 compound treatment 0.173 -0.0934 -2.92 0.262 0.003 0.11 -1.9908 -0.6802 3030205 ChemDiv3_009248 CCC(C)N(Cc1cn(CC)c2ccccc12)C(=S)Nc3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E09 compound treatment 0.269 0.0026 0.08 0.228 -0.031 -1.13 -0.7406 -0.6544 3123396 ChemDiv3_009249 COc1ccc2cc3cc(oc3nc2c1)C(=O)N4CCC5(CC4)OCCO5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E10 compound treatment 0.239 -0.0274 -0.86 0.262 0.003 0.11 -0.5295 -0.6121 3030206 ChemDiv3_009250 COC(CNC(=O)c1cccc(c1)N2CCCC2=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E11 compound treatment 0.173 -0.0934 -2.92 0.236 -0.023 -0.84 -2.6602 -0.8744 3030264 ChemDiv3_009251 Clc1ccc2cc3cc(oc3nc2c1)C(=O)NCCC4=CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E12 compound treatment 0.224 -0.0424 -1.33 0.277 0.018 0.66 -0.4754 -0.3211 3030265 ChemDiv3_009252 CCOC(=O)CN1CC2(OC3C=C2)C(C3C(=O)NCc4ccc(OC)cc4)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E13 compound treatment 0.235 -0.0314 -0.98 0.262 0.003 0.11 -0.618 -0.6247 3030266 ChemDiv3_009253 COc1cccc(c1)n2c(C)nc3n(ncc3c2=O)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E14 compound treatment 0.227 -0.0394 -1.23 0.259 0.0 0.0 -0.8724 -0.7071 1033635 ChemDiv3_009254 Clc1ccc(cc1)N2C(=O)CCC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E15 compound treatment 0.24 -0.0264 -0.83 0.26 0.001 0.04 -0.5588 -0.6753 3030267 ChemDiv3_009255 CCCCN(C)C(=O)c1oc(=O)c2ccccc2c1c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E16 compound treatment 0.177 -0.0894 -2.8 0.187 -0.072 -2.62 -3.8333 -0.9995 3030268 ChemDiv3_009256 CCOc1ccc(NC(=O)/C=C/C(=O)NCc2ccc(OC)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E17 compound treatment 0.178 -0.0884 -2.77 0.242 -0.017 -0.62 -2.3951 -0.8444 3030269 ChemDiv3_009257 Cc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)NCCN3CCN(CC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E18 compound treatment 0.222 -0.0444 -1.39 0.264 0.005 0.18 -0.8544 -0.6093 3123397 ChemDiv3_009258 CCOc1ccc(/N=C/C=N/c2ccc(OCC)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E19 compound treatment 0.207 -0.0594 -1.86 0.268 0.009 0.33 -1.0835 -0.5737 3123398 ChemDiv3_009259 COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)Cc4ccccc4)c(=O)c3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E20 compound treatment 0.226 -0.0404 -1.27 0.255 -0.004 -0.15 -0.9975 -0.7833 1463342 ChemDiv3_009260 Cc1cc(C)c2c(=O)n([nH]c2n1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E21 compound treatment 0.172 -0.0944 -2.96 0.238 -0.021 -0.76 -2.6309 -0.8617 3123399 ChemDiv3_009261 Cc1ccc(CNC(=O)c2c[nH]c3ccc(cc3c2=O)S(=O)(=O)Nc4ccc(C)cc4C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E22 compound treatment 0.245 -0.0214 -0.67 0.18 -0.079 -2.88 -2.5078 -0.8491 3030270 ChemDiv3_009262 CCOC(=O)Cc1nc(OCC(=O)c2ccc(F)cc2)cs1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E23 mock treatment 0.264 -0.0024 -0.08 0.126 -0.133 -4.84 -3.4775 -0.718 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 E24 positive control 0.003 -0.263 -8.25 0.0 -0.259 -9.43 -12.5007 -0.9978 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F01 compound treatment 0.168 -0.0984 -3.08 0.224 -0.035 -1.27 -3.0799 -0.9237 3123400 ChemDiv3_009263 CCOc1ccc(cc1)N2C(Nc3ccccc3OC)c4ccccc4C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F02 compound treatment 0.194 -0.0724 -2.27 0.255 -0.004 -0.15 -1.7061 -0.751 3030271 ChemDiv3_009264 O=C(NCC1(CCCC1)c2ccccc2)c3cc4c(=O)[nH]c5ccccc5c4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F03 compound treatment 0.232 -0.0344 -1.08 0.185 -0.074 -2.69 -2.667 -0.9191 3123401 ChemDiv3_009265 CCOc1ccc(NC(=O)c2ccc(cc2)N3C(=O)NC4CC3(C)Oc5ccccc45)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F04 compound treatment 0.225 -0.0414 -1.3 0.205 -0.054 -1.97 -2.307 -0.9796 3123402 ChemDiv3_009266 CCc1ccc(NC(=O)c2nn(c3ccc(C)cc3)c(=O)c4n(C)c5ccccc5c24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F05 compound treatment 0.229 -0.0374 -1.17 0.262 0.003 0.11 -0.7509 -0.6384 3030272 ChemDiv3_009267 O=C(Cn1ncc2c(=O)oc3ccccc3c12)N4CCN(CC4)C5CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F06 compound treatment 0.191 -0.0754 -2.36 0.275 0.016 0.58 -1.2576 -0.5171 3123403 ChemDiv3_009268 CC(C)CC(NS(=O)(=O)c1ccc2N(CCc2c1)C(=O)C)C(=O)NCc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F07 compound treatment 0.211 -0.0554 -1.73 0.236 -0.023 -0.84 -1.8188 -0.9442 3030273 ChemDiv3_009269 Cc1nn(C)c(C)c1S(=O)(=O)N2CCC(CC2)C(=O)NC3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F08 compound treatment 0.229 -0.0374 -1.17 0.201 -0.058 -2.11 -2.3214 -0.9613 3123404 ChemDiv3_009270 FC(F)(F)c1cc(NS(=O)(=O)c2c[nH]cn2)ccc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F09 compound treatment 0.235 -0.0314 -0.98 0.233 -0.026 -0.95 -1.3647 -0.9998 3030274 ChemDiv3_009271 CCC(=O)N1CCN=C1SC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F10 compound treatment 0.245 -0.0214 -0.67 0.247 -0.012 -0.44 -0.7828 -0.9785 3123405 ChemDiv3_009272 O=C(C1CCN(CC1)S(=O)(=O)c2c[nH]cn2)N(CCc3ccccc3)Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F11 compound treatment 0.211 -0.0554 -1.73 0.268 0.009 0.33 -0.995 -0.5636 3030275 ChemDiv3_009273 O=C(N1CCN=C1SCc2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F12 compound treatment 0.213 -0.0534 -1.67 0.246 -0.013 -0.47 -1.5171 -0.873 3120339 ChemDiv3_009274 Cc1cccc(NC(=O)c2cnc3sccn3c2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F13 compound treatment 0.203 -0.0634 -1.99 0.253 -0.006 -0.22 -1.5583 -0.7802 3030276 ChemDiv3_009275 CC1CCN(CCNC(=O)C2CCCN(C2)S(=O)(=O)c3cccc4nsnc34)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F14 compound treatment 0.237 -0.0294 -0.92 0.252 -0.007 -0.25 -0.8312 -0.8701 3120340 ChemDiv3_009276 Cn1c(=O)cc(SCC(=O)N2CCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F15 compound treatment 0.221 -0.0454 -1.42 0.174 -0.085 -3.09 -3.1937 -0.9377 3120341 ChemDiv3_009277 COc1ccc(CCNC(=O)CSc2nc3cc(OC)c(OC)cc3c4nc(C)nn24)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F16 compound treatment 0.22 -0.0464 -1.45 0.249 -0.01 -0.36 -1.2849 -0.8578 3030277 ChemDiv3_009278 Cn1c(=O)cc(SCC(=O)Nc2cccnc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F17 compound treatment 0.212 -0.0544 -1.7 0.261 0.002 0.07 -1.153 -0.6763 3120342 ChemDiv3_009279 CCN1C(=S)NC2C3CCCC31Oc4ccc(C)cc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F18 compound treatment 0.224 -0.0424 -1.33 0.272 0.013 0.47 -0.6041 -0.4286 3120343 ChemDiv3_009280 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)NCCC(=O)Nc3ccc(OC(F)(F)F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F19 compound treatment 0.239 -0.0274 -0.86 0.273 0.014 0.51 -0.2462 -0.2467 3030278 ChemDiv3_009281 COCCN1Cc2cccc(C(=O)NC3CCCC3)c2C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F20 compound treatment 0.215 -0.0514 -1.61 0.209 -0.05 -1.82 -2.4254 -0.9981 3120344 ChemDiv3_009282 S=C(NCCc1ccccc1)NCC(N2CCOCC2)c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F21 compound treatment 0.255 -0.0114 -0.36 0.193 -0.066 -2.4 -1.9517 -0.8033 3030279 ChemDiv3_009283 COc1ccc(CNC(=O)c2cccc3CN(C(=O)c32)c4ccc(OC)cc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F22 compound treatment 0.24 -0.0264 -0.83 0.247 -0.012 -0.44 -0.8935 -0.9556 3120345 ChemDiv3_009284 CC1CC(C)CN(Cc2nc3n(C)c(=O)n(C)c(=O)c3n2CC(=O)N)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F23 mock treatment 0.268 0.0016 0.05 0.258 -0.001 -0.04 0.0097 0.1563 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 F24 positive control 0.002 -0.264 -8.28 0.001 -0.258 -9.39 -12.4971 -0.998 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G01 compound treatment 0.21 -0.0564 -1.77 0.073 -0.186 -6.77 -6.0377 -0.8627 3030280 ChemDiv3_009285 Cc1ccc(cc1)n2ncc3c(=O)[nH]c(SCC(=O)Nc4ccccc4C(F)(F)F)nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G02 compound treatment 0.19 -0.0764 -2.39 0.146 -0.113 -4.11 -4.601 -0.9667 3120346 ChemDiv3_009286 CCc1ccccc1Nc2cc(C(=O)NCc3cccnc3)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G03 compound treatment 0.221 -0.0454 -1.42 0.224 -0.035 -1.27 -1.9064 -0.9985 3120347 ChemDiv3_009287 CN(Cc1ccccc1)C(=O)c2cccn3c(=O)c4c5CCCCc5sc4nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G04 compound treatment 0.179 -0.0874 -2.74 0.25 -0.009 -0.33 -2.1669 -0.7862 3030281 ChemDiv3_009288 Cc1cc(C)cc(Nc2cc(C(=O)NC3CCCC3)c4ccccc4n2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G05 compound treatment 0.171 -0.0954 -2.99 0.264 0.005 0.18 -1.9836 -0.6628 3120348 ChemDiv3_009289 COc1ccc(Cl)cc1NC(=O)c2nnn(CC(=O)Nc3c(C)cccc3C)c2N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G06 compound treatment 0.164 -0.102 -3.21 0.241 -0.018 -0.66 -2.7308 -0.8344 3120349 ChemDiv3_009290 CC(C)N(Cc1c[nH]c2ccccc12)C(=S)Nc3ccc(C)c(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G07 compound treatment 0.256 -0.0104 -0.33 0.192 -0.067 -2.44 -1.9553 -0.7945 3030282 ChemDiv3_009291 COc1ccc2nc3oc(cc3cc2c1)C(=O)NC4CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G08 compound treatment 0.247 -0.0194 -0.61 0.228 -0.031 -1.13 -1.2277 -0.9578 3120350 ChemDiv3_009292 O=C(NCc1ccccn1)c2ccc(cc2)N3CCCC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G09 compound treatment 0.275 0.0086 0.27 0.288 0.029 1.06 0.9371 0.8599 3030283 ChemDiv3_009293 CCOC(=O)C1CCCN(C1)C(=O)c2cc3cc4ccc(OC)cc4nc3o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G10 compound treatment 0.242 -0.0244 -0.76 0.264 0.005 0.18 -0.4115 -0.5239 3120351 ChemDiv3_009294 O=C(NCCc1ccccc1)c2cccc(c2)N3CCCC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G11 compound treatment 0.208 -0.0584 -1.83 0.264 0.005 0.18 -1.1644 -0.6336 3120352 ChemDiv3_009295 Clc1cccc(NC(=O)c2cc3cc4ccc(Cl)cc4nc3o2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G12 compound treatment 0.255 -0.0114 -0.36 0.282 0.023 0.84 0.3398 0.3732 3030284 ChemDiv3_009296 CCOC(=O)CN1CC2(OC3C=C2)C(C3C(=O)Nc4ccc(CC)cc4)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G13 compound treatment 0.178 -0.0884 -2.77 0.25 -0.009 -0.33 -2.1891 -0.7853 3120353 ChemDiv3_009297 Cc1ccc(cc1)n2ncc3c(=O)n(c4ccc(F)c(Cl)c4)c(nc23)c5ccco5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G14 compound treatment 0.148 -0.118 -3.71 0.172 -0.087 -3.17 -4.8616 -0.9969 3120354 ChemDiv3_009298 Oc1cc(nn1c2ccccc2)C3CCN(CC3)C(=S)Nc4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G15 compound treatment 0.187 -0.0794 -2.49 0.244 -0.015 -0.55 -2.1443 -0.8424 3030285 ChemDiv3_009299 CCN(Cc1ccccc1)C(=O)c2oc(=O)c3ccccc3c2c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G16 compound treatment 0.228 -0.0384 -1.2 0.255 -0.004 -0.15 -0.9532 -0.787 3120355 ChemDiv3_009300 S=C(N1CCOCC1)/C(=C/N2CCOCC2)/c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G17 compound treatment 0.244 -0.0224 -0.7 0.276 0.017 0.62 -0.0583 -0.0623 3030286 ChemDiv3_009301 O=C(N1CCN(CC1)c2ccccn2)c3ccc(CNS(=O)(=O)c4ccccc4)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G18 compound treatment 0.206 -0.0604 -1.89 0.261 0.002 0.07 -1.2859 -0.6794 3120356 ChemDiv3_009302 CCOc1ccc(/N=C/C2C(Oc3ccc(Cl)cc3)C(=O)N2c4ccc(OCC)cc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G19 compound treatment 0.171 -0.0954 -2.99 0.261 0.002 0.07 -2.0609 -0.6897 3120357 ChemDiv3_009303 CCc1ccccc1NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G20 compound treatment 0.196 -0.0704 -2.2 0.12 -0.139 -5.06 -5.1376 -0.9306 1876301 ChemDiv3_009304 Nc1sc2CCCCc2c1C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G21 compound treatment 0.18 -0.0864 -2.71 0.207 -0.052 -1.89 -3.2519 -0.9848 3120358 ChemDiv3_009305 Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCC4=CCCCC4)c(=O)c3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G22 compound treatment 0.254 -0.0124 -0.39 0.264 0.005 0.18 -0.1458 -0.34 3030287 ChemDiv3_009306 COc1ccccc1c2cc(N)n(CCC#N)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G23 mock treatment 0.272 0.0056 0.18 0.269 0.01 0.36 0.3815 0.9439 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 G24 positive control 0.003 -0.263 -8.25 0.003 -0.256 -9.32 -12.4234 -0.9981 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H01 compound treatment 0.205 -0.0614 -1.92 0.227 -0.032 -1.17 -2.1834 -0.9712 3030288 ChemDiv3_009307 CCc1ccc(NC2N(C(=O)c3ccccc23)c4ccccc4C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H02 compound treatment 0.225 -0.0414 -1.3 0.262 0.003 0.11 -0.8394 -0.6452 3120359 ChemDiv3_009308 O=C(Nc1cccnc1)c2cc3c(=O)[nH]c4ccccc4c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H03 compound treatment 0.252 -0.0144 -0.45 0.264 0.005 0.18 -0.1901 -0.3909 3120360 ChemDiv3_009309 CC1(CC2NC(=O)N1c3ccc(cc3)C(=O)NCc4ccccc4)Oc5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H04 compound treatment 0.192 -0.0744 -2.33 0.236 -0.023 -0.84 -2.2395 -0.9046 3030289 ChemDiv3_009310 Cc1ccc(cc1)n2nc(C(=O)NCCc3ccc(Cl)cc3)c4c5ccccc5n(C)c4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H05 compound treatment 0.207 -0.0594 -1.86 0.266 0.007 0.25 -1.135 -0.6046 3120361 ChemDiv3_009311 CN(C(=O)Cn1ncc2c(=O)oc3ccccc3c12)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H06 compound treatment 0.231 -0.0354 -1.11 0.259 0.0 0.0 -0.7838 -0.7071 3030290 ChemDiv3_009312 CC(=O)N1CCc2cc(ccc12)S(=O)(=O)NCCC(=O)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H07 compound treatment 0.262 -0.0044 -0.14 0.108 -0.151 -5.5 -3.9852 -0.7246 3120362 ChemDiv3_009313 Cc1nn(C)c(C)c1S(=O)(=O)N2CCC(CC2)C(=O)NCc3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H08 compound treatment 0.232 -0.0344 -1.08 0.282 0.023 0.84 -0.1695 -0.1242 3030291 ChemDiv3_009314 CC1CCN(CC1)S(=O)(=O)c2c[nH]cn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H09 compound treatment 0.233 -0.0334 -1.05 0.276 0.017 0.62 -0.3019 -0.2484 3120363 ChemDiv3_009315 CSC1=NCCN1C(=O)C2CCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H10 compound treatment 0.206 -0.0604 -1.89 0.256 -0.003 -0.11 -1.4146 -0.7467 3030292 ChemDiv3_009316 C(CSc1nnc2sc3ccccc3n12)Oc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H11 compound treatment 0.22 -0.0464 -1.45 0.27 0.011 0.4 -0.7442 -0.4938 3120364 ChemDiv3_009317 CC(Oc1ccccc1)C(=O)N2CCN=C2SCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H12 compound treatment 0.212 -0.0544 -1.7 0.252 -0.007 -0.25 -1.3848 -0.804 3120365 ChemDiv3_009318 CCc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H13 compound treatment 0.206 -0.0604 -1.89 0.171 -0.088 -3.2 -3.6031 -0.9684 3030293 ChemDiv3_009319 CCC(=O)N1CCCc2cc(ccc12)S(=O)(=O)CCC(=O)Nc3ccc(CC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H14 compound treatment 0.232 -0.0344 -1.08 0.235 -0.024 -0.87 -1.3796 -0.9946 3120366 ChemDiv3_009320 Cn1c(=O)cc(SCC(=O)N2CCN(CC2)c3cccc(Cl)c3)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H15 compound treatment 0.263 -0.0034 -0.11 0.25 -0.009 -0.33 -0.307 -0.891 3120538 ChemDiv3_009321 CCC(Sc1nc2cc(OC)c(OC)cc2c3nc(C)nn13)C(=O)NCc4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H16 compound treatment 0.198 -0.0684 -2.14 0.248 -0.011 -0.4 -1.7977 -0.825 3030294 ChemDiv3_009322 CCN1CCCC1CNC(=O)CSc2cc(=O)n(C)c3cc(Cl)ccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H17 compound treatment 0.232 -0.0344 -1.08 0.267 0.008 0.29 -0.5557 -0.498 3120539 ChemDiv3_009323 Fc1cccc(NC(=O)c2cccc3CN(Cc4cccnc4)C(=O)c32)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H18 compound treatment 0.227 -0.0394 -1.23 0.278 0.019 0.69 -0.3832 -0.2709 3120540 ChemDiv3_009324 O=C(CCNS(=O)(=O)c1ccc2NC(=O)CCc2c1)NC3CCCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H19 compound treatment 0.202 -0.0644 -2.02 0.183 -0.076 -2.77 -3.3827 -0.9879 3030295 ChemDiv3_009325 CCc1ccc(NC(=O)c2cccc3CN(CCOC)C(=O)c32)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H20 compound treatment 0.261 -0.0054 -0.17 0.262 0.003 0.11 -0.0423 -0.2103 3030332 ChemDiv3_009326 COc1cc(cc(OC)c1OC)C(=O)NCC(N2CCOCC2)c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H21 compound treatment 0.264 -0.0024 -0.08 0.259 0.0 0.0 -0.0531 -0.7071 3030333 ChemDiv3_009327 COC(CNC(=O)c1cccc2CN(C(=O)c21)c3ccc(OC)cc3)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H22 compound treatment 0.258 -0.0084 -0.26 0.262 0.003 0.11 -0.1088 -0.3818 3030334 ChemDiv3_009328 CC1CCCN(Cc2nc3n(C)c(=O)n(C)c(=O)c3n2CCc4ccccc4)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H23 mock treatment 0.258 -0.0084 -0.26 0.268 0.009 0.33 0.0457 0.1088 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 H24 positive control -0.002 -0.268 -8.4 0.002 -0.257 -9.36 -12.5599 -0.9986 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I01 compound treatment 0.225 -0.0414 -1.3 0.24 -0.019 -0.69 -1.4059 -0.9567 3030335 ChemDiv3_009329 COc1ccc(CCNC(=O)CSc2nc3n(ncc3c(=O)[nH]2)c4ccc(C)cc4)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I02 compound treatment 0.146 -0.12 -3.77 0.211 -0.048 -1.75 -3.9018 -0.9389 3030336 ChemDiv3_009330 CCc1ccccc1Nc2cc(C(=O)NCC3COc4ccccc4O3)c5ccccc5n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I03 compound treatment 0.243 -0.0234 -0.73 0.268 0.009 0.33 -0.2864 -0.3568 3120541 ChemDiv3_009331 COc1ccc(CNC(=O)c2cccn3c(=O)c4c5CCCCc5sc4nc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I04 compound treatment 0.204 -0.0624 -1.95 0.266 0.007 0.25 -1.2014 -0.6097 3030337 ChemDiv3_009332 CCC(C)NC(=O)c1cc(Nc2ccc(cc2)C(C)C)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I05 compound treatment 0.189 -0.0774 -2.42 0.254 -0.005 -0.18 -1.8425 -0.7581 3120542 ChemDiv3_009333 CCc1ccccc1NC(=O)Cn2nnc(C(=O)NCc3ccccc3)c2N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I06 compound treatment 0.183 -0.0834 -2.61 0.152 -0.107 -3.9 -4.6016 -0.9811 3120543 ChemDiv3_009334 CCC(C)N(Cc1c[nH]c2ccccc12)C(=S)Nc3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I07 compound treatment 0.192 -0.0744 -2.33 0.213 -0.046 -1.67 -2.8317 -0.9869 3030338 ChemDiv3_009335 COc1ccc2cc3cc(oc3nc2c1)C(=O)Nc4ccc(Oc5ccccc5)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I08 compound treatment 0.231 -0.0354 -1.11 0.271 0.012 0.44 -0.4749 -0.3985 3120544 ChemDiv3_009336 CC(C)NC(=O)c1ccc(cc1)N2CCCC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I09 compound treatment 0.179 -0.0874 -2.74 0.244 -0.015 -0.55 -2.3214 -0.8318 3030339 ChemDiv3_009337 COc1ccc2cc3cc(oc3nc2c1)C(=O)NCCCN4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I10 compound treatment 0.161 -0.105 -3.3 0.227 -0.032 -1.17 -3.1577 -0.9022 3120545 ChemDiv3_009338 Clc1ccc(cc1)N2C(c3cccs3)c4c(n[nH]c4C2=O)c5ccc(Br)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I11 compound treatment 0.216 -0.0504 -1.58 0.278 0.019 0.69 -0.6268 -0.3637 3030340 ChemDiv3_009339 CC(C)NC(=O)c1cc2cc3ccc(Cl)cc3nc2o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I12 compound treatment 0.187 -0.0794 -2.49 0.224 -0.035 -1.27 -2.6592 -0.9518 3120546 ChemDiv3_009340 CC(C)c1ccc(NC(=O)C2C3OC4(CN(Cc5cccnc5)C(=O)C24)C=C3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I13 compound treatment 0.204 -0.0624 -1.95 0.274 0.015 0.55 -0.9955 -0.4906 3120547 ChemDiv3_009341 Cc1cccc(CCNC(=O)C2CCN(CC2)S(=O)(=O)c3cccc4cccnc34)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I14 compound treatment 0.248 -0.0184 -0.58 0.258 -0.001 -0.04 -0.4332 -0.7503 3030341 ChemDiv3_009342 CCOC(=O)N1CCC(CC1)NC(=O)c2cc(ccc2CO)C(=O)NCc3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I15 compound treatment 0.195 -0.0714 -2.24 0.246 -0.013 -0.47 -1.9157 -0.8382 3120548 ChemDiv3_009343 Cc1ccc(cc1)c2c(oc(=O)c3ccccc23)C(=O)NCCc4cccc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I16 compound treatment 0.222 -0.0444 -1.39 0.253 -0.006 -0.22 -1.1376 -0.8083 3030342 ChemDiv3_009344 Cc1c(cnc2cc(nn12)c3ccccc3)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I17 compound treatment 0.189 -0.0774 -2.42 0.25 -0.009 -0.33 -1.9455 -0.7955 3120549 ChemDiv3_009345 Brc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I18 compound treatment 0.207 -0.0594 -1.86 0.24 -0.019 -0.69 -1.8044 -0.9093 3030343 ChemDiv3_009346 O=C1N(C(Nc2ccccc2)c3ccccc13)c4cccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I19 compound treatment 0.159 -0.107 -3.36 0.234 -0.025 -0.91 -3.0217 -0.8673 3120550 ChemDiv3_009347 CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC)c(=O)c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I20 compound treatment 0.156 -0.11 -3.46 0.201 -0.058 -2.11 -3.9378 -0.972 3120551 ChemDiv3_009348 Cc1ccccc1N2C(CNCCc3ccccc3)C(Oc4ccc(Cl)cc4)C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I21 compound treatment 0.241 -0.0254 -0.8 0.261 0.002 0.07 -0.5109 -0.6397 3030344 ChemDiv3_009349 CCN(CC)C(=O)c1c[nH]c2ccc(cc2c1=O)S(=O)(=O)Nc3cc(C)cc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I22 compound treatment 0.249 -0.0174 -0.54 0.256 -0.003 -0.11 -0.4625 -0.8323 3120552 ChemDiv3_009350 COc1ccccc1c2nn(CCC#N)c3nc(cc(C4CC4)c23)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I23 mock treatment 0.17 -0.0964 -3.02 0.265 0.006 0.22 -1.98 -0.6542 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 I24 positive control 0.002 -0.264 -8.28 -0.001 -0.26 -9.47 -12.5485 -0.9978 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J01 compound treatment 0.183 -0.0834 -2.61 0.239 -0.02 -0.73 -2.3616 -0.8711 3030345 ChemDiv3_009351 O=C(NCc1ccccc1)c2cccc3CN(C4CCCCC4)C(=O)c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J02 compound treatment 0.231 -0.0354 -1.11 0.264 0.005 0.18 -0.6551 -0.5832 3120553 ChemDiv3_009352 COc1ccc(cc1)n2nc(C(=O)NC3CCCC(C)C3C)c4c5ccccc5n(C)c4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J03 compound treatment 0.222 -0.0444 -1.39 0.259 0.0 0.0 -0.9831 -0.7071 3120554 ChemDiv3_009353 O=C(Cn1ncc2c(=O)oc3ccccc3c12)Nc4nc5ccccc5s4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J04 compound treatment 0.205 -0.0614 -1.92 0.28 0.021 0.76 -0.8188 -0.3957 3030346 ChemDiv3_009354 CCOC(=O)N1CCC(CC1)NC(=O)c2nn(c3ccc(C)cc3)c(=O)c4n(C)c5ccccc5c24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J05 compound treatment 0.21 -0.0564 -1.77 0.225 -0.034 -1.24 -2.1242 -0.9849 3120555 ChemDiv3_009355 Fc1ccccc1N2CCN(CCCNC(=O)Cn3ncc4c(=O)oc5ccccc5c34)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J06 compound treatment 0.263 -0.0034 -0.11 0.21 -0.049 -1.78 -1.3369 -0.748 3120556 ChemDiv3_009356 COc1cccc(c1)c2nn(C)c3sc(cc23)C(=O)N4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J07 compound treatment 0.264 -0.0024 -0.08 0.231 -0.028 -1.02 -0.7741 -0.7572 3030347 ChemDiv3_009357 Cc1nn(C)c(C)c1S(=O)(=O)N2CCC(CC2)C(=O)Nc3ccc(C)cc3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J08 compound treatment 0.229 -0.0374 -1.17 0.28 0.021 0.76 -0.2874 -0.2055 3120557 ChemDiv3_009358 CC1Cc2ccccc2N1S(=O)(=O)c3c[nH]cn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J09 compound treatment 0.252 -0.0144 -0.45 0.28 0.021 0.76 0.2218 0.2499 3030348 ChemDiv3_009359 CSC1=NCCN1C(=O)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J10 compound treatment 0.208 -0.0584 -1.83 0.258 -0.001 -0.04 -1.3188 -0.721 3120558 ChemDiv3_009360 CCSc1nnc2[nH]c3ccccc3n12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J11 compound treatment 0.194 -0.0724 -2.27 0.239 -0.02 -0.73 -2.118 -0.8895 3030349 ChemDiv3_009361 O=C(Cc1ccccc1)N2CCN=C2SCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J12 compound treatment 0.238 -0.0284 -0.89 0.231 -0.028 -1.02 -1.3497 -0.9977 3120559 ChemDiv3_009362 COc1ccc(CNC(=O)c2cnc3scc(C)n3c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J13 compound treatment 0.232 -0.0344 -1.08 0.27 0.011 0.4 -0.4785 -0.4163 3030350 ChemDiv3_009363 CC(=O)N1CCCc2cc(ccc12)S(=O)(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J14 compound treatment 0.238 -0.0284 -0.89 0.258 -0.001 -0.04 -0.6546 -0.7354 3120560 ChemDiv3_009364 Cn1c(=O)cc(SCC(=O)NCC2CCCO2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J15 compound treatment 0.273 0.0066 0.21 0.256 -0.003 -0.11 0.0689 0.2947 3120561 ChemDiv3_009365 COc1cc2nc(SCC(=O)N(C)C3CCCCC3)n4nc(C)nc4c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J16 compound treatment 0.233 -0.0334 -1.05 0.256 -0.003 -0.11 -0.8168 -0.7767 3030351 ChemDiv3_009366 Cn1c(=O)cc(SCC(=O)NCCN2CCOCC2)c3ccc(Cl)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J17 compound treatment 0.214 -0.0524 -1.64 0.272 0.013 0.47 -0.8255 -0.4834 3120562 ChemDiv3_009367 O=C(NCc1ccco1)c2cccc3CN(Cc4cccnc4)C(=O)c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J18 compound treatment 0.225 -0.0414 -1.3 0.224 -0.035 -1.27 -1.8178 -1.0 3120563 ChemDiv3_009368 Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)CCNS(=O)(=O)c3ccc4NC(=O)CCc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J19 compound treatment 0.26 -0.0064 -0.2 0.282 0.023 0.84 0.4505 0.5231 3030352 ChemDiv3_009369 COCCN1Cc2cccc(C(=O)NC(C)C3(CC4CC5CC(C4)C3)C5)c2C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J20 compound treatment 0.256 -0.0104 -0.33 0.258 -0.001 -0.04 -0.256 -0.7813 3120564 ChemDiv3_009370 O=C(NCC(N1CCOCC1)c2cccnc2)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J21 compound treatment 0.236 -0.0304 -0.95 0.258 -0.001 -0.04 -0.6989 -0.7336 3030353 ChemDiv3_009371 O=C(N1CCCC1)c2cc3c(=O)[nH]c4ccccc4c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J22 compound treatment 0.167 -0.0994 -3.11 0.218 -0.041 -1.49 -3.2565 -0.9434 3120727 ChemDiv3_009372 OC1=C2C(Sc3ccccc3N=C2c4ccccc14)c5ccccc5F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J23 mock treatment 0.232 -0.0344 -1.08 0.262 0.003 0.11 -0.6844 -0.6322 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 J24 positive control 0.0 -0.266 -8.34 0.0 -0.259 -9.43 -12.5671 -0.9981 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K01 compound treatment 0.208 -0.0584 -1.83 0.226 -0.033 -1.2 -2.1427 -0.9792 3120728 ChemDiv3_009373 Cc1ccc(cc1C)n2ncc3c(=O)[nH]c(SCC=C)nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K02 compound treatment 0.189 -0.0774 -2.42 0.243 -0.016 -0.58 -2.1257 -0.8528 3030354 ChemDiv3_009374 CCc1ccccc1Nc2cc(C(=O)NCCN3CCCCCC3)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K03 compound treatment 0.215 -0.0514 -1.61 0.276 0.017 0.62 -0.7004 -0.4062 3120729 ChemDiv3_009375 CC1CCCCC1NC(=O)c2cccn3c(=O)c4c5CCCCc5sc4nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K04 compound treatment 0.21 -0.0564 -1.77 0.269 0.01 0.36 -0.9913 -0.5498 3120730 ChemDiv3_009376 COc1ccc(CNC(=O)c2cc(Nc3ccccc3OC)nc4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K05 compound treatment 0.177 -0.0894 -2.8 0.147 -0.112 -4.08 -4.8631 -0.9832 3030355 ChemDiv3_009377 COc1ccc2nc3oc(cc3cc2c1)C(=O)NCCC4=CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K06 compound treatment 0.215 -0.0514 -1.61 0.256 -0.003 -0.11 -1.2153 -0.7534 3120731 ChemDiv3_009378 CCOc1ccc(NC(=O)N(Cc2cn(C)c3ccccc23)C4CCCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K07 compound treatment 0.259 -0.0074 -0.23 0.25 -0.009 -0.33 -0.3956 -0.9856 3030356 ChemDiv3_009379 COc1ccc2cc3cc(oc3nc2c1)C(=O)N(C)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K08 compound treatment 0.25 -0.0164 -0.51 0.288 0.029 1.06 0.3835 0.3266 3120732 ChemDiv3_009380 O=C(NCCCN1CCCC1=O)c2ccc(cc2)N3CCCC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K09 compound treatment 0.216 -0.0504 -1.58 0.274 0.015 0.55 -0.7298 -0.437 3120733 ChemDiv3_009381 COc1ccc2cc3cc(oc3nc2c1)C(=O)N(C)c4cccc(c4)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K10 compound treatment 0.177 -0.0894 -2.8 0.213 -0.046 -1.67 -3.1639 -0.9698 3030357 ChemDiv3_009382 Cc1ccc(cc1)c2n[nH]c3C(=O)N(C(c23)c4ccccc4Cl)c5ccc(Cl)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K11 compound treatment 0.169 -0.0974 -3.05 0.23 -0.029 -1.06 -2.9033 -0.8995 3120734 ChemDiv3_009383 CCN1CCN(CCCNC(=O)c2cc3cc4ccc(Cl)cc4nc3o2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K12 compound treatment 0.235 -0.0314 -0.98 0.24 -0.019 -0.69 -1.1845 -0.9852 1500716 ChemDiv3_009384 CCCN1C(=O)c2ccc(cc2C1=O)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K13 compound treatment 0.24 -0.0264 -0.83 0.278 0.019 0.69 -0.0954 -0.0885 3120735 ChemDiv3_009385 CC1CCCCN1C(=O)c2oc(=O)c3ccccc3c2c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K14 compound treatment 0.238 -0.0284 -0.89 0.267 0.008 0.29 -0.4229 -0.4519 3120736 ChemDiv3_009386 CC(C)(C)OC(=O)N1CCC(CC1)c2cc(O)n3ncc(C(=O)Nc4ccc(F)c(Cl)c4)c3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K15 compound treatment 0.251 -0.0154 -0.48 0.267 0.008 0.29 -0.135 -0.2396 1332995 ChemDiv3_009387 Cc1ccc(cc1)c2c(oc(=O)c3ccccc23)C(=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K16 compound treatment 0.209 -0.0574 -1.8 0.257 -0.002 -0.07 -1.3225 -0.7352 3120737 ChemDiv3_009388 COc1ccc(CNC(=O)c2ccc3C(=O)N(Cc4ccco4)C(=O)c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K17 compound treatment 0.213 -0.0534 -1.67 0.229 -0.03 -1.09 -1.9548 -0.9787 3030358 ChemDiv3_009389 Brc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K18 compound treatment 0.228 -0.0384 -1.2 0.269 0.01 0.36 -0.5928 -0.4718 3120738 ChemDiv3_009390 Cc1ccccc1/N=C/C=N/c2ccccc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K19 compound treatment 0.217 -0.0494 -1.55 0.217 -0.042 -1.53 -2.1752 -1.0 3030359 ChemDiv3_009391 CCCN(CCC)C(=O)c1c[nH]c2ccc(cc2c1=O)S(=O)(=O)Nc3ccc(CC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K20 compound treatment 0.254 -0.0124 -0.39 0.271 0.012 0.44 0.0344 0.0588 3120739 ChemDiv3_009392 CCOC(=O)CCc1c(C)nc2ccc(Br)cn2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K21 compound treatment 0.184 -0.0824 -2.58 0.224 -0.035 -1.27 -2.7256 -0.9471 3120740 ChemDiv3_009393 COc1ccc(Nc2cc(C(=O)NCc3ccco3)c4ccccc4n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K22 compound treatment 0.173 -0.0934 -2.92 0.265 0.006 0.22 -1.9136 -0.6525 3030360 ChemDiv3_009394 Brc1cnc(nc1)N2CCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K23 mock treatment 0.279 0.0126 0.39 0.214 -0.045 -1.64 -0.8796 -0.5219 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 K24 positive control 0.004 -0.262 -8.22 0.001 -0.258 -9.39 -12.4528 -0.9978 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L01 compound treatment 0.187 -0.0794 -2.49 0.212 -0.047 -1.71 -2.9682 -0.9834 3120741 ChemDiv3_009395 O=C(NCCc1ccccc1)c2cc(c(s2)N3CCOCC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L02 compound treatment 0.182 -0.0844 -2.64 0.217 -0.042 -1.53 -2.9502 -0.9662 3030361 ChemDiv3_009396 COc1ccc(cc1)n2nc(C(=O)NCC3CCCO3)c4c5ccccc5n(C)c4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L03 compound treatment 0.202 -0.0644 -2.02 0.261 0.002 0.07 -1.3745 -0.6811 3120742 ChemDiv3_009397 Clc1cccc(NC(=O)Cn2ncc3c(=O)oc4ccccc4c23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L04 compound treatment 0.228 -0.0384 -1.2 0.222 -0.037 -1.35 -1.8029 -0.9984 3120743 ChemDiv3_009398 CC(CCc1ccccc1)NC(=O)c2nn(c3ccc(C)cc3)c(=O)c4n(C)c5ccccc5c24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L05 compound treatment 0.219 -0.0474 -1.48 0.212 -0.047 -1.71 -2.2596 -0.9975 3030362 ChemDiv3_009399 Cn1c(cc2c(=O)oc3ccccc3c12)C(=O)Nc4cccc(c4)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L06 compound treatment 0.263 -0.0034 -0.11 0.27 0.011 0.4 0.2079 0.5017 3120744 ChemDiv3_009400 COc1cccc(c1)c2nn(C)c3sc(cc23)C(=O)N4CCCCC4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L07 compound treatment 0.203 -0.0634 -1.99 0.231 -0.028 -1.02 -2.1247 -0.952 3120745 ChemDiv3_009401 Cc1ccc(cc1)N(CC(=O)NCc2cccs2)S(=O)(=O)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L08 compound treatment 0.222 -0.0444 -1.39 0.264 0.005 0.18 -0.8544 -0.6093 3030393 ChemDiv3_009402 Cc1cccc(CCNS(=O)(=O)c2c[nH]cn2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L09 compound treatment 0.227 -0.0394 -1.23 0.283 0.024 0.87 -0.2545 -0.1683 3120746 ChemDiv3_009403 CSC1=NCCN1C(=O)COc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L10 compound treatment 0.187 -0.0794 -2.49 0.205 -0.054 -1.97 -3.1484 -0.9932 3030394 ChemDiv3_009404 CCSc1nnc2n(CC)c3ccccc3n12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L11 compound treatment 0.205 -0.0614 -1.92 0.202 -0.057 -2.08 -2.8271 -0.9993 3120747 ChemDiv3_009405 Fc1cccc(Cl)c1CSC2=NCCN2C(=O)c3ccc(cc3)S(=O)(=O)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L12 compound treatment 0.246 -0.0204 -0.64 0.28 0.021 0.76 0.089 0.0893 3030395 ChemDiv3_009406 CN(C(=O)c1cnc2scc(C)n2c1=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L13 compound treatment 0.258 -0.0084 -0.26 0.276 0.017 0.62 0.2517 0.3742 3120748 ChemDiv3_009407 CCCN(CCC)S(=O)(=O)c1ccc2N(CCCc2c1)C(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L14 compound treatment 0.237 -0.0294 -0.92 0.257 -0.002 -0.07 -0.7025 -0.7607 3120749 ChemDiv3_009408 Cn1c(=O)cc(SCC(=O)NCc2cccnc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L15 compound treatment 0.241 -0.0254 -0.8 0.255 -0.004 -0.15 -0.6654 -0.8229 3030396 ChemDiv3_009409 COc1cc2nc(SCc3ccc(C)cc3)n4nc(nc4c2cc1OC)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L16 compound treatment 0.195 -0.0714 -2.24 0.256 -0.003 -0.11 -1.6582 -0.7408 3120750 ChemDiv3_009410 CCN(CC)C(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L17 compound treatment 0.253 -0.0134 -0.42 0.241 -0.018 -0.66 -0.7601 -0.9768 3120751 ChemDiv3_009411 CCOC(=O)c1ccc(NC(=O)c2cccc3CN(Cc4cccnc4)C(=O)c32)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L18 compound treatment 0.265 -0.0014 -0.04 0.269 0.01 0.36 0.2265 0.6175 3030397 ChemDiv3_009412 COc1ccccc1N2CCN(CC2)C(=O)CCNS(=O)(=O)c3ccc4NC(=O)CCc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L19 compound treatment 0.22 -0.0464 -1.45 0.248 -0.011 -0.4 -1.3106 -0.8696 3120752 ChemDiv3_009413 COCCN1Cc2cccc(C(=O)Nc3ccc4c(C)cc(=O)oc4c3)c2C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L20 compound treatment 0.249 -0.0174 -0.54 0.261 0.002 0.07 -0.3338 -0.6072 3030398 ChemDiv3_009414 O=C(NCC(N1CCOCC1)c2cccnc2)C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L21 compound treatment 0.22 -0.0464 -1.45 0.248 -0.011 -0.4 -1.3106 -0.8696 3120753 ChemDiv3_009415 O=C(NCC1CCCO1)c2cc3c(=O)[nH]c4ccccc4c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L22 compound treatment 0.156 -0.11 -3.46 0.221 -0.038 -1.38 -3.4229 -0.9192 3120754 ChemDiv3_009416 OC1=C2C(Sc3ccccc3N=C2c4ccccc14)c5ccsc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L23 mock treatment 0.273 0.0066 0.21 0.23 -0.029 -1.06 -0.6005 -0.5581 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 L24 positive control 0.0 -0.266 -8.34 0.001 -0.258 -9.39 -12.5413 -0.9982 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M01 compound treatment 0.227 -0.0394 -1.23 0.236 -0.023 -0.84 -1.4646 -0.9822 3030399 ChemDiv3_009417 CCOC(=O)C(CC)Sc1nc2n(ncc2c(=O)[nH]1)c3ccc(C)c(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M02 compound treatment 0.172 -0.0944 -2.96 0.26 0.001 0.04 -2.0645 -0.6983 3120933 ChemDiv3_009418 CCc1ccc(Nc2cc(C(=O)NCC(OC)OC)c3ccccc3n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M03 compound treatment 0.244 -0.0224 -0.7 0.27 0.011 0.4 -0.2128 -0.2634 3120934 ChemDiv3_009419 CC(C)CCNC(=O)c1cccn2c(=O)c3c4CCCCc4sc3nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M04 compound treatment 0.093 -0.173 -5.43 0.167 -0.092 -3.35 -6.2081 -0.9731 3030400 ChemDiv3_009420 COc1ccccc1Nc2cc(C(=O)NCCN3CCC(Cc4ccccc4)CC3)c5ccccc5n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M05 compound treatment 0.241 -0.0254 -0.8 0.265 0.006 0.22 -0.4079 -0.4946 3120935 ChemDiv3_009421 CCC(C)NC(=O)c1cc2cc3cc(OC)ccc3nc2o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M06 compound treatment 0.207 -0.0594 -1.86 0.266 0.007 0.25 -1.135 -0.6046 3120936 ChemDiv3_009422 CC(C)N(Cc1cn(C)c2ccccc12)C(=S)Nc3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M07 compound treatment 0.19 -0.0764 -2.39 0.196 -0.063 -2.29 -3.3137 -0.9998 3030401 ChemDiv3_009423 COc1ccc2cc3cc(oc3nc2c1)C(=O)NC4CCCC(C)C4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M08 compound treatment 0.222 -0.0444 -1.39 0.28 0.021 0.76 -0.4424 -0.2788 3120937 ChemDiv3_009424 CC1CCCC(NC(=O)c2ccc(cc2)N3CCCC3=O)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M09 compound treatment 0.235 -0.0314 -0.98 0.278 0.019 0.69 -0.2061 -0.1714 3120938 ChemDiv3_009425 CCCN(C(=O)c1cc2cc3ccc(OC)cc3nc2o1)c4ccc(CC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M10 compound treatment 0.164 -0.102 -3.21 0.174 -0.085 -3.09 -4.4558 -0.9998 3030402 ChemDiv3_009426 Cc1n[nH]c2C(=O)N(C(c12)c3ccc(C)cc3)c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M11 compound treatment 0.06 -0.206 -6.46 0.092 -0.167 -6.08 -8.8698 -0.9995 3120939 ChemDiv3_009427 N=C/1N2N=CSC2=NC(=O)\C1=C\c3cccn3c4ccc5ccccc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M12 compound treatment 0.247 -0.0194 -0.61 0.268 0.009 0.33 -0.1978 -0.2866 3030403 ChemDiv3_009428 CCOC(=O)N1CCC(CC1)c2nc3ccccc3[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M13 compound treatment 0.234 -0.0324 -1.01 0.274 0.015 0.55 -0.3312 -0.2874 3120940 ChemDiv3_009429 CCCNC(=O)c1oc(=O)c2ccccc2c1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M14 compound treatment 0.246 -0.0204 -0.64 0.262 0.003 0.11 -0.3745 -0.5778 3030404 ChemDiv3_009430 CCOC(=O)N1CCC(CC1)N2Cc3cccc(C(=O)O)c3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M15 compound treatment 0.279 0.0126 0.39 0.251 -0.008 -0.29 0.073 0.1489 3120941 ChemDiv3_009431 CCOc1ccc(CN2C(=O)c3ccccc3Sc4ccc(cc24)C(=O)N5CCOCC5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M16 compound treatment 0.158 -0.108 -3.39 0.224 -0.035 -1.27 -3.3013 -0.9105 3030405 ChemDiv3_009432 OC1N(C(=O)c2ccccc12)c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M17 compound treatment 0.219 -0.0474 -1.48 0.277 0.018 0.66 -0.5861 -0.3612 3120942 ChemDiv3_009433 CC1CCCC(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(NC(=O)C)cc3)cc2)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M18 compound treatment 0.25 -0.0164 -0.51 0.245 -0.014 -0.51 -0.7236 -1.0 3030406 ChemDiv3_009434 CCOC(=O)CCn1nc(cc1N)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M19 compound treatment 0.24 -0.0264 -0.83 0.269 0.01 0.36 -0.3271 -0.3621 3120943 ChemDiv3_009435 CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCC4)c(=O)c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M20 compound treatment 0.253 -0.0134 -0.42 0.269 0.01 0.36 -0.0392 -0.0706 3030407 ChemDiv3_009436 CCOC(=O)CCc1c(C)nc2ccc(C)cn2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M21 compound treatment 0.177 -0.0894 -2.8 0.236 -0.023 -0.84 -2.5717 -0.8801 3120944 ChemDiv3_009437 COc1ccc(Nc2cc(C(=O)NCCc3ccccc3)c4ccccc4n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M22 compound treatment 0.254 -0.0124 -0.39 0.197 -0.062 -2.26 -1.8709 -0.8167 3030408 ChemDiv3_009438 OC(=O)c1cnc(nc1)N2CCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M23 mock treatment 0.28 0.0136 0.43 0.269 0.01 0.36 0.5586 0.997 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 M24 positive control -0.002 -0.268 -8.4 -0.044 -0.303 -11.03 -13.7442 -0.991 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N01 compound treatment 0.251 -0.0154 -0.48 0.246 -0.013 -0.47 -0.6757 -1.0 3120945 ChemDiv3_009439 CCc1cccc(NC(=O)c2cccc3CN(CC4CCCO4)C(=O)c32)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N02 compound treatment 0.187 -0.0794 -2.49 0.278 0.019 0.69 -1.2689 -0.4917 3030409 ChemDiv3_009440 CCN(CC)C(=O)c1nn(c2ccc(OC)cc2)c(=O)c3n(C)c4ccccc4c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N03 compound treatment 0.25 -0.0164 -0.51 0.275 0.016 0.58 0.0488 0.0629 3120946 ChemDiv3_009441 O=C(Cn1ncc2c(=O)oc3ccccc3c12)N4CCCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N04 compound treatment 0.167 -0.0994 -3.11 0.198 -0.061 -2.22 -3.7715 -0.9863 3120947 ChemDiv3_009442 Cc1[nH]c2ccc(F)cc2c1CCN(Cc3ccco3)C(=S)NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N05 compound treatment 0.208 -0.0584 -1.83 0.263 0.004 0.15 -1.1901 -0.6487 3030410 ChemDiv3_009443 Cc1ccc(NC(=O)c2cc3c(=O)oc4ccccc4c3n2C)cc1F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N06 compound treatment 0.209 -0.0574 -1.8 0.223 -0.036 -1.31 -2.1978 -0.988 3120948 ChemDiv3_009444 COc1cccc(c1)c2nn(C)c3sc(cc23)C(=O)N4CCN(CC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N07 compound treatment 0.189 -0.0774 -2.42 0.222 -0.037 -1.35 -2.6664 -0.9616 3030411 ChemDiv3_009445 COc1ccc2nc(NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c4c(C)noc4C)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N08 compound treatment 0.184 -0.0824 -2.58 0.286 0.027 0.98 -1.1293 -0.409 3120949 ChemDiv3_009446 Clc1ccc(CNS(=O)(=O)c2c[nH]cn2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N09 compound treatment 0.216 -0.0504 -1.58 0.249 -0.01 -0.36 -1.3734 -0.848 3030412 ChemDiv3_009447 CSC1=NCCN1C(=O)Cc2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N10 compound treatment 0.226 -0.0404 -1.27 0.261 0.002 0.07 -0.843 -0.6653 3120950 ChemDiv3_009448 C(Cn1c2nnc(SCc3ccccc3)n2c4ccccc14)Oc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N11 compound treatment 0.206 -0.0604 -1.89 0.263 0.004 0.15 -1.2344 -0.6507 3120951 ChemDiv3_009449 Cc1ccc(C)c(CSC2=NCCN2C(=O)COc3ccccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N12 compound treatment 0.256 -0.0104 -0.33 0.282 0.023 0.84 0.3619 0.4028 3030413 ChemDiv3_009450 CC1Cc2ccccc2N1C(=O)c3cnc4scc(C)n4c3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N13 compound treatment 0.232 -0.0344 -1.08 0.275 0.016 0.58 -0.3497 -0.2856 3029946 ChemDiv3_009451 CCc1ccc(NS(=O)(=O)c2ccc3N(CCCc3c2)C(=O)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N14 compound treatment 0.269 0.0026 0.08 0.264 0.005 0.18 0.1863 0.9342 3029947 ChemDiv3_009452 Cn1c(=O)cc(SCC(=O)N(CC=C)c2ccccc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N15 compound treatment 0.224 -0.0424 -1.33 0.264 0.005 0.18 -0.8101 -0.6045 3029948 ChemDiv3_009453 COc1cc2nc(SCc3ccc(F)cc3)n4nc(nc4c2cc1OC)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N16 compound treatment 0.234 -0.0324 -1.01 0.19 -0.069 -2.51 -2.4939 -0.9204 3029949 ChemDiv3_009454 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)NC(CC(C)C)C(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N17 compound treatment 0.262 -0.0044 -0.14 0.277 0.018 0.66 0.366 0.5465 3029950 ChemDiv3_009455 CCc1cccc(C)c1NC(=O)c2cccc3CN(Cc4cccnc4)C(=O)c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N18 compound treatment 0.237 -0.0294 -0.92 0.253 -0.006 -0.22 -0.8055 -0.8513 3120952 ChemDiv3_009456 Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3NC(=O)CCc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N19 compound treatment 0.227 -0.0394 -1.23 0.273 0.014 0.51 -0.5119 -0.3835 3029951 ChemDiv3_009457 O=C(NC1CCCCCC1)c2cccc3CN(C4CCCCC4)C(=O)c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N20 compound treatment 0.244 -0.0224 -0.7 0.27 0.011 0.4 -0.2128 -0.2634 3120953 ChemDiv3_009458 CN(C)C(CNS(=O)(=O)c1ccc(F)cc1)c2cccnc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N21 compound treatment 0.232 -0.0344 -1.08 0.257 -0.002 -0.07 -0.8132 -0.7532 3029952 ChemDiv3_009459 COC(=O)CNC(=O)c1cc2c(=O)[nH]c3ccccc3c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N22 compound treatment 0.195 -0.0714 -2.24 0.138 -0.121 -4.41 -4.6963 -0.9505 3120954 ChemDiv3_009460 COc1cc(ccc1OC(=O)C)C2Sc3ccccc3N=C4C2=C(O)c5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N23 mock treatment 0.278 0.0116 0.36 0.266 0.007 0.25 0.4371 0.985 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 N24 positive control 0.002 -0.264 -8.28 0.007 -0.252 -9.18 -12.3426 -0.9987 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O01 compound treatment 0.222 -0.0444 -1.39 0.256 -0.003 -0.11 -1.0603 -0.7603 3029953 ChemDiv3_009461 CS(=O)(=O)Nc1ccc(cc1)C2=NN(C(C2)c3ccccc3F)S(=O)(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O02 compound treatment 0.142 -0.124 -3.9 0.203 -0.056 -2.04 -4.1963 -0.9544 3120955 ChemDiv3_009462 CCc1ccc(Nc2cc(C(=O)NCc3cccs3)c4ccccc4n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O03 compound treatment 0.271 0.0046 0.14 0.24 -0.019 -0.69 -0.3873 -0.5481 3120956 ChemDiv3_009463 CC(C)NC(=O)c1cccn2c(=O)c3c4CCCCc4sc3nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O04 compound treatment 0.205 -0.0614 -1.92 0.222 -0.037 -1.35 -2.3122 -0.9849 3029954 ChemDiv3_009464 COc1ccccc1Nc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c5ccccc5n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O05 compound treatment 0.155 -0.111 -3.49 0.187 -0.072 -2.62 -4.3204 -0.9901 3120957 ChemDiv3_009465 COc1ccc2nc3oc(cc3cc2c1)C(=O)Nc4ccc(cc4)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O06 compound treatment 0.208 -0.0584 -1.83 0.254 -0.005 -0.18 -1.4218 -0.7737 3120958 ChemDiv3_009466 CCn1cc(CN(C2CCCCC2)C(=O)Nc3cccc(OC)c3)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O07 compound treatment 0.167 -0.0994 -3.11 0.227 -0.032 -1.17 -3.0248 -0.9101 3029957 ChemDiv3_009467 COc1ccc2cc3cc(oc3nc2c1)C(=O)NCc4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O08 compound treatment 0.254 -0.0124 -0.39 0.288 0.029 1.06 0.4721 0.4196 3029958 ChemDiv3_009468 O=C(N1CCCC1)c2ccc(cc2)N3CCCC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O09 compound treatment 0.255 -0.0114 -0.36 0.264 0.005 0.18 -0.1237 -0.3087 3120959 ChemDiv3_009469 COc1ccc2cc3cc(oc3nc2c1)C(=O)N(C)c4cccc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O10 compound treatment 0.173 -0.0934 -2.92 0.221 -0.038 -1.38 -3.0465 -0.9416 3120960 ChemDiv3_009470 Cc1ccc(cc1)c2n[nH]c3C(=O)NC(c23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O11 compound treatment 0.078 -0.188 -5.9 0.16 -0.099 -3.6 -6.7205 -0.9721 3029959 ChemDiv3_009471 Brc1ccc(cc1)n2cccc2/C=C\3/C(=N)N4C=CSC4=NC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O12 compound treatment 0.255 -0.0114 -0.36 0.283 0.024 0.87 0.3655 0.3872 3121144 ChemDiv3_009472 CCOC(=O)N1CCC(CC1)N2C(=O)c3ccc(cc3C2=O)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O13 compound treatment 0.211 -0.0554 -1.73 0.268 0.009 0.33 -0.995 -0.5636 1213585 ChemDiv3_009473 NS(=O)(=O)c1ccc(CCNC(=O)c2oc(=O)c3ccccc3c2c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O14 compound treatment 0.179 -0.0874 -2.74 0.208 -0.051 -1.86 -3.2483 -0.9821 3029961 ChemDiv3_009474 Oc1cc(nc2c(cnn12)C(=O)Nc3ccc(Cl)cc3)C4CCNCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O15 compound treatment 0.193 -0.0734 -2.3 0.236 -0.023 -0.84 -2.2174 -0.9065 3121145 ChemDiv3_009475 Cc1cc(C)c(c(C)c1)S(=O)(=O)NCc2ccc(cc2)C(=O)NCCc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O16 compound treatment 0.173 -0.0934 -2.92 0.227 -0.032 -1.17 -2.892 -0.9186 3029962 ChemDiv3_009476 O=C1N(C(Nc2ccc(cc2)S(=O)(=O)N3CCCCC3)c4ccccc14)c5ccccn5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O17 compound treatment 0.222 -0.0444 -1.39 0.233 -0.026 -0.95 -1.6525 -0.9825 3121146 ChemDiv3_009477 CC(=O)Nc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O18 compound treatment 0.201 -0.0654 -2.05 0.26 0.001 0.04 -1.4223 -0.6944 3029964 ChemDiv3_009478 Cc1ccccc1N2C(CNC(C)(C)C)C(Oc3ccc(Cl)cc3)C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O19 compound treatment 0.2 -0.0664 -2.08 0.27 0.011 0.4 -1.187 -0.5606 3121147 ChemDiv3_009479 Fc1ccccc1NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCC4)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O20 compound treatment 0.204 -0.0624 -1.95 0.258 -0.001 -0.04 -1.4074 -0.7202 3121148 ChemDiv3_009480 CC(=O)N(CCc1ccccc1)CC2C(Oc3ccc(Cl)cc3)C(=O)N2c4ccccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O21 compound treatment 0.249 -0.0174 -0.54 0.216 -0.043 -1.57 -1.4924 -0.9002 3029967 ChemDiv3_009481 CCOC(=O)C1CCCN(C1)C(=O)c2cc(Nc3ccc(OC)cc3)nc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O22 compound treatment 0.257 -0.0094 -0.29 0.266 0.007 0.25 -0.0279 -0.0717 3121149 ChemDiv3_009482 O=C1OCC2=C1C(NC(=O)N2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O23 mock treatment 0.284 0.0176 0.55 0.275 0.016 0.58 0.8017 0.9996 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 O24 positive control 0.002 -0.264 -8.28 0.028 -0.231 -8.41 -11.8019 -1.0 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P01 compound treatment 0.164 -0.102 -3.21 0.23 -0.029 -1.06 -3.014 -0.8928 3029804 ChemDiv3_009483 COc1cc2[nH]c(=S)nc(NCCC(C)C)c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P02 compound treatment 0.256 -0.0104 -0.33 0.266 0.007 0.25 -0.0501 -0.121 3029806 ChemDiv3_009484 COc1ccc(cc1)n2nc(C(=O)N(C)c3ccccc3)c4c5ccccc5n(C)c4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P03 compound treatment 0.245 -0.0214 -0.67 0.221 -0.038 -1.38 -1.4522 -0.9446 3029808 ChemDiv3_009485 CN(C)CCNC(=O)Cn1ncc2c(=O)oc3ccccc3c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P04 compound treatment 0.16 -0.106 -3.33 0.221 -0.038 -1.38 -3.3343 -0.9242 3029811 ChemDiv3_009486 COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(F)cc23)Cc4ccco4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P05 compound treatment 0.255 -0.0114 -0.36 0.272 0.013 0.47 0.0823 0.1388 3029812 ChemDiv3_009487 CCc1cccc(NC(=O)C2CCCN(C2)S(=O)(=O)c3cccnc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P06 compound treatment 0.166 -0.1 -3.14 0.203 -0.056 -2.04 -3.6649 -0.978 3029815 ChemDiv3_009488 COc1cccc(c1)c2nn(C)c3sc(cc23)C(=O)N4CCCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P07 compound treatment 0.204 -0.0624 -1.95 0.249 -0.01 -0.36 -1.6391 -0.8247 3121150 ChemDiv3_009489 Cc1noc(C)c1S(=O)(=O)N(CC(=O)N2CCCCCC2)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P08 compound treatment 0.249 -0.0174 -0.54 0.288 0.029 1.06 0.3614 0.3041 3121151 ChemDiv3_009490 O=C(C1CCN(CC1)S(=O)(=O)c2c[nH]cn2)N3CCn4c3nc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P09 compound treatment 0.269 0.0026 0.08 0.276 0.017 0.62 0.4953 0.7933 3029819 ChemDiv3_009491 CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)N2CCN=C2SC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P10 compound treatment 0.254 -0.0124 -0.39 0.263 0.004 0.15 -0.1716 -0.4137 3029874 ChemDiv3_009492 CCSc1nnc2n(c3ccccc3)c4ccccc4n12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P11 compound treatment 0.295 0.0286 0.9 0.232 -0.027 -0.98 -0.0619 -0.0465 3029876 ChemDiv3_009493 Cc1ccc(C)c(CSC2=NCCN2C(=O)c3ccc(cc3)S(=O)(=O)N4CCOCC4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P12 compound treatment 0.262 -0.0044 -0.14 0.266 0.007 0.25 0.0828 0.2858 3029878 ChemDiv3_009494 COc1cc2NC(=S)N3C(=O)C(CCC(=O)NCCc4ccc(Cl)cc4)N=C3c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P13 compound treatment 0.254 -0.0124 -0.39 0.279 0.02 0.73 0.2404 0.2913 3029881 ChemDiv3_009495 CC(=O)N1CCCc2cc(ccc12)S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P14 compound treatment 0.231 -0.0354 -1.11 0.262 0.003 0.11 -0.7066 -0.6344 3029882 ChemDiv3_009496 Cc1ccc(NC(=O)CSc2cc(=O)n(C)c3ccccc23)nc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P15 compound treatment 0.259 -0.0074 -0.23 0.178 -0.081 -2.95 -2.2493 -0.7603 3029884 ChemDiv3_009497 COc1cc2nc(SCC(=O)N)n3nc(CCn4c(C)nc5ccccc45)nc3c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P16 compound treatment 0.255 -0.0114 -0.36 0.27 0.011 0.4 0.0308 0.0574 3121152 ChemDiv3_009498 CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)NC(CC(C)C)C(=O)N3CCC(C)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P17 compound treatment 0.257 -0.0094 -0.29 0.204 -0.055 -2.0 -1.6242 -0.8024 3029886 ChemDiv3_009499 CCOc1ccccc1NC(=O)c2cccc3CN(Cc4cccnc4)C(=O)c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P18 compound treatment 0.238 -0.0284 -0.89 0.283 0.024 0.87 -0.0109 -0.0088 3121153 ChemDiv3_009500 CN(C)C(CNC(=S)Nc1ccccc1)c2cccnc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P19 compound treatment 0.216 -0.0504 -1.58 0.278 0.019 0.69 -0.6268 -0.3637 3121154 ChemDiv3_009501 CCc1ccc(NC(=O)c2cccc3CN(C4CCCCC4)C(=O)c32)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P20 compound treatment 0.136 -0.13 -4.08 0.191 -0.068 -2.48 -4.6381 -0.9713 3029889 ChemDiv3_009502 CC(=O)Nc1ccc(OCCOc2ccc(/C=C\3/C(=N)N4C=CSC4=NC3=O)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P21 compound treatment 0.189 -0.0774 -2.42 0.194 -0.065 -2.37 -3.3873 -0.9999 3121155 ChemDiv3_009503 CC1CC(C)CN(CCCNC(=O)c2cc3c(=O)[nH]c4ccccc4c3s2)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P22 compound treatment 0.224 -0.0424 -1.33 0.242 -0.017 -0.62 -1.3765 -0.9397 3121156 ChemDiv3_009504 O=C(C(NS(=O)(=O)c1cccc2nsnc12)c3ccccc3)N4CCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P23 mock treatment 0.278 0.0116 0.36 0.269 0.01 0.36 0.5143 1.0 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2027 P24 positive control 0.002 -0.264 -8.28 0.016 -0.243 -8.85 -12.1108 -0.9994 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A01 compound treatment 0.267 -0.0054 -0.17 0.259 -0.009 -0.33 -0.3513 -0.9526 3029892 ChemDiv3_009505 CC1CCN(CC1)C(=O)CN(C)S(=O)(=O)c2cccc3nsnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A02 compound treatment 0.234 -0.0384 -1.2 0.223 -0.045 -1.64 -2.0089 -0.9884 3029893 ChemDiv3_009506 Cc1cc(C)c2sc(nc2c1)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A03 compound treatment 0.238 -0.0344 -1.08 0.248 -0.02 -0.73 -1.2766 -0.9818 3121157 ChemDiv3_009507 COc1ccc(OC)c(c1)C2N(Cc3ccc(C)cc3)CCCN2Cc4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A04 compound treatment 0.025 -0.247 -7.75 0.007 -0.261 -9.5 -12.1979 -0.9949 3029896 ChemDiv3_009508 N=C/1N2C=CSC2=NC(=O)\C1=C/c3ccc(SC4CCCCC4)o3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A05 compound treatment 0.28 0.0076 0.24 0.266 -0.002 -0.07 0.1168 0.4693 3121158 ChemDiv3_009509 CC1CN(CC(C)O1)C(=O)CCn2c(=O)oc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A06 compound treatment 0.282 0.0096 0.3 0.254 -0.014 -0.51 -0.1479 -0.2499 3121159 ChemDiv3_009510 O=C(CSc1c2CCCc2nc3ccccc13)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A07 compound treatment 0.254 -0.0184 -0.58 0.266 -0.002 -0.07 -0.4589 -0.7902 3029899 ChemDiv3_009511 CC(C)NC(=O)CCn1c(=O)sc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A08 compound treatment 0.264 -0.0084 -0.26 0.269 0.001 0.04 -0.1602 -0.6035 3029968 ChemDiv3_009512 COc1ccc(cc1)n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC=C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A09 compound treatment 0.245 -0.0274 -0.86 0.239 -0.029 -1.06 -1.3534 -0.9947 3029970 ChemDiv3_009513 CC(C1Sc2ccccc2N(Cc3ccc(F)cc3)C1=O)C(=O)NC4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A10 compound treatment 0.256 -0.0164 -0.51 0.242 -0.026 -0.95 -1.0325 -0.9587 3029973 ChemDiv3_009514 CCc1ccc(cc1)n2c(nc3ccccc3c2=O)N(C)Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A11 compound treatment 0.269 -0.0034 -0.11 0.253 -0.015 -0.55 -0.4615 -0.8293 3029974 ChemDiv3_009515 Cn1c(cc2c(=O)[nH]c3ccccc3c12)C(=O)N4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A12 compound treatment 0.266 -0.0064 -0.2 0.25 -0.018 -0.66 -0.6052 -0.883 3029975 ChemDiv3_009516 CC1CCC(CC1)NS(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A13 compound treatment 0.24 -0.0324 -1.01 0.224 -0.044 -1.6 -1.8503 -0.9757 3121160 ChemDiv3_009517 CC1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A14 compound treatment 0.257 -0.0154 -0.48 0.263 -0.005 -0.18 -0.4697 -0.9113 3029978 ChemDiv3_009518 CCCCN(C)S(=O)(=O)c1ccc2n(C)c(=O)oc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A15 compound treatment 0.258 -0.0144 -0.45 0.259 -0.009 -0.33 -0.5506 -0.9877 3121161 ChemDiv3_009519 O=C(CSc1c2CCCCc2nc3ccccc13)NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A16 compound treatment 0.271 -0.0014 -0.04 0.266 -0.002 -0.07 -0.0825 -0.9705 3029981 ChemDiv3_009520 COc1ccc(cc1)N(C)S(=O)(=O)c2ccc3n(C)c(=O)oc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A17 compound treatment 0.232 -0.0404 -1.27 0.239 -0.029 -1.06 -1.6412 -0.996 3121162 ChemDiv3_009521 CC1CCCN(C1)c2c3CCCCc3nc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A18 compound treatment 0.261 -0.0114 -0.36 0.246 -0.022 -0.8 -0.8188 -0.9337 3029984 ChemDiv3_009522 CN(C1CCCCC1)S(=O)(=O)c2ccc3n(C)cc(C(=O)NCCN4CCCC4)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A19 compound treatment 0.27 -0.0024 -0.08 0.256 -0.012 -0.44 -0.3621 -0.8167 3121163 ChemDiv3_009523 CC1(C)CC(=O)c2sc(Nc3nc4c(F)cccc4s3)nc2C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A20 compound treatment 0.262 -0.0104 -0.33 0.267 -0.001 -0.04 -0.256 -0.7813 3121164 ChemDiv3_009524 CCn1cc(C(=O)N2CCCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A21 compound treatment 0.241 -0.0314 -0.98 0.247 -0.021 -0.76 -1.2359 -0.9923 3029987 ChemDiv3_009525 Fc1ccc(Nc2nc3ccc(F)cc3s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A22 compound treatment 0.263 -0.0094 -0.29 0.26 -0.008 -0.29 -0.4141 -1.0 3121165 ChemDiv3_009526 CCN(CC)S(=O)(=O)c1ccc2n(CC=C)cc(C(=O)NC3CCCC3)c(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A23 mock treatment 0.282 0.0096 0.3 0.274 0.006 0.22 0.367 0.9877 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 A24 positive control 0.002 -0.27 -8.47 0.0 -0.268 -9.76 -12.8874 -0.9975 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B01 compound treatment 0.256 -0.0164 -0.51 0.253 -0.015 -0.55 -0.7493 -0.9995 3029990 ChemDiv3_009527 Cc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)N3CCC4(CC3)OCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B02 compound treatment 0.262 -0.0104 -0.33 0.259 -0.009 -0.33 -0.462 -1.0 3029992 ChemDiv3_009528 CC(C)NC(=O)c1cc(C)nn1c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B03 compound treatment 0.26 -0.0124 -0.39 0.277 0.009 0.33 -0.0428 -0.0843 3030151 ChemDiv3_009529 CCN(CC)C(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B04 compound treatment 0.258 -0.0144 -0.45 0.253 -0.015 -0.55 -0.705 -0.9955 3030154 ChemDiv3_009530 CC1=C(C(=O)Nc2ccccc2Br)C3(CCCCC3)OC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B05 compound treatment 0.279 0.0066 0.21 0.274 0.006 0.22 0.3006 0.9996 3030157 ChemDiv3_009531 Clc1cccc(Cl)c1S(=O)(=O)Cc2ccc(o2)C(=O)N3CCN(Cc4ccccc4)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B06 compound treatment 0.283 0.0106 0.33 0.252 -0.016 -0.58 -0.1772 -0.2643 3030158 ChemDiv3_009532 CCCN(CCC)C(=O)C1=C(C)C(=O)OC21CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B07 compound treatment 0.24 -0.0324 -1.01 0.25 -0.018 -0.66 -1.1808 -0.9776 3030161 ChemDiv3_009533 Cc1oc(nc1CN2CCC(CC2)C(=O)NCc3ccc(Cl)cc3)c4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B08 compound treatment 0.193 -0.0794 -2.49 0.192 -0.076 -2.77 -3.7148 -0.9986 3030163 ChemDiv3_009534 COc1ccc(CCNc2cc(C)nc3c(c(C)nn23)c4ccc(OC)c(OC)c4)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B09 compound treatment 0.26 -0.0124 -0.39 0.264 -0.004 -0.15 -0.3775 -0.9104 3121166 ChemDiv3_009535 Cc1oc(nc1CSCC(=O)NC2CCCC2)c3ccccc3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B10 compound treatment 0.231 -0.0414 -1.3 0.22 -0.048 -1.75 -2.1525 -0.9892 3030165 ChemDiv3_009536 Cc1c(sc2nc(cn12)c3ccccc3)C(=O)N4CCCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B11 compound treatment 0.259 -0.0134 -0.42 0.25 -0.018 -0.66 -0.7601 -0.9768 3121167 ChemDiv3_009537 Cc1oc(nc1CSCC(=O)NC2CC2)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B12 compound treatment 0.257 -0.0154 -0.48 0.245 -0.023 -0.84 -0.9332 -0.9656 3030168 ChemDiv3_009538 Cc1cc2cc(CNC(=O)C3CCCCC3)ccc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B13 compound treatment 0.27 -0.0024 -0.08 0.256 -0.012 -0.44 -0.3621 -0.8167 3121168 ChemDiv3_009539 Cc1oc(nc1CS(=O)CC(=O)NCc2ccccn2)c3ccccc3F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B14 compound treatment 0.238 -0.0344 -1.08 0.251 -0.017 -0.62 -1.1994 -0.9654 3121169 ChemDiv3_009540 Cc1cc2cc(CNC(=O)Cc3cccc(C)c3)ccc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B15 compound treatment 0.249 -0.0234 -0.73 0.259 -0.009 -0.33 -0.7498 -0.9342 3030241 ChemDiv3_009541 COc1ccc(cc1OC)c2nc(CS(=O)CC(=O)NC(C)c3ccccc3)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B16 compound treatment 0.258 -0.0144 -0.45 0.252 -0.016 -0.58 -0.7308 -0.992 3030245 ChemDiv3_009542 Cc1cc2cc(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)ccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B17 compound treatment 0.248 -0.0244 -0.76 0.251 -0.017 -0.62 -0.978 -0.9945 3030246 ChemDiv3_009543 Cc1oc(nc1CS(=O)(=O)CC(=O)NCc2ccc3OCOc3c2)c4ccccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B18 compound treatment 0.234 -0.0384 -1.2 0.222 -0.046 -1.67 -2.0346 -0.9868 3030247 ChemDiv3_009544 Fc1ccc(cc1F)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B19 compound treatment 0.277 0.0046 0.14 0.258 -0.01 -0.36 -0.1556 -0.3974 3030251 ChemDiv3_009545 CCN1C(=O)c2ccccc2S(=O)c3ccc(cc13)C(=O)NCC(OC)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B20 compound treatment 0.247 -0.0254 -0.8 0.241 -0.027 -0.98 -1.2576 -0.9945 3030252 ChemDiv3_009546 O=C1N(Cc2ccc3[nH]c4CCCCc4c3c2)C(=O)c5ccccc15 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B21 compound treatment 0.232 -0.0404 -1.27 0.246 -0.022 -0.8 -1.461 -0.9757 3121348 ChemDiv3_009547 CN(C)CCNC(=O)c1ccc2c(c1)N(Cc3ccc(F)cc3)C(=O)c4ccccc4S2(=O)=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B22 compound treatment 0.225 -0.0474 -1.48 0.222 -0.046 -1.67 -2.2339 -0.9982 3030257 ChemDiv3_009548 Cc1cc2cc(CNC(=S)Nc3ccccc3)ccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B23 mock treatment 0.283 0.0106 0.33 0.274 0.006 0.22 0.3892 0.9794 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 B24 positive control -0.001 -0.273 -8.56 0.001 -0.267 -9.72 -12.9281 -0.998 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C01 compound treatment 0.277 0.0046 0.14 0.264 -0.004 -0.15 -0.0011 -0.0055 3121349 ChemDiv3_009549 O=C(C(Cc1ccccc1)NS(=O)(=O)c2cccc3nsnc23)N4CCC5(CC4)OCCO5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C02 compound treatment 0.267 -0.0054 -0.17 0.281 0.013 0.47 0.2151 0.428 3030261 ChemDiv3_009550 COc1ccc(C)c2sc(nc12)N3CCN(CC3)c4nc5c(OC)ccc(C)c5s4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C03 compound treatment 0.249 -0.0234 -0.73 0.253 -0.015 -0.55 -0.9043 -0.9895 3121350 ChemDiv3_009551 Cc1ccc(cc1)n2c(=O)n(Cc3ccccc3F)c4cc(ccc4c2=O)C(=O)NCc5ccco5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C04 compound treatment 0.26 -0.0124 -0.39 0.255 -0.013 -0.47 -0.6093 -0.9952 3030646 ChemDiv3_009552 Cn1nc(c2ccc(Cl)cc2)c3cc(sc13)C(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C05 compound treatment 0.284 0.0116 0.36 0.278 0.01 0.36 0.5143 1.0 3121351 ChemDiv3_009553 CC(C)NC(=O)CCn1c(=O)oc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C06 compound treatment 0.284 0.0116 0.36 0.252 -0.016 -0.58 -0.1551 -0.2259 3121352 ChemDiv3_009554 Clc1ccc2nc3CCCCc3c(SCC(=O)NCCN4CCOCC4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C07 compound treatment 0.254 -0.0184 -0.58 0.272 0.004 0.15 -0.3044 -0.5122 3030650 ChemDiv3_009555 O=C(CCn1c(=O)sc2ccccc12)NCc3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C08 compound treatment 0.282 0.0096 0.3 0.268 0.0 0.0 0.2126 0.7071 3121353 ChemDiv3_009556 CC(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C09 compound treatment 0.22 -0.0524 -1.64 0.242 -0.026 -0.95 -1.8297 -0.9659 3121354 ChemDiv3_009557 CC(C1Sc2ccccc2N(Cc3cc(C)ccc3C)C1=O)C(=O)NCCc4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C10 compound treatment 0.205 -0.0674 -2.11 0.265 -0.003 -0.11 -1.5696 -0.7427 3030655 ChemDiv3_009558 CCc1ccc(cc1)n2c(nc3ccccc3c2=O)N4CCC(C)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C11 compound treatment 0.235 -0.0374 -1.17 0.251 -0.017 -0.62 -1.2658 -0.9556 3030656 ChemDiv3_009559 Cn1c(cc2c(=O)[nH]c3ccccc3c12)C(=O)N4CCN(CC4)c5ccccc5F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C12 compound treatment 0.261 -0.0114 -0.36 0.241 -0.027 -0.98 -0.9476 -0.906 3121355 ChemDiv3_009560 CC1Cc2ccccc2N1S(=O)(=O)c3ccc4n(C)c(=O)c(=O)n(C)c4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C13 compound treatment 0.231 -0.0414 -1.3 0.212 -0.056 -2.04 -2.3585 -0.9761 3121356 ChemDiv3_009561 Cn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCc4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C14 compound treatment 0.261 -0.0114 -0.36 0.261 -0.007 -0.25 -0.4326 -0.9864 3030662 ChemDiv3_009562 CC1CCC(CC1)NS(=O)(=O)c2ccc3n(C)c(=O)oc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C15 compound treatment 0.261 -0.0114 -0.36 0.269 0.001 0.04 -0.2267 -0.6317 3121357 ChemDiv3_009563 CCC(C)NC(=O)CSc1c2CCCCc2nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C16 compound treatment 0.233 -0.0394 -1.23 0.228 -0.04 -1.46 -1.9023 -0.9966 3121358 ChemDiv3_009564 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCCN3CCC(Cc4ccccc4)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C17 compound treatment 0.19 -0.0824 -2.58 0.183 -0.085 -3.09 -4.013 -0.9959 3030711 ChemDiv3_009565 CCc1ccc(Nc2c3CCCCc3nc4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C18 compound treatment 0.271 -0.0014 -0.04 0.253 -0.015 -0.55 -0.4172 -0.7614 3121359 ChemDiv3_009566 CC1CCN(CC1)S(=O)(=O)c2ccc3n(C)cc(C(=O)N(C)Cc4ccccc4)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C19 compound treatment 0.248 -0.0244 -0.76 0.246 -0.022 -0.8 -1.1067 -0.9997 3030714 ChemDiv3_009567 Fc1cccc2sc(NCc3ccccc3)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C20 compound treatment 0.273 6.0E-4 0.02 0.263 -0.005 -0.18 -0.1154 -0.6308 3121360 ChemDiv3_009568 CCn1cc(C(=O)NCc2ccccc2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C21 compound treatment 0.26 -0.0124 -0.39 0.266 -0.002 -0.07 -0.3261 -0.8253 3030717 ChemDiv3_009569 Fc1ccc2nc(Nc3nnc(o3)c4ccco4)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C22 compound treatment 0.255 -0.0174 -0.54 0.255 -0.013 -0.47 -0.72 -0.9975 3121361 ChemDiv3_009570 CCN(CC)S(=O)(=O)c1ccc2n(CC=C)cc(C(=O)NCCN3CCCCCC3)c(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C23 mock treatment 0.292 0.0196 0.61 0.28 0.012 0.44 0.7429 0.9861 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 C24 positive control 0.001 -0.271 -8.5 0.001 -0.267 -9.72 -12.8838 -0.9978 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D01 compound treatment 0.247 -0.0254 -0.8 0.244 -0.024 -0.87 -1.1803 -0.9989 3030721 ChemDiv3_009571 CC(C)CCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D02 compound treatment 0.271 -0.0014 -0.04 0.269 0.001 0.04 -0.0053 -0.0922 3121362 ChemDiv3_009572 CCCNC(=O)c1cc(C)nn1c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D03 compound treatment 0.263 -0.0094 -0.29 0.266 -0.002 -0.07 -0.2596 -0.8562 3030724 ChemDiv3_009573 Cc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D04 compound treatment 0.264 -0.0084 -0.26 0.248 -0.02 -0.73 -0.7009 -0.9053 3121363 ChemDiv3_009574 CC1=C(C(=O)NCc2ccco2)C3(CCCCC3)OC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D05 compound treatment 0.28 0.0076 0.24 0.271 0.003 0.11 0.2455 0.9376 3121364 ChemDiv3_009575 Clc1cccc(Cl)c1S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D06 compound treatment 0.277 0.0046 0.14 0.254 -0.014 -0.51 -0.2586 -0.4882 3029682 ChemDiv3_009576 CC1=C(C(=O)N2CCCCC2)C3(CCCCC3)OC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D07 compound treatment 0.243 -0.0294 -0.92 0.253 -0.015 -0.55 -1.0372 -0.9689 3121365 ChemDiv3_009577 Cc1oc(nc1CN2CCC(CC2)C(=O)NCCCN3CCCC3)c4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D08 compound treatment 0.098 -0.174 -5.46 0.211 -0.057 -2.08 -5.3292 -0.9122 3121366 ChemDiv3_009578 COc1ccc(cc1OC)c2c(C)nn3c(cc(C)nc23)N4CCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D09 compound treatment 0.089 -0.183 -5.74 0.259 -0.009 -0.33 -4.2926 -0.7462 3029686 ChemDiv3_009579 CSc1ccc(cc1)c2nc(CSCC(=O)N3CCCC3)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D10 compound treatment 0.266 -0.0064 -0.2 0.252 -0.016 -0.58 -0.5537 -0.8987 3029687 ChemDiv3_009580 CNC(=O)c1sc2nc(cn2c1C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D11 compound treatment 0.264 -0.0084 -0.26 0.263 -0.005 -0.18 -0.3147 -0.9838 3121367 ChemDiv3_009581 Cc1oc(nc1CSCC(=O)N2CCC3(CC2)OCCO3)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D12 compound treatment 0.24 -0.0324 -1.01 0.24 -0.028 -1.02 -1.4383 -1.0 3121368 ChemDiv3_009582 Cc1cc2cc(CNC(=O)C3(CC4CC5CC(C4)C3)C5)ccc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D13 compound treatment 0.269 -0.0034 -0.11 0.266 -0.002 -0.07 -0.1268 -0.9828 3029691 ChemDiv3_009583 Cc1oc(nc1CS(=O)CC(=O)NC2CCCCCC2)c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D14 compound treatment 0.236 -0.0364 -1.14 0.235 -0.033 -1.2 -1.6556 -0.9997 3121369 ChemDiv3_009584 Cc1cc2cc(CNC(=O)Cc3cccc4ccccc34)ccc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D15 compound treatment 0.251 -0.0214 -0.67 0.259 -0.009 -0.33 -0.7056 -0.9459 3121370 ChemDiv3_009585 CN(Cc1ccccc1)C(=O)CS(=O)Cc2nc(oc2C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D16 compound treatment 0.247 -0.0254 -0.8 0.246 -0.022 -0.8 -1.1288 -1.0 3029749 ChemDiv3_009586 Cc1cc2cc(CNC(=O)COc3ccc4ccccc4c3)ccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D17 compound treatment 0.263 -0.0094 -0.29 0.26 -0.008 -0.29 -0.4141 -1.0 3121371 ChemDiv3_009587 COC(CNC(=O)c1ccc2S(=O)c3ccccc3C(=O)N(Cc4ccccc4F)c2c1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D18 compound treatment 0.251 -0.0214 -0.67 0.24 -0.028 -1.02 -1.1948 -0.9793 3029751 ChemDiv3_009588 FC(F)(F)c1ccc(cc1)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D19 compound treatment 0.25 -0.0224 -0.7 0.24 -0.028 -1.02 -1.2169 -0.9833 3121372 ChemDiv3_009589 CCN1C(=O)c2ccccc2S(=O)(=O)c3ccc(cc13)C(=O)N4CCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D20 compound treatment 0.245 -0.0274 -0.86 0.246 -0.022 -0.8 -1.1731 -0.9994 3029753 ChemDiv3_009590 Cc1cc2cc(CNS(=O)(=O)c3ccccc3)ccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D21 compound treatment 0.231 -0.0414 -1.3 0.238 -0.03 -1.09 -1.6891 -0.9964 3121373 ChemDiv3_009591 CN(C)CCNC(=O)c1ccc2c(c1)N(Cc3cc(C)ccc3C)C(=O)c4ccccc4S2(=O)=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D22 compound treatment 0.246 -0.0264 -0.83 0.246 -0.022 -0.8 -1.151 -0.9999 3029756 ChemDiv3_009592 CNC(=S)NCc1ccc2[nH]c3CCCCc3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D23 mock treatment 0.286 0.0136 0.43 0.272 0.004 0.15 0.4041 0.8979 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 D24 positive control -0.002 -0.274 -8.59 0.0 -0.268 -9.76 -12.9759 -0.998 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E01 compound treatment 0.265 -0.0074 -0.23 0.261 -0.007 -0.25 -0.3441 -0.9989 3121547 ChemDiv3_009593 CC1CC(C)CN(C1)C(=O)C(Cc2ccccc2)NS(=O)(=O)c3cccc4nsnc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E02 compound treatment 0.258 -0.0144 -0.45 0.245 -0.023 -0.84 -0.911 -0.9578 3029759 ChemDiv3_009594 C1Oc2cc3nc(sc3cc2O1)N4CCc5ccccc5C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E03 compound treatment 0.251 -0.0214 -0.67 0.256 -0.012 -0.44 -0.7828 -0.9785 3121548 ChemDiv3_009595 Cc1cc(N)nn1C(=O)Cn2c(=O)n(CC=C)c(=O)c3ccc(cc23)C(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E04 compound treatment 0.251 -0.0214 -0.67 0.249 -0.019 -0.69 -0.963 -0.9999 3029762 ChemDiv3_009596 CCCCN(CC)C(=O)c1cc2c(nn(C)c2s1)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E05 compound treatment 0.274 0.0016 0.05 0.192 -0.076 -2.77 -1.9213 -0.6942 3121549 ChemDiv3_009597 CC1CC(CC(C)(C)C1)NC(=O)CCn2c(=O)oc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E06 compound treatment 0.281 0.0086 0.27 0.199 -0.069 -2.51 -1.5861 -0.6277 3029765 ChemDiv3_009598 Clc1ccc2nc3CCCCc3c(SCC(=O)NCc4ccccn4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E07 compound treatment 0.188 -0.0844 -2.64 0.274 0.006 0.22 -1.7143 -0.6464 3029822 ChemDiv3_009599 O=C(CCn1c(=O)sc2ccccc12)NCCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E08 compound treatment 0.207 -0.0654 -2.05 0.272 0.004 0.15 -1.3451 -0.6552 3121550 ChemDiv3_009600 Fc1ccc(cc1)n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc4c(F)cccc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E09 compound treatment 0.248 -0.0244 -0.76 0.253 -0.015 -0.55 -0.9265 -0.9865 3029825 ChemDiv3_009601 CC(C1Sc2ccccc2N(Cc3cc(C)ccc3C)C1=O)C(=O)NCc4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E10 compound treatment 0.223 -0.0494 -1.55 0.211 -0.057 -2.08 -2.5614 -0.9895 3121551 ChemDiv3_009602 CC1CN(CCN1c2cccc(C)c2)c3nc4ccccc4c(=O)n3Cc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E11 compound treatment 0.237 -0.0354 -1.11 0.226 -0.042 -1.53 -1.8652 -0.9875 3121552 ChemDiv3_009603 CCc1ccc(NC(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E12 compound treatment 0.253 -0.0194 -0.61 0.237 -0.031 -1.13 -1.2277 -0.9578 3029830 ChemDiv3_009604 CN(c1cccc(C)c1)S(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E13 compound treatment 0.237 -0.0354 -1.11 0.229 -0.039 -1.42 -1.788 -0.9925 3121553 ChemDiv3_009605 Cn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCC4(CCCC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E14 compound treatment 0.26 -0.0124 -0.39 0.21 -0.058 -2.11 -1.7679 -0.8233 3029832 ChemDiv3_009606 CCN(Cc1ccccc1)S(=O)(=O)c2ccc3n(C)c(=O)oc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E15 compound treatment 0.253 -0.0194 -0.61 0.253 -0.015 -0.55 -0.8158 -0.9986 3121554 ChemDiv3_009607 CN(C1CCCCC1)C(=O)CSc2c3CCCCc3nc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E16 compound treatment 0.263 -0.0094 -0.29 0.248 -0.02 -0.73 -0.7231 -0.9206 3029836 ChemDiv3_009608 CN(C)S(=O)(=O)c1ccc2n(C)cc(C(=O)NCc3ccccc3)c(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E17 compound treatment 0.195 -0.0774 -2.42 0.227 -0.041 -1.49 -2.7694 -0.9729 3121555 ChemDiv3_009609 CCc1ccc(cc1)C2CC(=O)N3CN(CSC3=C2C#N)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E18 compound treatment 0.255 -0.0174 -0.54 0.247 -0.021 -0.76 -0.926 -0.9862 3121556 ChemDiv3_009610 CC(C)CCNC(=O)c1cn(C)c2ccc(cc2c1=O)S(=O)(=O)N3CCC(C)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E19 compound treatment 0.212 -0.0604 -1.89 0.209 -0.059 -2.15 -2.8564 -0.998 3029840 ChemDiv3_009611 CC(C)c1ccc2nc(Nc3nc4ccc(NC(=O)C)cc4s3)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E20 compound treatment 0.269 -0.0034 -0.11 0.195 -0.073 -2.66 -1.9548 -0.7348 3121557 ChemDiv3_009612 CCn1cc(C(=O)NCC(OC)OC)c(=O)c2cc(ccc12)S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E21 compound treatment 0.197 -0.0754 -2.36 0.227 -0.041 -1.49 -2.7251 -0.9756 3029900 ChemDiv3_009613 C1Oc2cc3nc(Nc4nccs4)sc3cc2O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E22 compound treatment 0.264 -0.0084 -0.26 0.262 -0.006 -0.22 -0.3405 -0.9957 3121558 ChemDiv3_009614 O=C(N1CCN(CC1)c2ccccc2)c3ccc(CS(=O)c4ccccc4)o3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E23 mock treatment 0.219 -0.0534 -1.67 0.275 0.007 0.25 -1.0022 -0.5925 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 E24 positive control -0.002 -0.274 -8.59 0.0 -0.268 -9.76 -12.9759 -0.998 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F01 compound treatment 0.252 -0.0204 -0.64 0.24 -0.028 -1.02 -1.1726 -0.9746 3121559 ChemDiv3_009615 CC(CCc1ccccc1)NC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F02 compound treatment 0.268 -0.0044 -0.14 0.26 -0.008 -0.29 -0.3034 -0.9416 3029905 ChemDiv3_009616 COC(CNC(=O)c1cc(C)nn1c2ccccc2)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F03 compound treatment 0.268 -0.0044 -0.14 0.24 -0.028 -1.02 -0.8183 -0.7954 3121560 ChemDiv3_009617 CC(NC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F04 compound treatment 0.211 -0.0614 -1.92 0.097 -0.171 -6.23 -5.7622 -0.8843 3029908 ChemDiv3_009618 CC(C)NC(=O)C1=C(C)C(=O)OC21CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F05 compound treatment 0.203 -0.0694 -2.17 0.269 0.001 0.04 -1.5109 -0.6952 3121561 ChemDiv3_009619 COc1ccc(cc1OC)c2nc(CN3CCC(CC3)C(=O)NC(C)C)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F06 compound treatment 0.213 -0.0594 -1.86 0.257 -0.011 -0.4 -1.5985 -0.8401 3029911 ChemDiv3_009620 CC1=C(C(=O)N(CC2CCCO2)CC3CCC=CC3)C4(CCCCC4)OC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F07 compound treatment 0.253 -0.0194 -0.61 0.263 -0.005 -0.18 -0.5583 -0.8803 3121562 ChemDiv3_009621 COc1ccc(CCNC(=O)C2CCN(Cc3nc(oc3C)c4ccccc4F)CC2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F08 compound treatment 0.265 -0.0074 -0.23 0.282 0.014 0.51 0.1966 0.3511 3121563 ChemDiv3_009622 Cc1nn2c(cc(C)nc2c1c3ccc(Cl)cc3)N4CCC(CC4)C(=O)Nc5cccnc5Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F09 compound treatment 0.258 -0.0144 -0.45 0.254 -0.014 -0.51 -0.6793 -0.9981 3029916 ChemDiv3_009623 CCc1ccc(cc1)c2nc(CSCC(=O)N3CCc4ccccc34)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F10 compound treatment 0.261 -0.0114 -0.36 0.259 -0.009 -0.33 -0.4841 -0.9991 3121564 ChemDiv3_009624 CN(C1CCCCC1)C(=O)c2sc3nc(cn3c2C)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F11 compound treatment 0.241 -0.0314 -0.98 0.236 -0.032 -1.17 -1.5192 -0.9964 3029919 ChemDiv3_009625 CC1CCCCC1N(C)C2CCN(CCNC(=O)/C=C/c3ccccc3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F12 compound treatment 0.236 -0.0364 -1.14 0.231 -0.037 -1.35 -1.7586 -0.9965 3121565 ChemDiv3_009626 CCOc1ccccc1C(=O)NCc2ccc3[nH]c(C)cc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F13 compound treatment 0.271 -0.0014 -0.04 0.208 -0.06 -2.18 -1.5758 -0.7212 3121566 ChemDiv3_009627 Cc1oc(nc1CS(=O)CC(=O)NCc2cccs2)c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F14 compound treatment 0.253 -0.0194 -0.61 0.268 0.0 0.0 -0.4296 -0.7071 3030556 ChemDiv3_009628 Cc1cc2cc(CNC(=O)C3CCCCC3)ccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F15 compound treatment 0.258 -0.0144 -0.45 0.26 -0.008 -0.29 -0.5248 -0.9776 3121567 ChemDiv3_009629 CCN1CCN(CC1)C(=O)CS(=O)Cc2nc(oc2C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F16 compound treatment 0.188 -0.0844 -2.64 0.231 -0.037 -1.35 -2.8214 -0.9511 3121568 ChemDiv3_009630 Cc1cc2cc(CNC(=O)Cc3cccc4ccccc34)ccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F17 compound treatment 0.229 -0.0434 -1.36 0.226 -0.042 -1.53 -2.0423 -0.9983 3030560 ChemDiv3_009631 Fc1ccc(CN2C(=O)c3ccccc3S(=O)c4ccc(cc24)C(=O)NCCc5ccccc5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F18 compound treatment 0.25 -0.0224 -0.7 0.244 -0.024 -0.87 -1.1139 -0.9941 3121569 ChemDiv3_009632 COc1cc(/C=C\C(=O)NCc2ccc3[nH]c4CCCCc4c3c2)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F19 compound treatment 0.276 0.0036 0.11 0.224 -0.044 -1.6 -1.0531 -0.6557 3030600 ChemDiv3_009633 CCN1C(=O)c2ccccc2S(=O)(=O)c3ccc(cc13)C(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F20 compound treatment 0.233 -0.0394 -1.23 0.226 -0.042 -1.53 -1.9538 -0.9943 3121570 ChemDiv3_009634 O=S(=O)(NCc1ccc2[nH]c3CCCCc3c2c1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F21 compound treatment 0.246 -0.0264 -0.83 0.255 -0.013 -0.47 -0.9193 -0.965 3121571 ChemDiv3_009635 O=C(N1CCCCC1)c2ccc3c(c2)N(Cc4ccccc4)C(=O)c5ccccc5S3(=O)=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F22 compound treatment 0.173 -0.0994 -3.11 0.219 -0.049 -1.78 -3.4625 -0.9651 3030607 ChemDiv3_009636 S=C(NCc1ccc2[nH]c3CCCCc3c2c1)Nc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F23 mock treatment 0.27 -0.0024 -0.08 0.275 0.007 0.25 0.1271 0.4783 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 F24 positive control 0.001 -0.271 -8.5 -0.001 -0.269 -9.79 -12.9353 -0.9975 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G01 compound treatment 0.26 -0.0124 -0.39 0.258 -0.01 -0.36 -0.532 -0.9995 3121572 ChemDiv3_009637 O=C(NCc1cccs1)C(NS(=O)(=O)c2cccc3nsnc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G02 compound treatment 0.245 -0.0274 -0.86 0.262 -0.006 -0.22 -0.7612 -0.8597 3030611 ChemDiv3_009638 C1COc2cc3sc(nc3cc2O1)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G03 compound treatment 0.14 -0.132 -4.15 0.13 -0.138 -5.02 -6.4847 -0.9954 3121747 ChemDiv3_009639 C=CCn1c(=O)n(Cc2ccccc2C#N)c3cc(ccc3c1=O)C(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G04 compound treatment 0.199 -0.0734 -2.3 0.23 -0.038 -1.38 -2.6036 -0.9705 3030665 ChemDiv3_009640 CN(C(=O)c1cc2c(nn(C)c2s1)c3ccc(Cl)cc3)c4cc(Cl)ccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G05 compound treatment 0.214 -0.0584 -1.83 0.276 0.008 0.29 -1.0871 -0.5871 1628704 ChemDiv3_009641 O=C(CCn1c(=O)oc2ccccc12)NCCC3=CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G06 compound treatment 0.289 0.0166 0.52 0.267 -0.001 -0.04 0.3418 0.656 3121748 ChemDiv3_009642 CCN(CC)C(=O)CSc1c2CCCCc2nc3ccc(Cl)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G07 compound treatment 0.263 -0.0094 -0.29 0.277 0.009 0.33 0.0236 0.0535 3030670 ChemDiv3_009643 CCN(C(=O)CCn1c(=O)sc2ccccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G08 compound treatment 0.269 -0.0034 -0.11 0.272 0.004 0.15 0.0277 0.1536 3121749 ChemDiv3_009644 Clc1ccc(cc1)n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G09 compound treatment 0.268 -0.0044 -0.14 0.265 -0.003 -0.11 -0.1747 -0.9934 3121750 ChemDiv3_009645 CCC(Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N)C(=O)Nc3cccc(OC)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G10 compound treatment 0.247 -0.0254 -0.8 0.277 0.009 0.33 -0.3307 -0.3844 3030674 ChemDiv3_009646 CCOC(=O)c1cn(CC(=O)Nc2ccccc2)nn1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G11 compound treatment 0.25 -0.0224 -0.7 0.259 -0.009 -0.33 -0.7277 -0.9399 3121751 ChemDiv3_009647 Cn1c(cc2c(=O)[nH]c3ccccc3c12)C(=O)NCCCN4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G12 compound treatment 0.274 0.0016 0.05 0.122 -0.146 -5.32 -3.7236 -0.7004 3030677 ChemDiv3_009648 CCc1ccc(NC(=O)CN(c2ccc3OCOc3c2)S(=O)(=O)c4c(C)noc4C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G13 compound treatment 0.187 -0.0854 -2.67 0.18 -0.088 -3.2 -4.1567 -0.996 3121752 ChemDiv3_009649 CN(CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2s1)Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G14 compound treatment 0.253 -0.0194 -0.61 0.266 -0.002 -0.07 -0.4811 -0.7862 1173384 ChemDiv3_009650 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G15 compound treatment 0.136 -0.136 -4.27 0.268 0.0 0.0 -3.0202 -0.7071 3121753 ChemDiv3_009651 CC1CCN(CC1)C(=O)CSc2c3CCCCc3nc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G16 compound treatment 0.27 -0.0024 -0.08 0.271 0.003 0.11 0.0241 0.1818 3121754 ChemDiv3_009652 CCCN(CCC)C(=O)c1cn(C)c2ccc(cc2c1=O)S(=O)(=O)N(CC)CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G17 compound treatment 0.264 -0.0084 -0.26 0.25 -0.018 -0.66 -0.6494 -0.9196 3030731 ChemDiv3_009653 CN1CSC2=C(C#N)C(CC(=O)N2C1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G18 compound treatment 0.271 -0.0014 -0.04 0.118 -0.15 -5.46 -3.893 -0.7128 3121755 ChemDiv3_009654 CCn1cc(C(=O)N2CCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G19 compound treatment 0.256 -0.0164 -0.51 0.256 -0.012 -0.44 -0.6721 -0.9968 3030735 ChemDiv3_009655 CC(C)c1ccc2nc(Nc3nc4ccc(cc4s3)S(=O)(=O)C)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G20 compound treatment 0.264 -0.0084 -0.26 0.263 -0.005 -0.18 -0.3147 -0.9838 3121756 ChemDiv3_009656 CCn1cc(C(=O)NC2CCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G21 compound treatment 0.145 -0.127 -3.99 0.272 0.004 0.15 -2.7179 -0.6808 3030738 ChemDiv3_009657 COc1cccc2sc(nc12)N3CCc4ccccc4C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G22 compound treatment 0.271 -0.0014 -0.04 0.263 -0.005 -0.18 -0.1597 -0.853 3121757 ChemDiv3_009658 O=C(NCc1ccccc1)c2ccc(CS(=O)c3ccccc3)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G23 mock treatment 0.293 0.0206 0.65 0.262 -0.006 -0.22 0.3016 0.4429 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 G24 positive control 0.001 -0.271 -8.5 0.001 -0.267 -9.72 -12.8838 -0.9978 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H01 compound treatment 0.155 -0.117 -3.68 0.244 -0.024 -0.87 -3.2174 -0.8515 3121758 ChemDiv3_009659 Brc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)NCCN3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H02 compound treatment 0.203 -0.0694 -2.17 0.215 -0.053 -1.93 -2.9012 -0.9982 3029701 ChemDiv3_009660 CC(C)c1ccc(NC(=O)c2cc(C)nn2c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H03 compound treatment 0.27 -0.0024 -0.08 0.228 -0.04 -1.46 -1.083 -0.7426 3121759 ChemDiv3_009661 COc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H04 compound treatment 0.161 -0.111 -3.49 0.257 -0.011 -0.4 -2.7498 -0.7832 3029705 ChemDiv3_009662 CCCNC(=O)C1=C(C)C(=O)OC21CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H05 compound treatment 0.274 0.0016 0.05 0.263 -0.005 -0.18 -0.0933 -0.4941 3121760 ChemDiv3_009663 Cc1oc(nc1CN2CCC(CC2)C(=O)NC3CCCC3)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H06 compound treatment 0.291 0.0186 0.58 0.257 -0.011 -0.4 0.1286 0.182 3029709 ChemDiv3_009664 COC(CNc1cc(C)nc2c(c(C)nn12)c3ccccc3OC)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H07 compound treatment 0.272 -4.0E-4 -0.01 0.273 0.005 0.18 0.1199 0.6569 3121761 ChemDiv3_009665 Cc1oc(nc1CN2CCCC(C2)C(=O)NCCc3ccc(C)cc3)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H08 compound treatment 0.262 -0.0104 -0.33 0.266 -0.002 -0.07 -0.2818 -0.8444 3029714 ChemDiv3_009666 Cc1nn2c(cc(C)nc2c1c3ccc(Cl)cc3)N4CCC(CC4)C(=O)N5CCOCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H09 compound treatment 0.235 -0.0374 -1.17 0.276 0.008 0.29 -0.6221 -0.5155 3029766 ChemDiv3_009667 CCc1ccc(cc1)c2nc(CSCC(=O)N3CCc4ccccc4C3)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H10 compound treatment 0.293 0.0206 0.65 0.257 -0.011 -0.4 0.1729 0.2277 3121762 ChemDiv3_009668 CC1CCN(CC1)C(=O)c2sc3nc(cn3c2C)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H11 compound treatment 0.244 -0.0284 -0.89 0.122 -0.146 -5.32 -4.3879 -0.8141 3121763 ChemDiv3_009669 CC1CCCCC1N(C)C2CCN(CCCNC(=O)/C=C/c3cccc(c3)C(F)(F)F)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H12 compound treatment 0.258 -0.0144 -0.45 0.241 -0.027 -0.98 -1.014 -0.9375 3029773 ChemDiv3_009670 CCOc1cc(cc(OCC)c1OCC)C(=O)NCc2ccc3[nH]c(C)cc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H13 compound treatment 0.259 -0.0134 -0.42 0.258 -0.01 -0.36 -0.5542 -0.9975 3121764 ChemDiv3_009671 Cc1oc(nc1CS(=O)CC(=O)NCCC2=CCCCC2)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H14 compound treatment 0.14 -0.132 -4.15 0.254 -0.014 -0.51 -3.2921 -0.7881 3029778 ChemDiv3_009672 Cc1cc2cc(CNC(=O)CCC3CCCCC3)ccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H15 compound treatment 0.263 -0.0094 -0.29 0.268 0.0 0.0 -0.2081 -0.7071 3121765 ChemDiv3_009673 CCOC(=O)N1CCC(CC1)NC(=O)CS(=O)(=O)Cc2nc(oc2C)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H16 compound treatment 0.25 -0.0224 -0.7 0.243 -0.025 -0.91 -1.1397 -0.9917 3029780 ChemDiv3_009674 O=C(CCC1CCCC1)NCc2ccc3[nH]c4CCCCc4c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H17 compound treatment 0.246 -0.0264 -0.83 0.138 -0.13 -4.73 -3.9316 -0.8182 3121766 ChemDiv3_009675 Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)c4ccc(cc24)C(=O)N5CCCCCC5)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H18 compound treatment 0.253 -0.0194 -0.61 0.236 -0.032 -1.17 -1.2535 -0.9539 3029842 ChemDiv3_009676 Clc1ccc(OCC(=O)NCc2ccc3[nH]c4CCCCc4c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H19 compound treatment 0.276 0.0036 0.11 0.267 -0.001 -0.04 0.054 0.4555 3029843 ChemDiv3_009677 CCN1C(=O)c2ccccc2S(=O)(=O)c3ccc(cc13)C(=O)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H20 compound treatment 0.179 -0.0934 -2.92 0.245 -0.023 -0.84 -2.6602 -0.8744 3121767 ChemDiv3_009678 Cc1cc2cc(CNC(=S)NCc3ccccc3)ccc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H21 compound treatment 0.245 -0.0274 -0.86 0.259 -0.009 -0.33 -0.8384 -0.9129 3121768 ChemDiv3_009679 Fc1ccc(CN2C(=O)CS(=O)c3ccc(cc23)C(=O)Nc4ccccc4Br)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H22 compound treatment 0.242 -0.0304 -0.95 0.243 -0.025 -0.91 -1.3168 -0.9998 3029851 ChemDiv3_009680 Cc1cc2cc(CNC(=O)Nc3cccc(Cl)c3)ccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H23 mock treatment 0.292 0.0196 0.61 0.22 -0.048 -1.75 -0.8019 -0.4329 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 H24 positive control 0.001 -0.271 -8.5 0.001 -0.267 -9.72 -12.8838 -0.9978 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I01 compound treatment 0.187 -0.0854 -2.67 0.123 -0.145 -5.28 -5.6242 -0.9503 3121769 ChemDiv3_009681 O=C(NCc1ccccc1)C(Cc2ccccc2)NS(=O)(=O)c3cccc4nsnc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I02 compound treatment 0.254 -0.0184 -0.58 0.174 -0.094 -3.42 -2.8276 -0.8147 3029855 ChemDiv3_009682 COc1ccc(cc1Cl)n2nc(C(=O)Nc3cc(C)on3)c4c5ccccc5n(C)c4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I03 compound treatment 0.244 -0.0284 -0.89 0.26 -0.008 -0.29 -0.8348 -0.8921 3121770 ChemDiv3_009683 Cc1ccccc1Cn2c(=O)n(Cc3ccco3)c(=O)c4ccc(cc24)C(=O)NC5CCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I04 compound treatment 0.165 -0.107 -3.36 0.191 -0.077 -2.8 -4.3606 -0.9959 3121771 ChemDiv3_009684 CCN(C(=O)c1cc2c(nn(C)c2s1)c3ccc(Cl)cc3)c4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I05 compound treatment 0.284 0.0116 0.36 0.274 0.006 0.22 0.4113 0.9704 3029925 ChemDiv3_009685 COc1ccc(CCNC(=O)CCn2c(=O)oc3ccccc23)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I06 compound treatment 0.271 -0.0014 -0.04 0.251 -0.017 -0.62 -0.4687 -0.7553 3121772 ChemDiv3_009686 Cc1cccc(CCNC(=O)CSc2c3CCCCc3nc4ccc(Cl)cc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I07 compound treatment 0.256 -0.0164 -0.51 0.258 -0.01 -0.36 -0.6206 -0.9858 3029930 ChemDiv3_009687 CCc1ccccc1NC(=O)CCn2c(=O)sc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I08 compound treatment 0.265 -0.0074 -0.23 0.265 -0.003 -0.11 -0.2411 -0.9411 3121957 ChemDiv3_009688 O=C(N(CN1CCCC1=O)c2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I09 compound treatment 0.228 -0.0444 -1.39 0.237 -0.031 -1.13 -1.7813 -0.9947 3029932 ChemDiv3_009689 COC(=O)c1sc2nc(SCC(=O)N(C)c3ccccc3)n(N)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I10 compound treatment 0.263 -0.0094 -0.29 0.175 -0.093 -3.39 -2.6026 -0.7657 3121958 ChemDiv3_009690 CC1Cc2ccccc2N1C(=O)C3CCN(CC3)S(=O)(=O)c4c(C)noc4/C=C/c5ccco5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I11 compound treatment 0.246 -0.0264 -0.83 0.215 -0.053 -1.93 -1.9491 -0.9284 3121959 ChemDiv3_009691 COc1ccc(Br)cc1CNC(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I12 compound treatment 0.272 -4.0E-4 -0.01 0.255 -0.013 -0.47 -0.3436 -0.7256 3029937 ChemDiv3_009692 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N(CC=C)C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I13 compound treatment 0.212 -0.0604 -1.89 0.261 -0.007 -0.25 -1.5176 -0.7952 3121960 ChemDiv3_009693 Cc1cccc(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I14 compound treatment 0.244 -0.0284 -0.89 0.262 -0.006 -0.22 -0.7833 -0.8554 3029940 ChemDiv3_009694 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I15 compound treatment 0.257 -0.0154 -0.48 0.254 -0.014 -0.51 -0.7014 -0.9996 3031103 ChemDiv3_009695 O=C(CSc1c2CCCCc2nc3ccccc13)N4CCCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I16 compound treatment 0.273 6.0E-4 0.02 0.19 -0.078 -2.84 -1.995 -0.7024 3031104 ChemDiv3_009696 Cn1cc(C(=O)N2CCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I17 compound treatment 0.253 -0.0194 -0.61 0.253 -0.015 -0.55 -0.8158 -0.9986 3031105 ChemDiv3_009697 O=C1CC(C(=C2SCN(Cc3ccccc3)CN12)C#N)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I18 compound treatment 0.268 -0.0044 -0.14 0.255 -0.013 -0.47 -0.4321 -0.8765 3031106 ChemDiv3_009698 CCn1cc(C(=O)N2CCN(C)CC2)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I19 compound treatment 0.176 -0.0964 -3.02 0.217 -0.051 -1.86 -3.4476 -0.9728 3031107 ChemDiv3_009699 CCOC(=O)c1sc(Nc2nc3ccc(OC)cc3s2)cc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I20 compound treatment 0.259 -0.0134 -0.42 0.265 -0.003 -0.11 -0.3739 -0.8624 3031108 ChemDiv3_009700 CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(ccc12)S(=O)(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I21 compound treatment 0.257 -0.0154 -0.48 0.276 0.008 0.29 -0.135 -0.2396 3031109 ChemDiv3_009701 COc1cccc2sc(nc12)N(C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I22 compound treatment 0.264 -0.0084 -0.26 0.234 -0.034 -1.24 -1.0614 -0.8386 3121961 ChemDiv3_009702 COC(CNC(=O)c1ccc(CS(=O)c2ccccc2)o1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I23 mock treatment 0.286 0.0136 0.43 0.216 -0.052 -1.89 -1.0377 -0.5347 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 I24 positive control 0.001 -0.271 -8.5 0.004 -0.264 -9.61 -12.8065 -0.9981 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J01 compound treatment 0.263 -0.0094 -0.29 0.241 -0.027 -0.98 -0.9033 -0.8802 3121962 ChemDiv3_009703 COc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J02 compound treatment 0.268 -0.0044 -0.14 0.252 -0.016 -0.58 -0.5094 -0.8509 3031110 ChemDiv3_009704 Cc1cc(C(=O)NCCCN2CCN(CC2)c3ccccc3F)n(n1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J03 compound treatment 0.253 -0.0194 -0.61 0.273 0.005 0.18 -0.3008 -0.4743 3121963 ChemDiv3_009705 COc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)NC(C)c3ccc4OCCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J04 compound treatment 0.268 -0.0044 -0.14 0.26 -0.008 -0.29 -0.3034 -0.9416 3031111 ChemDiv3_009706 CCc1cccc(NC(=O)C2=C(C)C(=O)OC32CCCCC3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J05 compound treatment 0.274 0.0016 0.05 0.277 0.009 0.33 0.2671 0.8059 3121964 ChemDiv3_009707 COC(CNC(=O)C1CCN(Cc2nc(oc2C)c3ccc(Cl)cc3)CC1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J06 compound treatment 0.293 0.0206 0.65 0.26 -0.008 -0.29 0.2502 0.3534 3121965 ChemDiv3_009708 COc1ccccc1c2c(C)nn3c(NCCCN4CCCC4=O)cc(C)nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J07 compound treatment 0.253 -0.0194 -0.61 0.255 -0.013 -0.47 -0.7643 -0.9924 3121966 ChemDiv3_009709 Cc1oc(nc1CN2CCCC(C2)C(=O)NC3CCCc4ccccc34)c5cccc(Cl)c5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J08 compound treatment 0.221 -0.0514 -1.61 0.244 -0.024 -0.87 -1.756 -0.9588 3031112 ChemDiv3_009710 O=C(NC1CCCCC1)C2N(CCCN3CCCC3=O)C(=O)Cn4cccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J09 compound treatment 0.266 -0.0064 -0.2 0.219 -0.049 -1.78 -1.4033 -0.7816 3121967 ChemDiv3_009711 CCc1ccc(cc1)c2nc(CSCC(=O)NCc3ccccc3)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J10 compound treatment 0.282 0.0096 0.3 0.238 -0.03 -1.09 -0.5598 -0.4941 3031113 ChemDiv3_009712 CCOC(=O)C1CCCN(C1)C(=O)c2sc3nc(cn3c2C)c4ccc(OC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J11 compound treatment 0.238 -0.0344 -1.08 0.25 -0.018 -0.66 -1.2251 -0.9716 3121968 ChemDiv3_009713 CC1CCCCC1N(C)C2CCN(CCCNC(=O)/C=C/c3ccccc3Cl)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J12 compound treatment 0.232 -0.0404 -1.27 0.253 -0.015 -0.55 -1.2807 -0.9295 3031114 ChemDiv3_009714 Cc1cc2cc(CNC(=O)c3ccccc3C(F)(F)F)ccc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J13 compound treatment 0.226 -0.0464 -1.45 0.25 -0.018 -0.66 -1.4908 -0.9353 3121969 ChemDiv3_009715 CC1CCCCN1CCNC(=O)CS(=O)Cc2nc(oc2C)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J14 compound treatment 0.249 -0.0234 -0.73 0.25 -0.018 -0.66 -0.9816 -0.9985 3121970 ChemDiv3_009716 Cc1cc2cc(CNC(=O)C3(CC4CC5CC(C4)C3)C5)ccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J15 compound treatment 0.256 -0.0164 -0.51 0.231 -0.037 -1.35 -1.3158 -0.9126 3031115 ChemDiv3_009717 Cc1oc(nc1CS(=O)(=O)CC(=O)NCC2CCCO2)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J16 compound treatment 0.243 -0.0294 -0.92 0.233 -0.035 -1.27 -1.5521 -0.9873 3121971 ChemDiv3_009718 Cc1ccc(cc1C)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J17 compound treatment 0.263 -0.0094 -0.29 0.26 -0.008 -0.29 -0.4141 -1.0 3121972 ChemDiv3_009719 COC(CNC(=O)c1ccc2S(=O)c3ccccc3C(=O)N(Cc4cc(C)ccc4C)c2c1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J18 compound treatment 0.25 -0.0224 -0.7 0.242 -0.026 -0.95 -1.1654 -0.9891 3031116 ChemDiv3_009720 COc1ccc(CC(=O)NCc2ccc3[nH]c4CCCCc4c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J19 compound treatment 0.201 -0.0714 -2.24 0.254 -0.014 -0.51 -1.9414 -0.8466 3121973 ChemDiv3_009721 CCN1C(=O)c2ccccc2S(=O)(=O)c3ccc(cc13)C(=O)NCCN4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J20 compound treatment 0.25 -0.0224 -0.7 0.253 -0.015 -0.55 -0.8822 -0.9923 3031117 ChemDiv3_009722 Cc1cc2cc(CNC(=S)Nc3cccc(C)c3C)ccc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J21 compound treatment 0.22 -0.0524 -1.64 0.182 -0.086 -3.13 -3.3745 -0.9545 3121974 ChemDiv3_009723 CCOc1ccc(OCC)c(NC(=O)c2ccc3S(=O)CC(=O)N(Cc4ccccc4)c3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J22 compound treatment 0.228 -0.0444 -1.39 0.192 -0.076 -2.77 -2.9399 -0.9493 3031118 ChemDiv3_009724 O=C(NCc1ccc2[nH]c3CCCCc3c2c1)Nc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J23 mock treatment 0.279 0.0066 0.21 0.265 -0.003 -0.11 0.0689 0.2947 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 J24 positive control 0.0 -0.272 -8.53 0.0 -0.268 -9.76 -12.9317 -0.9978 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K01 compound treatment 0.262 -0.0104 -0.33 0.253 -0.015 -0.55 -0.6165 -0.9695 3121975 ChemDiv3_009725 CC1=CC2=NC(=O)/C(=C\c3ccco3)/C(=N)N2O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K02 compound treatment 0.187 -0.0854 -2.67 0.235 -0.033 -1.2 -2.7406 -0.9348 3121976 ChemDiv3_009726 COc1ccc(cc1Cl)n2nc(C(=O)NCc3ccc(C)cc3)c4c5ccccc5n(C)c4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K03 compound treatment 0.245 -0.0274 -0.86 0.248 -0.02 -0.73 -1.1216 -0.9967 3031119 ChemDiv3_009727 Cc1ccccc1Cn2c(=O)n(Cc3ccco3)c(=O)c4ccc(cc24)C(=O)NCCc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K04 compound treatment 0.273 6.0E-4 0.02 0.264 -0.004 -0.15 -0.0897 -0.6108 3121977 ChemDiv3_009728 COc1ccccc1NC(=O)CSc2c3CCCc3nc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K05 compound treatment 0.291 0.0186 0.58 0.286 0.018 0.66 0.8753 0.9983 3031120 ChemDiv3_009729 CN(C(=O)CCn1c(=O)oc2ccccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K06 compound treatment 0.274 0.0016 0.05 0.255 -0.013 -0.47 -0.2993 -0.6288 3121978 ChemDiv3_009730 Clc1cccc(c1)N2CCN(CC2)c3c4CCCc4nc5ccc(Cl)cc35 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K07 compound treatment 0.247 -0.0254 -0.8 0.214 -0.054 -1.97 -1.9527 -0.9207 3121979 ChemDiv3_009731 N=c1oc2c3CCCN4CCCc(cc2cc1C(=O)Nc5ccc(C#N)cc5)c43 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K08 compound treatment 0.234 -0.0384 -1.2 0.277 0.009 0.33 -0.6185 -0.4963 3031121 ChemDiv3_009732 COc1ccccc1N(CN2CCCC2=O)C(=O)COc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K09 compound treatment 0.269 -0.0034 -0.11 0.175 -0.093 -3.39 -2.4697 -0.729 3121980 ChemDiv3_009733 CCOC(=O)c1sc2nc(SCC(=O)Nc3ccc(OCC)cc3)n(N)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K10 compound treatment 0.28 0.0076 0.24 0.262 -0.006 -0.22 0.0138 0.0427 3031122 ChemDiv3_009734 Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N3CCC(CC3)C(=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K11 compound treatment 0.269 -0.0034 -0.11 0.262 -0.006 -0.22 -0.2298 -0.9454 3121981 ChemDiv3_009735 Cn1c(=O)c2cc(sc2c3ccccc13)C(=O)Nc4cccc(c4)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K12 compound treatment 0.222 -0.0504 -1.58 0.257 -0.011 -0.4 -1.3992 -0.8593 3031123 ChemDiv3_009736 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K13 compound treatment 0.278 0.0056 0.18 0.266 -0.002 -0.07 0.0725 0.3818 3121982 ChemDiv3_009737 CCOC(=O)N1CCC(CC1)NC(=O)c2cc3c(nn(C)c3s2)c4ccccc4F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K14 compound treatment 0.259 -0.0134 -0.42 0.275 0.007 0.25 -0.1165 -0.2372 3031124 ChemDiv3_009738 Cc1cccc(NS(=O)(=O)c2ccc3n(C)c(=O)oc3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K15 compound treatment 0.258 -0.0144 -0.45 0.152 -0.116 -4.22 -3.3055 -0.7782 3122163 ChemDiv3_009739 O=C(CSc1c2CCCCc2nc3ccccc13)NCc4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K16 compound treatment 0.272 -4.0E-4 -0.01 0.269 0.001 0.04 0.0169 0.4386 3122164 ChemDiv3_009740 Cn1cc(C(=O)NCCc2ccccc2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K17 compound treatment 0.26 -0.0124 -0.39 0.25 -0.018 -0.66 -0.738 -0.9688 3031125 ChemDiv3_009741 COc1ccccc1C2CC(=O)N3CN(CSC3=C2C#N)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K18 compound treatment 0.199 -0.0734 -2.3 0.247 -0.021 -0.76 -2.1659 -0.8942 3122165 ChemDiv3_009742 CCn1cc(C(=O)NCc2ccccc2Cl)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K19 compound treatment 0.202 -0.0704 -2.2 0.24 -0.028 -1.02 -2.2797 -0.9386 1618758 ChemDiv3_009743 COc1ccc2nc(Nc3ccccc3)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K20 compound treatment 0.278 0.0056 0.18 0.267 -0.001 -0.04 0.0982 0.5486 3122166 ChemDiv3_009744 CCC(C)NC(=O)c1cn(CC)c2ccc(cc2c1=O)S(=O)(=O)N3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K21 compound treatment 0.257 -0.0154 -0.48 0.148 -0.12 -4.37 -3.4306 -0.7804 3031126 ChemDiv3_009745 Clc1cccc2sc(nc12)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K22 compound treatment 0.267 -0.0054 -0.17 0.167 -0.101 -3.68 -2.72 -0.7388 3122167 ChemDiv3_009746 O=C(NCCCN1CCCC1)c2ccc(CS(=O)c3ccccc3)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K23 mock treatment 0.291 0.0186 0.58 0.282 0.014 0.51 0.7723 0.9978 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 K24 positive control 0.002 -0.27 -8.47 0.0 -0.268 -9.76 -12.8874 -0.9975 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L01 compound treatment 0.264 -0.0084 -0.26 0.259 -0.009 -0.33 -0.4177 -0.9941 3031127 ChemDiv3_009747 CCOC(=O)N1CCC(CC1)NC(=O)c2ccc(CS(=O)(=O)c3ccc(OC)cc3)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L02 compound treatment 0.254 -0.0184 -0.58 0.267 -0.001 -0.04 -0.4332 -0.7503 3122168 ChemDiv3_009748 CCOc1ccc(CCNC(=O)C2=C(C)C(=O)OC32CCC(C)CC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L03 compound treatment 0.268 -0.0044 -0.14 0.271 0.003 0.11 -0.0202 -0.1148 3122169 ChemDiv3_009749 FC(F)(F)c1cccc(c1)S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L04 compound treatment 0.262 -0.0104 -0.33 0.262 -0.006 -0.22 -0.3848 -0.9811 3031128 ChemDiv3_009750 CC1=C(C(=O)Nc2ccc(C)cc2)C3(CCCCC3)OC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L05 compound treatment 0.275 0.0026 0.08 0.274 0.006 0.22 0.2121 0.9095 3122170 ChemDiv3_009751 CC(CCc1ccccc1)NC(=O)C2CCN(Cc3nc(oc3C)c4ccc(Cl)cc4)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L06 compound treatment 0.27 -0.0024 -0.08 0.252 -0.016 -0.58 -0.4651 -0.7918 3031129 ChemDiv3_009752 CCCN(CCC)CCNc1cc(C)nc2c(c(C)nn12)c3ccccc3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L07 compound treatment 0.213 -0.0594 -1.86 0.238 -0.03 -1.09 -2.0876 -0.9678 3122171 ChemDiv3_009753 CCOC(=O)N1CCC(CC1)NC(=O)C2CCCN(Cc3nc(oc3C)c4cccc(C)c4)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L08 compound treatment 0.263 -0.0094 -0.29 0.218 -0.05 -1.82 -1.4955 -0.8109 3031130 ChemDiv3_009754 CCCN(CCC)C(=O)c1sc2nc(cn2c1C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L09 compound treatment 0.271 -0.0014 -0.04 0.243 -0.025 -0.91 -0.6747 -0.7403 3122172 ChemDiv3_009755 CCc1ccc(cc1)c2nc(CSCC(=O)NC3CC3)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L10 compound treatment 0.276 0.0036 0.11 0.253 -0.015 -0.55 -0.3065 -0.5496 3122173 ChemDiv3_009756 COc1ccc(cc1)c2cn3c(C)c(sc3n2)C(=O)N4CCN(CC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L11 compound treatment 0.201 -0.0714 -2.24 0.247 -0.021 -0.76 -2.1216 -0.8979 3031131 ChemDiv3_009757 CN(C1CCCC1)C2CCN(CC2)C(=O)CNC(=O)/C=C/c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L12 compound treatment 0.236 -0.0364 -1.14 0.232 -0.036 -1.31 -1.7329 -0.9976 3122174 ChemDiv3_009758 Cc1cc2cc(CNC(=O)c3ccc4ccccc4c3)ccc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L13 compound treatment 0.273 6.0E-4 0.02 0.261 -0.007 -0.25 -0.1669 -0.6532 3122175 ChemDiv3_009759 Cc1oc(nc1CS(=O)CC(=O)N2CCC3(CC2)OCCO3)c4ccccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L14 compound treatment 0.25 -0.0224 -0.7 0.21 -0.058 -2.11 -1.9893 -0.8939 3031132 ChemDiv3_009760 Cc1cc2cc(CNC(=O)c3ccc(C)cc3)ccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L15 compound treatment 0.253 -0.0194 -0.61 0.209 -0.059 -2.15 -1.9486 -0.8728 3122176 ChemDiv3_009761 COc1cccc(c1)c2nc(CS(=O)(=O)CC(=O)Nc3ccccc3C)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L16 compound treatment 0.237 -0.0354 -1.11 0.231 -0.037 -1.35 -1.7365 -0.9953 3031133 ChemDiv3_009762 COc1ccccc1C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L17 compound treatment 0.264 -0.0084 -0.26 0.261 -0.007 -0.25 -0.3662 -0.9999 3122177 ChemDiv3_009763 CCN1C(=O)c2ccccc2S(=O)c3ccc(cc13)C(=O)N(C)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L18 compound treatment 0.217 -0.0554 -1.73 0.24 -0.028 -1.02 -1.9476 -0.9679 3031134 ChemDiv3_009764 Clc1ccc(CC(=O)NCc2ccc3[nH]c4CCCCc4c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L19 compound treatment 0.244 -0.0284 -0.89 0.239 -0.029 -1.06 -1.3755 -0.9964 3122178 ChemDiv3_009765 CCCN(CCC)C(=O)c1ccc2c(c1)N(Cc3ccccc3F)C(=O)c4ccccc4S2(=O)=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L20 compound treatment 0.226 -0.0464 -1.45 0.173 -0.095 -3.46 -3.4733 -0.9258 3031135 ChemDiv3_009766 COc1ccc(OC)c(NC(=S)NCc2ccc3[nH]c(C)cc3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L21 compound treatment 0.255 -0.0174 -0.54 0.231 -0.037 -1.35 -1.3379 -0.9206 3122179 ChemDiv3_009767 O=C(N1CCCCC1)c2ccc3S(=O)CC(=O)N(Cc4ccccc4)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L22 compound treatment 0.268 -0.0044 -0.14 0.263 -0.005 -0.18 -0.2262 -0.9906 3122180 ChemDiv3_009768 Cn1c(=O)cc(OCC(=O)NCCC2=CCCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L23 mock treatment 0.226 -0.0464 -1.45 0.272 0.004 0.15 -0.9244 -0.6331 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 L24 positive control 0.0 -0.272 -8.53 0.001 -0.267 -9.72 -12.9059 -0.9979 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M01 compound treatment 0.223 -0.0494 -1.55 0.241 -0.027 -0.98 -1.789 -0.9761 3031281 ChemDiv3_009769 COc1cccc(CN2CCN(Cc3ccc(F)cc3)C2c4ccc(SC)cc4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M02 compound treatment 0.145 -0.127 -3.99 0.15 -0.118 -4.3 -5.859 -0.9993 3031282 ChemDiv3_009770 CCc1ccc(Nc2c3CCCc3nc4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M03 compound treatment 0.272 -4.0E-4 -0.01 0.274 0.006 0.22 0.1456 0.6655 3031284 ChemDiv3_009771 CC(C)CN(CC(C)C)C(=O)CCn1c(=O)oc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M04 compound treatment 0.254 -0.0184 -0.58 0.248 -0.02 -0.73 -0.9224 -0.9933 3031285 ChemDiv3_009772 Clc1cccc(NC(=O)CSc2c3CCCc3nc4ccccc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M05 compound treatment 0.286 0.0136 0.43 0.284 0.016 0.58 0.7131 0.9881 3031287 ChemDiv3_009773 CC1Cc2ccccc2N1C(=O)CCn3c(=O)oc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M06 compound treatment 0.293 0.0206 0.65 0.208 -0.06 -2.18 -1.0887 -0.4779 3031288 ChemDiv3_009774 NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M07 compound treatment 0.158 -0.114 -3.58 0.256 -0.012 -0.44 -2.842 -0.7875 3122181 ChemDiv3_009775 CC(C1Sc2ccccc2N(Cc3cccc(Cl)c3)C1=O)C(=O)NC4CCC(C)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M08 compound treatment 0.268 -0.0044 -0.14 0.198 -0.07 -2.55 -1.8997 -0.7442 3031290 ChemDiv3_009776 CC1CC(C)CN(C1)c2nc3ccccc3c(=O)n2c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M09 compound treatment 0.272 -4.0E-4 -0.01 0.269 0.001 0.04 0.0169 0.4386 3122182 ChemDiv3_009777 Cn1c(=O)c2cc(sc2c3ccc(Cl)cc13)C(=O)NCC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M10 compound treatment 0.283 0.0106 0.33 0.269 0.001 0.04 0.2605 0.78 3031292 ChemDiv3_009778 CCCNS(=O)(=O)c1ccc2n(C)c(=O)c(=O)n(C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M11 compound treatment 0.195 -0.0774 -2.42 0.261 -0.007 -0.25 -1.894 -0.7772 3122183 ChemDiv3_009779 Cn1c(=O)c2cc(sc2c3ccccc13)C(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M12 compound treatment 0.27 -0.0024 -0.08 0.266 -0.002 -0.07 -0.1046 -0.9999 3031294 ChemDiv3_009780 COC(CN(C)S(=O)(=O)c1ccc2n(C)c(=O)oc2c1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M13 compound treatment 0.237 -0.0354 -1.11 0.245 -0.023 -0.84 -1.376 -0.9904 3122184 ChemDiv3_009781 Cn1nc(c2ccccc2F)c3cc(sc13)C(=O)NCCCN4CCN(CC4)c5ccc(F)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M14 compound treatment 0.239 -0.0334 -1.05 0.178 -0.09 -3.28 -3.0568 -0.8886 3122185 ChemDiv3_009782 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCCCN3CCN(CC3)c4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M15 compound treatment 0.227 -0.0454 -1.42 0.229 -0.039 -1.42 -2.0094 -1.0 3031297 ChemDiv3_009783 CCc1ccc(NC(=O)CSc2c3CCCCc3nc4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M16 compound treatment 0.269 -0.0034 -0.11 0.267 -0.001 -0.04 -0.101 -0.8979 3122186 ChemDiv3_009784 Cn1cc(C(=O)NCc2cccs2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M17 compound treatment 0.146 -0.126 -3.96 0.19 -0.078 -2.84 -4.807 -0.9867 3031298 ChemDiv3_009785 COc1cccc2sc(Nc3sc4CCCCc4c3C(=O)N)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M18 compound treatment 0.271 -0.0014 -0.04 0.249 -0.019 -0.69 -0.5202 -0.7504 3122187 ChemDiv3_009786 CCn1cc(C(=O)NC2CCCCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M19 compound treatment 0.279 0.0066 0.21 0.276 0.008 0.29 0.3521 0.9859 3031358 ChemDiv3_009787 COc1ccc2nc(Nc3nnc(o3)c4ccccc4)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M20 compound treatment 0.231 -0.0414 -1.3 0.186 -0.082 -2.99 -3.0279 -0.9302 3031359 ChemDiv3_009788 CCn1cc(C(=O)NCCc2ccccc2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCC(C)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M21 compound treatment 0.245 -0.0274 -0.86 0.256 -0.012 -0.44 -0.9157 -0.951 1644633 ChemDiv3_009789 CCOc1ccc2nc(sc2c1)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M22 compound treatment 0.269 -0.0034 -0.11 0.26 -0.008 -0.29 -0.2813 -0.9069 3031361 ChemDiv3_009790 Clc1ccc(cc1)S(=O)Cc2ccc(o2)C(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M23 mock treatment 0.206 -0.0664 -2.08 0.281 0.013 0.47 -1.1355 -0.5325 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 M24 positive control 0.0 -0.272 -8.53 0.002 -0.266 -9.69 -12.8802 -0.998 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N01 compound treatment 0.229 -0.0434 -1.36 0.252 -0.016 -0.58 -1.3729 -0.9285 3031362 ChemDiv3_009791 Cc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N02 compound treatment 0.276 0.0036 0.11 0.273 0.005 0.18 0.2084 0.9734 3031364 ChemDiv3_009792 CC1CCC2(CC1)OC(=O)C(=C2C(=O)N(C)Cc3ccccc3)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N03 compound treatment 0.272 -4.0E-4 -0.01 0.278 0.01 0.36 0.2486 0.6824 3031365 ChemDiv3_009793 FC(F)(F)c1cccc(c1)S(=O)(=O)Cc2ccc(o2)C(=O)NCc3ccc4OCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N04 compound treatment 0.267 -0.0054 -0.17 0.267 -0.001 -0.04 -0.1453 -0.8401 3122188 ChemDiv3_009794 CC1=C(C(=O)NC2CCCCC2)C3(CCCCC3)OC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N05 compound treatment 0.271 -0.0014 -0.04 0.259 -0.009 -0.33 -0.2627 -0.7946 3122374 ChemDiv3_009795 Cc1oc(nc1CN2CCC(CC2)C(=O)NCc3ccco3)c4ccccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N06 compound treatment 0.251 -0.0214 -0.67 0.182 -0.086 -3.13 -2.6881 -0.8394 3031367 ChemDiv3_009796 COc1ccccc1c2c(C)nn3c(NCCN4CCCCC4C)cc(C)nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N07 compound treatment 0.264 -0.0084 -0.26 0.271 0.003 0.11 -0.1088 -0.3818 3122375 ChemDiv3_009797 COc1ccc(cc1OC)c2nc(CSCC(=O)N(C)Cc3ccccc3)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N08 compound treatment 0.275 0.0026 0.08 0.226 -0.042 -1.53 -1.0238 -0.6685 3122376 ChemDiv3_009798 CCC1CCCCN1C(=O)c2sc3nc(cn3c2C)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N09 compound treatment 0.274 0.0016 0.05 0.266 -0.002 -0.07 -0.0161 -0.1818 3031371 ChemDiv3_009799 CCc1ccc(cc1)c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N10 compound treatment 0.237 -0.0354 -1.11 0.255 -0.013 -0.47 -1.1185 -0.928 3122377 ChemDiv3_009800 COc1ccc(cc1)c2cn3c(C)c(sc3n2)C(=O)N4CCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N11 compound treatment 0.265 -0.0074 -0.23 0.26 -0.008 -0.29 -0.3698 -0.9936 3031373 ChemDiv3_009801 COc1ccc(cc1)c2nc(CS(=O)CC(=O)N3CCCC3)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N12 compound treatment 0.248 -0.0244 -0.76 0.243 -0.025 -0.91 -1.1839 -0.9962 3122378 ChemDiv3_009802 Cc1cc2cc(CNC(=O)/C=C\c3ccccc3)ccc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N13 compound treatment 0.277 0.0046 0.14 0.276 0.008 0.29 0.3078 0.9473 3031374 ChemDiv3_009803 CC(C)NC(=O)CS(=O)Cc1nc(oc1C)c2ccccc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N14 compound treatment 0.252 -0.0204 -0.64 0.218 -0.05 -1.82 -1.739 -0.9013 3122379 ChemDiv3_009804 Cc1cc2cc(CNC(=O)/C=C\c3ccc4OCOc4c3)ccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N15 compound treatment 0.27 -0.0024 -0.08 0.263 -0.005 -0.18 -0.1819 -0.9234 3122380 ChemDiv3_009805 COc1cccc(c1)c2nc(CS(=O)(=O)CC(=O)NCCc3ccccc3)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N16 compound treatment 0.242 -0.0304 -0.95 0.24 -0.028 -1.02 -1.394 -0.9994 3031376 ChemDiv3_009806 COc1cccc(c1)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N17 compound treatment 0.193 -0.0794 -2.49 0.255 -0.013 -0.47 -2.0928 -0.8269 3122381 ChemDiv3_009807 CCCCN(C)C(=O)c1ccc2S(=O)c3ccccc3C(=O)N(CC)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N18 compound treatment 0.247 -0.0254 -0.8 0.235 -0.033 -1.2 -1.4121 -0.9799 3031378 ChemDiv3_009808 Cc1cccc(CC(=O)NCc2ccc3[nH]c4CCCCc4c3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N19 compound treatment 0.27 -0.0024 -0.08 0.261 -0.007 -0.25 -0.2334 -0.8782 3122382 ChemDiv3_009809 CC(C)NC(=O)c1ccc2c(c1)N(Cc3ccccc3F)C(=O)c4ccccc4S2(=O)=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N20 compound treatment 0.269 -0.0034 -0.11 0.205 -0.063 -2.29 -1.6973 -0.7391 3122383 ChemDiv3_009810 Cc1cc2cc(CNC(=S)NC(C)(C)C)ccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N21 compound treatment 0.261 -0.0114 -0.36 0.276 0.008 0.29 -0.0464 -0.1008 3031380 ChemDiv3_009811 COc1ccc(NC(=O)c2cc(C)nn2c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N22 compound treatment 0.273 6.0E-4 0.02 0.272 0.004 0.15 0.1163 0.7918 3122384 ChemDiv3_009812 Cn1c(=O)cc(OCC(=O)N2CCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N23 mock treatment 0.217 -0.0554 -1.73 0.28 0.012 0.44 -0.9177 -0.513 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 N24 positive control 0.0 -0.272 -8.53 0.001 -0.267 -9.72 -12.9059 -0.9979 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O01 compound treatment 0.271 -0.0014 -0.04 0.258 -0.01 -0.36 -0.2885 -0.7866 3122385 ChemDiv3_009813 COc1ccc(OC)c(c1)C2N(Cc3ccccc3C)CCN2Cc4ccccc4F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O02 compound treatment 0.242 -0.0304 -0.95 0.24 -0.028 -1.02 -1.394 -0.9994 3031382 ChemDiv3_009814 O=C/1NN(C(=O)\C1=C\c2ccc(SC3CCCCC3)o2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O03 compound treatment 0.278 0.0056 0.18 0.287 0.019 0.69 0.6132 0.8592 3122386 ChemDiv3_009815 O=C(CCn1c(=O)oc2ccccc12)N3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O04 compound treatment 0.26 -0.0124 -0.39 0.274 0.006 0.22 -0.1201 -0.2695 3031385 ChemDiv3_009816 CN(Cc1ccccc1)C(=O)CSc2c3CCCc3nc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O05 compound treatment 0.274 0.0016 0.05 0.242 -0.026 -0.95 -0.634 -0.6687 3031415 ChemDiv3_009817 CCc1ccc(NC(=O)CCn2c(=O)oc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O06 compound treatment 0.255 -0.0174 -0.54 0.265 -0.003 -0.11 -0.4625 -0.8323 3031417 ChemDiv3_009818 CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O07 compound treatment 0.241 -0.0314 -0.98 0.196 -0.072 -2.62 -2.549 -0.9104 3031418 ChemDiv3_009819 CC(C1Sc2ccccc2N(Cc3cccc(Cl)c3)C1=O)C(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O08 compound treatment 0.264 -0.0084 -0.26 0.269 0.001 0.04 -0.1602 -0.6035 3031420 ChemDiv3_009820 CCCCN(C)c1nc2ccccc2c(=O)n1c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O09 compound treatment 0.252 -0.0204 -0.64 0.246 -0.022 -0.8 -1.0181 -0.9937 3031422 ChemDiv3_009821 Cn1c(=O)c2cc(sc2c3ccc(Cl)cc13)C(=O)NC4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O10 compound treatment 0.25 -0.0224 -0.7 0.268 0.0 0.0 -0.496 -0.7071 3031424 ChemDiv3_009822 CSc1cccc(NS(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O11 compound treatment 0.215 -0.0574 -1.8 0.197 -0.071 -2.59 -3.099 -0.9842 3122387 ChemDiv3_009823 CCc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O12 compound treatment 0.273 6.0E-4 0.02 0.267 -0.001 -0.04 -0.0125 -0.3041 3031425 ChemDiv3_009824 CCCNS(=O)(=O)c1ccc2n(C)c(=O)oc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O13 compound treatment 0.274 0.0016 0.05 0.214 -0.054 -1.97 -1.3549 -0.6889 3122388 ChemDiv3_009825 O=C(CSc1c2CCCCc2nc3ccccc13)NCCC4=CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O14 compound treatment 0.27 -0.0024 -0.08 0.281 0.013 0.47 0.2816 0.5875 3031427 ChemDiv3_009826 CCN(c1ccc(C)c(C)c1)S(=O)(=O)c2ccc3n(C)c(=O)oc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O15 compound treatment 0.266 -0.0064 -0.2 0.273 0.005 0.18 -0.013 -0.0479 3122389 ChemDiv3_009827 COc1cccc(c1)C(=O)Nc2c3CCCCc3nc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O16 compound treatment 0.236 -0.0364 -1.14 0.268 0.0 0.0 -0.806 -0.7071 3031429 ChemDiv3_009828 Cn1cc(C(=O)NC2CCCCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O17 compound treatment 0.227 -0.0454 -1.42 0.222 -0.046 -1.67 -2.1896 -0.9967 3122390 ChemDiv3_009829 COc1cccc2sc(NCc3ccccc3)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O18 compound treatment 0.258 -0.0144 -0.45 0.251 -0.017 -0.62 -0.7565 -0.9879 3122391 ChemDiv3_009830 CCn1cc(C(=O)NCCc2ccccc2)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O19 compound treatment 0.272 -4.0E-4 -0.01 0.217 -0.051 -1.86 -1.3219 -0.7119 3031431 ChemDiv3_009831 Fc1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O20 compound treatment 0.276 0.0036 0.11 0.269 0.001 0.04 0.1055 0.8902 3122392 ChemDiv3_009832 CCn1cc(C(=O)N2CC(C)CC(C)C2)c(=O)c3cc(ccc13)S(=O)(=O)N4CC(C)CC(C)C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O21 compound treatment 0.26 -0.0124 -0.39 0.28 0.012 0.44 0.0344 0.0588 3031433 ChemDiv3_009833 Brc1ccc2nc(sc2c1)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O22 compound treatment 0.236 -0.0364 -1.14 0.271 0.003 0.11 -0.7287 -0.6364 3122393 ChemDiv3_009834 Cc1ccccc1S(=O)Cc2ccc(o2)C(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O23 mock treatment 0.288 0.0156 0.49 0.285 0.017 0.62 0.7831 0.9931 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 O24 positive control 0.001 -0.271 -8.5 0.0 -0.268 -9.76 -12.9095 -0.9976 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P01 compound treatment 0.281 0.0086 0.27 0.266 -0.002 -0.07 0.1389 0.498 3031434 ChemDiv3_009835 COC(CN(C)C(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P02 compound treatment 0.286 0.0136 0.43 0.275 0.007 0.25 0.4814 0.9699 3122394 ChemDiv3_009836 CC1CCC2(CC1)OC(=O)C(=C2C(=O)N(C)C3CCCCC3)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P03 compound treatment 0.278 0.0056 0.18 0.286 0.018 0.66 0.5874 0.8658 3031435 ChemDiv3_009837 CC(C)CCNC(=O)c1ccc(CS(=O)(=O)c2cccc(c2)C(F)(F)F)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P04 compound treatment 0.269 -0.0034 -0.11 0.267 -0.001 -0.04 -0.101 -0.8979 3122395 ChemDiv3_009838 CC1=C(C(=O)NCCCN2CCN(CC2)c3cc(Cl)ccc3C)C4(CCCCC4)OC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P05 compound treatment 0.285 0.0126 0.39 0.237 -0.031 -1.13 -0.5192 -0.4342 3122396 ChemDiv3_009839 CCc1ccc(cc1)c2nc(CN3CCC(CC3)C(=O)NC4CC4)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P06 compound treatment 0.261 -0.0114 -0.36 0.247 -0.021 -0.76 -0.7931 -0.9398 3031438 ChemDiv3_009840 COc1ccc(cc1OC)c2c(C)nn3c(NCCC4=CCCCC4)cc(C)nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P07 compound treatment 0.261 -0.0114 -0.36 0.211 -0.057 -2.08 -1.72 -0.8167 3122397 ChemDiv3_009841 Cc1oc(nc1CSCC(=O)N2CCCC2)c3ccccc3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P08 compound treatment 0.28 0.0076 0.24 0.282 0.014 0.51 0.5287 0.9398 3031441 ChemDiv3_009842 Cc1c(sc2nc(cn12)c3ccccc3)C(=O)N4CCC5(CC4)OCCO5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P09 compound treatment 0.279 0.0066 0.21 0.279 0.011 0.4 0.4294 0.9526 3122398 ChemDiv3_009843 Cc1oc(nc1CSCC(=O)N2CCCC2)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P10 compound treatment 0.224 -0.0484 -1.52 0.216 -0.052 -1.89 -2.4105 -0.9939 3122399 ChemDiv3_009844 COc1ccc(cc1)c2cn3c(C)c(sc3n2)C(=O)Nc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P11 compound treatment 0.267 -0.0054 -0.17 0.262 -0.006 -0.22 -0.274 -0.992 3031443 ChemDiv3_009845 COc1ccc(cc1)c2nc(CS(=O)CC(=O)NCC3CCCO3)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P12 compound treatment 0.257 -0.0154 -0.48 0.254 -0.014 -0.51 -0.7014 -0.9996 3122400 ChemDiv3_009846 CCOc1ccc(CC(=O)NCc2ccc3[nH]c(C)cc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P13 compound treatment 0.276 0.0036 0.11 0.214 -0.054 -1.97 -1.3106 -0.6655 3122401 ChemDiv3_009847 Cc1oc(nc1CS(=O)CC(=O)NC2CC2)c3ccccc3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P14 compound treatment 0.255 -0.0174 -0.54 0.263 -0.005 -0.18 -0.514 -0.8948 3031445 ChemDiv3_009848 COc1cc(/C=C\C(=O)NCc2ccc3n(C)c(C)cc3c2)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P15 compound treatment 0.268 -0.0044 -0.14 0.267 -0.001 -0.04 -0.1232 -0.8643 3031483 ChemDiv3_009849 COc1cccc(c1)c2nc(CS(=O)(=O)CC(=O)NC3CCCC(C)C3C)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P16 compound treatment 0.192 -0.0804 -2.52 0.243 -0.025 -0.91 -2.4239 -0.9054 3031484 ChemDiv3_009850 CCOc1ccc(cc1)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P17 compound treatment 0.268 -0.0044 -0.14 0.26 -0.008 -0.29 -0.3034 -0.9416 3031485 ChemDiv3_009851 CCN1C(=O)c2ccccc2S(=O)c3ccc(cc13)C(=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P18 compound treatment 0.238 -0.0344 -1.08 0.224 -0.044 -1.6 -1.8945 -0.9813 3031486 ChemDiv3_009852 O=C(Cc1cccs1)NCc2ccc3[nH]c4CCCCc4c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P19 compound treatment 0.276 0.0036 0.11 0.195 -0.073 -2.66 -1.7998 -0.6765 3031488 ChemDiv3_009853 CN(CCC#N)C(=O)c1ccc2c(c1)N(Cc3ccc(F)cc3)C(=O)c4ccccc4S2(=O)=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P20 compound treatment 0.247 -0.0254 -0.8 0.239 -0.029 -1.06 -1.3091 -0.9902 3122587 ChemDiv3_009854 Cc1cc2cc(CNC(=S)NCCc3ccccc3)ccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P21 compound treatment 0.263 -0.0094 -0.29 0.274 0.006 0.22 -0.0537 -0.1464 3031490 ChemDiv3_009855 Cc1cc(C(=O)Nc2cc(C)ccc2C)n(n1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P22 compound treatment 0.191 -0.0814 -2.55 0.27 0.002 0.07 -1.7509 -0.6866 3122588 ChemDiv3_009856 CN1CCN(CC1)C(=O)COc2cc(=O)n(C)c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P23 mock treatment 0.282 0.0096 0.3 0.275 0.007 0.25 0.3928 0.9966 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2028 P24 positive control 0.002 -0.27 -8.47 0.001 -0.267 -9.72 -12.8616 -0.9976 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A01 compound treatment 0.247 -0.0143 -0.45 0.24 -0.0172 -0.63 -0.7584 -0.9863 3031492 ChemDiv3_009857 COc1ccc(CCNC(=O)COc2cc(=O)n(C)c3ccccc23)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A02 compound treatment 0.271 0.00973 0.3 0.269 0.0118 0.43 0.5197 0.9858 3122589 ChemDiv3_009858 CCN(CC)C(=O)CSc1cc(=O)n(CC)c2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A03 compound treatment 0.254 -0.00727 -0.23 0.249 -0.00819 -0.3 -0.3717 -0.9911 3122590 ChemDiv3_009859 CCc1ccc(CNC(=O)COc2cc(=O)n(C)c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A04 compound treatment 0.276 0.0147 0.46 0.228 -0.0292 -1.06 -0.4253 -0.3671 3031494 ChemDiv3_009860 CCn1c(=O)cc(SCC(=O)NCCN2CCN(Cc3ccccc3)CC2)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A05 compound treatment 0.271 0.00973 0.3 0.256 -0.00119 -0.04 0.1849 0.6008 3122591 ChemDiv3_009861 CCOc1ccc(cc1)N(CC)C(=O)COc2cc(=O)n(CC)c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A06 compound treatment 0.253 -0.00827 -0.26 0.258 8.12E-4 0.03 -0.1621 -0.6222 3031496 ChemDiv3_009862 O=C(c1ccccc1)c2cn(Cc3ccccc3)c4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A07 compound treatment 0.261 -2.67E-4 -0.01 0.252 -0.00519 -0.19 -0.1395 -0.7376 3122592 ChemDiv3_009863 CCc1ccccc1NC(=O)CCCOc2cc(=O)n(C)c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A08 compound treatment 0.269 0.00773 0.24 0.253 -0.00419 -0.15 0.0634 0.2216 3122593 ChemDiv3_009864 Fc1ccc(cc1)c2cc(COCC(=O)N3CCOCC3)no2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A09 compound treatment 0.255 -0.00627 -0.2 0.262 0.00481 0.18 -0.0149 -0.0564 3031498 ChemDiv3_009865 CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NCc3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A10 compound treatment 0.259 -0.00227 -0.07 0.266 0.00881 0.32 0.1767 0.5377 3122594 ChemDiv3_009866 COc1ccc(cc1)c2cc3C(=O)CC(C)(C)Cc3n2Cc4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A11 compound treatment 0.265 0.00373 0.12 0.269 0.0118 0.43 0.3868 0.8678 3122595 ChemDiv3_009867 CCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A12 compound treatment 0.271 0.00973 0.3 0.259 0.00181 0.07 0.2622 0.8407 3031501 ChemDiv3_009868 CCc1ccc(NC(=O)c2cc(C)n[nH]2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A13 compound treatment 0.248 -0.0133 -0.42 0.24 -0.0172 -0.63 -0.7363 -0.9802 3122596 ChemDiv3_009869 O=C(NC1CCN(Cc2ccccc2)CC1)[C@H](Cc3ccccc3)N4Cc5ccccc5C4=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A14 compound treatment 0.243 -0.0183 -0.57 0.249 -0.00819 -0.3 -0.6153 -0.9539 3031503 ChemDiv3_009870 CCCSc1nnc(c2c[nH]c3ccccc23)n1CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A15 compound treatment 0.165 -0.0963 -3.01 0.248 -0.00919 -0.33 -2.3681 -0.7808 3122597 ChemDiv3_009871 COc1ccccc1NC(=O)[C@H](Cc2ccccc2)N3Cc4ccccc4C3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A16 compound treatment 0.205 -0.0563 -1.76 0.265 0.00781 0.28 -1.0447 -0.5854 3031505 ChemDiv3_009872 CN(Cc1ccccc1)C(=O)c2cc3c(Cl)nc4ccccc4c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A17 compound treatment 0.166 -0.0953 -2.98 0.261 0.00381 0.14 -2.0112 -0.6735 3122598 ChemDiv3_009873 Cc1nc2cc(nn2c(C)c1CCC(=O)N3CCc4ccccc34)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A18 compound treatment 0.16 -0.101 -3.17 0.188 -0.0692 -2.52 -4.0236 -0.9935 3031507 ChemDiv3_009874 Clc1ccc(CNC(=O)c2cc3c(Cl)nc4ccccc4c3s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A19 compound treatment 0.175 -0.0863 -2.7 0.259 0.00181 0.07 -1.8635 -0.6896 3122599 ChemDiv3_009875 Cc1nc2ncnn2c(C)c1CCC(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A20 compound treatment 0.239 -0.0223 -0.7 0.265 0.00781 0.28 -0.2919 -0.3876 3122600 ChemDiv3_009876 CCOC(=O)N1CCN(CC1)C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A21 compound treatment 0.223 -0.0383 -1.2 0.249 -0.00819 -0.3 -1.0581 -0.8569 3031509 ChemDiv3_009877 CCCNC(=O)CCc1c(C)nc2n(C)c(=O)n(C)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A22 compound treatment 0.185 -0.0763 -2.39 0.2 -0.0572 -2.08 -3.1611 -0.9977 3031546 ChemDiv3_009878 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NCC4(CCCC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A23 mock treatment 0.265 0.00373 0.12 0.266 0.00881 0.32 0.3096 0.9064 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 A24 positive control 0.0 -0.261 -8.18 0.001 -0.256 -9.33 -12.381 -0.9979 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B01 compound treatment 0.233 -0.0283 -0.89 0.248 -0.00919 -0.33 -0.8624 -0.9114 3031547 ChemDiv3_009879 CCc1ccc(NC(=O)c2cc3c(=O)n(CC)c4ccccc4c3s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B02 compound treatment 0.251 -0.0103 -0.32 0.248 -0.00919 -0.33 -0.4639 -0.9998 3031548 ChemDiv3_009880 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)Nc3cccc(CC)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B03 compound treatment 0.273 0.0117 0.37 0.272 0.0148 0.54 0.6412 0.9825 3031550 ChemDiv3_009881 CCCN(CCC)C(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B04 compound treatment 0.272 0.0107 0.34 0.258 8.12E-4 0.03 0.2586 0.7664 3031552 ChemDiv3_009882 O=C(/C=C/c1ccco1)N2CCn3c(C2)nc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B05 compound treatment 0.245 -0.0163 -0.51 0.248 -0.00919 -0.33 -0.5967 -0.9792 3031554 ChemDiv3_009883 CCN1CCCC1CNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B06 compound treatment 0.243 -0.0183 -0.57 0.248 -0.00919 -0.33 -0.641 -0.9674 3122601 ChemDiv3_009884 Fc1ccc(CN2CCCN(C2)C(=O)c3oc(=O)c4ccccc4c3c5ccccc5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B07 compound treatment 0.232 -0.0293 -0.92 0.231 -0.0262 -0.95 -1.3223 -0.9998 3031557 ChemDiv3_009885 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NCCN4CCN(Cc5ccccc5)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B08 compound treatment 0.267 0.00573 0.18 0.266 0.00881 0.32 0.3538 0.9623 3122602 ChemDiv3_009886 COc1ccc(cc1)C(=O)NC(C)C(N2CCOCC2)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B09 compound treatment 0.246 -0.0153 -0.48 0.248 -0.00919 -0.33 -0.5746 -0.9848 3031559 ChemDiv3_009887 COc1ccc2cc3c(N)nn(C(=O)c4ccncc4)c3nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B10 compound treatment 0.244 -0.0173 -0.54 0.247 -0.0102 -0.37 -0.6446 -0.9831 3122603 ChemDiv3_009888 CCN1CCN(CC1)C(C(C)NS(=O)(=O)c2ccc(C)cc2)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B11 compound treatment 0.256 -0.00527 -0.16 0.263 0.00581 0.21 0.033 0.1231 3122604 ChemDiv3_009889 CC1CCN(CC1)C(=O)C(Cc2ccccc2)NS(=O)(=O)c3ccc4n(C)c(=O)n(C)c(=O)c4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B12 compound treatment 0.207 -0.0543 -1.7 0.259 0.00181 0.07 -1.1549 -0.6791 3031560 ChemDiv3_009890 Cn1c(=O)n(C)c2nc(nc(SCc3cccc(c3)C(F)(F)F)c2c1=O)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B13 compound treatment 0.132 -0.129 -4.05 0.259 0.00181 0.07 -2.8156 -0.6955 3122605 ChemDiv3_009891 COc1cccc(NC(=O)c2ccc3c(SCC(=O)O)c4CCCCc4nc3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B14 compound treatment 0.135 -0.126 -3.95 0.235 -0.0222 -0.81 -3.3671 -0.8343 3031562 ChemDiv3_009892 CC(N1C(Nc2ccc(F)cc2)c3ccccc3C1=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B15 compound treatment 0.144 -0.117 -3.67 0.255 -0.00219 -0.08 -2.6529 -0.7223 3122606 ChemDiv3_009893 Clc1c2CCCCc2nc3cc(ccc13)C(=O)N4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B16 compound treatment 0.158 -0.103 -3.23 0.159 -0.0982 -3.58 -4.8146 -0.9987 3031563 ChemDiv3_009894 Cc1nc2c(C)cccn2c1C(Nc3ccc(F)cc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B17 compound treatment 0.236 -0.0253 -0.79 0.247 -0.0102 -0.37 -0.8218 -0.9404 3122607 ChemDiv3_009895 Clc1ccc(CCNC(=O)c2ccc3c(Cl)c4CCCCc4nc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B18 compound treatment 0.238 -0.0233 -0.73 0.241 -0.0162 -0.59 -0.9319 -0.9945 3122608 ChemDiv3_009896 COc1ccc(CN2CNc3c(C2)c(C)nn3c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B19 compound treatment 0.218 -0.0433 -1.35 0.24 -0.0172 -0.63 -1.4005 -0.9385 3031564 ChemDiv3_009897 CC1CCCCN1CCNC(=O)c2ccc3c(Cl)c4CCCCc4nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B20 compound treatment 0.245 -0.0163 -0.51 0.242 -0.0152 -0.55 -0.7512 -0.9992 3122609 ChemDiv3_009898 CCOC(=O)N1CCC(=CC1)c2c(C)[nH]c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B21 compound treatment 0.268 0.00673 0.21 0.249 -0.00819 -0.3 -0.0617 -0.169 3031566 ChemDiv3_009899 Brc1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B22 compound treatment 0.226 -0.0353 -1.1 0.228 -0.0292 -1.06 -1.5324 -0.9998 3122610 ChemDiv3_009900 Cc1ccc2[nH]c3C(CCCc3c2c1)Nc4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B23 mock treatment 0.26 -0.00127 -0.04 0.259 0.00181 0.07 0.0186 0.2418 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 B24 positive control 0.0 -0.261 -8.18 0.0 -0.257 -9.36 -12.4068 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C01 compound treatment 0.253 -0.00827 -0.26 0.273 0.0158 0.58 0.2241 0.355 3122611 ChemDiv3_009901 Cn1c(=O)cc(OCC(=O)NCC2COc3ccccc3O2)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C02 compound treatment 0.276 0.0147 0.46 0.222 -0.0352 -1.28 -0.5797 -0.4257 3031569 ChemDiv3_009902 CCn1c(=O)cc(SCC(=O)N2CCCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C03 compound treatment 0.277 0.0157 0.49 0.275 0.0178 0.65 0.807 0.9908 3122612 ChemDiv3_009903 CC(NC(=O)COc1cc(=O)n(C)c2ccccc12)c3ccc4OCCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C04 compound treatment 0.277 0.0157 0.49 0.256 -0.00119 -0.04 0.3178 0.6426 3031572 ChemDiv3_009904 CCn1c(=O)cc(SCC(=O)Nc2cccnc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C05 compound treatment 0.272 0.0107 0.34 0.273 0.0158 0.58 0.6448 0.9672 3122613 ChemDiv3_009905 CCn1c(=O)cc(OCC(=O)N(C)c2ccccc2F)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C06 compound treatment 0.199 -0.0623 -1.95 0.262 0.00481 0.18 -1.2548 -0.641 3122614 ChemDiv3_009906 Cc1cccc(Cn2cc(C(=O)c3ccc(C)c(C)c3)c(=O)c4cc5OCOc5cc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C07 compound treatment 0.26 -0.00127 -0.04 0.265 0.00781 0.28 0.1731 0.6027 3031574 ChemDiv3_009907 COc1cccc(CNC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C08 compound treatment 0.275 0.0137 0.43 0.27 0.0128 0.47 0.634 0.9992 3031614 ChemDiv3_009908 CC(C)CC(NS(=O)(=O)c1ccc2nc(C)sc2c1)C(=O)NC3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C09 compound treatment 0.265 0.00373 0.12 0.268 0.0108 0.39 0.3611 0.8791 3031615 ChemDiv3_009909 O=C(C1CCCN1S(=O)(=O)c2cccc3nsnc23)N4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C10 compound treatment 0.259 -0.00227 -0.07 0.265 0.00781 0.28 0.151 0.5149 3031616 ChemDiv3_009910 FC(F)(F)c1cccc(c1)N2CCN(CC2)C(=O)c3cc(n[nH]3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C11 compound treatment 0.224 -0.0373 -1.17 0.261 0.00381 0.14 -0.727 -0.6186 3031618 ChemDiv3_009911 CC(C)c1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C12 compound treatment 0.176 -0.0853 -2.67 0.276 0.0188 0.68 -1.4036 -0.5092 3031619 ChemDiv3_009912 CC1CC(C)CN(C1)C(=O)c2cc(C)n[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C13 compound treatment 0.236 -0.0253 -0.79 0.263 0.00581 0.21 -0.4098 -0.5004 3031620 ChemDiv3_009913 Cc1cccc(CCNC(=O)[C@H](Cc2ccccc2)N3Cc4ccccc4C3=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C14 compound treatment 0.101 -0.16 -5.02 0.271 0.0138 0.5 -3.193 -0.6331 3122795 ChemDiv3_009914 CCn1c(SCC(=O)N2CCCC2)nnc1c3c[nH]c4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C15 compound treatment 0.26 -0.00127 -0.04 0.276 0.0188 0.68 0.4563 0.665 3122796 ChemDiv3_009915 CCOc1ccc(NC(=O)[C@H](C(C)CC)N2Cc3ccccc3C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C16 compound treatment 0.29 0.0287 0.9 0.268 0.0108 0.39 0.9146 0.9313 3031622 ChemDiv3_009916 Clc1nc2ccccc2c3sc(cc13)C(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C17 compound treatment 0.242 -0.0193 -0.6 0.254 -0.00319 -0.12 -0.5087 -0.828 3122797 ChemDiv3_009917 Cc1nc2cc(nn2c(C)c1CCC(=O)Nc3ccc4OCCOc4c3)c5cccc(F)c5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C18 compound treatment 0.263 0.00173 0.05 0.26 0.00281 0.1 0.1108 0.9559 3031624 ChemDiv3_009918 CC(C)CN(CC(C)C)C(=O)c1cc2c(Cl)nc3ccccc3c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C19 compound treatment 0.239 -0.0223 -0.7 0.256 -0.00119 -0.04 -0.5236 -0.7495 3122798 ChemDiv3_009919 Cc1nc2nc(C)c(CCC(=O)NCCC3=CCCCC3)c(C)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C20 compound treatment 0.262 7.33E-4 0.02 0.268 0.0108 0.39 0.2946 0.7471 3031626 ChemDiv3_009920 CCOc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C21 compound treatment 0.281 0.0197 0.62 0.255 -0.00219 -0.08 0.3806 0.6109 3122799 ChemDiv3_009921 CCOC(=O)N1CCN(CC1)C(=O)C(CC(C)C)NS(=O)(=O)c2ccc3n(C)c(=O)oc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C22 compound treatment 0.264 0.00273 0.09 0.256 -0.00119 -0.04 0.0299 0.3123 3031629 ChemDiv3_009922 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C23 mock treatment 0.263 0.00173 0.05 0.267 0.00981 0.36 0.291 0.8053 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 C24 positive control 0.001 -0.26 -8.15 0.001 -0.256 -9.33 -12.3589 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D01 compound treatment 0.162 -0.0993 -3.11 0.157 -0.1 -3.65 -4.7775 -0.9968 3122800 ChemDiv3_009923 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCCCN4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D02 compound treatment 0.255 -0.00627 -0.2 0.255 -0.00219 -0.08 -0.1951 -0.9211 3122801 ChemDiv3_009924 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3C(C)Cc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D03 compound treatment 0.273 0.0117 0.37 0.274 0.0168 0.61 0.6927 0.9702 3031631 ChemDiv3_009925 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(C)CCC#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D04 compound treatment 0.258 -0.00327 -0.1 0.252 -0.00519 -0.19 -0.2059 -0.9585 3031633 ChemDiv3_009926 O=S(=O)(Cc1ccccc1)N2CCn3c(C2)nc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D05 compound treatment 0.259 -0.00227 -0.07 0.259 0.00181 0.07 -0.0035 -0.0363 3122802 ChemDiv3_009927 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)N4CCN(CC4)c5ccc(F)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D06 compound treatment 0.247 -0.0143 -0.45 0.254 -0.00319 -0.12 -0.398 -0.8622 3122803 ChemDiv3_009928 CN(C(=O)c1oc(=O)c2ccccc2c1c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D07 compound treatment 0.241 -0.0203 -0.63 0.248 -0.00919 -0.33 -0.6853 -0.9553 3031635 ChemDiv3_009929 Cc1ccc(CCNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D08 compound treatment 0.26 -0.00127 -0.04 0.258 8.12E-4 0.03 -0.0071 -0.144 3122804 ChemDiv3_009930 CC(NC(=O)c1ccc(F)cc1)C(N2CCN(C)CC2)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D09 compound treatment 0.248 -0.0133 -0.42 0.245 -0.0122 -0.44 -0.6075 -0.9995 3031636 ChemDiv3_009931 COc1ccc2cc3c(N)nn(C(=O)Cc4c(F)cccc4Cl)c3nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D10 compound treatment 0.231 -0.0303 -0.95 0.242 -0.0152 -0.55 -1.0612 -0.9671 3122805 ChemDiv3_009932 COc1ccccc1N2CCN(CC2)C(C(C)NS(=O)(=O)c3ccc(F)cc3)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D11 compound treatment 0.26 -0.00127 -0.04 0.268 0.0108 0.39 0.2503 0.6327 3122806 ChemDiv3_009933 Cc1ccccc1NC(=O)C(NS(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D12 compound treatment 0.216 -0.0453 -1.42 0.264 0.00681 0.25 -0.8269 -0.5746 3031638 ChemDiv3_009934 COc1ccc(cc1)C(=O)CSc2nc(nc3n(C)c(=O)n(C)c(=O)c23)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D13 compound treatment 0.265 0.00373 0.12 0.259 0.00181 0.07 0.1293 0.9634 3122807 ChemDiv3_009935 CC1CCN(CC1)C(=O)c2ccc3c(SCC(=O)O)c4CCCCc4nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D14 compound treatment 0.254 -0.00727 -0.23 0.263 0.00581 0.21 -0.0112 -0.0362 3031640 ChemDiv3_009936 Cc1csc(NC2N(Cc3ccccc3)C(=O)c4ccccc24)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D15 compound treatment 0.258 -0.00327 -0.1 0.174 -0.0832 -3.03 -2.2141 -0.7306 3122808 ChemDiv3_009937 CC1CCN(CC1)C(=O)c2ccc3c(Cl)c4CCCCc4nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D16 compound treatment 0.275 0.0137 0.43 0.223 -0.0342 -1.24 -0.5761 -0.4375 3031642 ChemDiv3_009938 COC(=O)c1cc(cc(c1)C(=O)OC)N2Cc3nccnc3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D17 compound treatment 0.248 -0.0133 -0.42 0.255 -0.00219 -0.08 -0.3501 -0.8276 3031677 ChemDiv3_009939 CCN(Cc1ccccc1)C(=O)c2ccc3c(Cl)c4CCCCc4nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D18 compound treatment 0.264 0.00273 0.09 0.259 0.00181 0.07 0.1072 0.9917 3031679 ChemDiv3_009940 COC(=O)c1cnn2CN(Cc3ccccc3)CNc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D19 compound treatment 0.235 -0.0263 -0.82 0.26 0.00281 0.1 -0.5092 -0.6143 3031680 ChemDiv3_009941 CC(C)N(Cc1nc(no1)c2ccccc2)C(=O)C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D20 compound treatment 0.234 -0.0273 -0.85 0.239 -0.0182 -0.66 -1.072 -0.9921 3031682 ChemDiv3_009942 Cc1[nH]c2ccccc2c1C3=CCNCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D21 compound treatment 0.267 0.00573 0.18 0.252 -0.00519 -0.19 -0.0066 -0.0254 3031683 ChemDiv3_009943 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D22 compound treatment 0.241 -0.0203 -0.63 0.237 -0.0202 -0.74 -0.9685 -0.9973 3031685 ChemDiv3_009944 Cc1ccc2[nH]c3C(CCCc3c2c1)N4CCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D23 mock treatment 0.263 0.00173 0.05 0.264 0.00681 0.25 0.2138 0.8419 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 D24 positive control 0.002 -0.259 -8.12 0.0 -0.257 -9.36 -12.3625 -0.9975 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E01 compound treatment 0.246 -0.0153 -0.48 0.259 0.00181 0.07 -0.2914 -0.6038 3031686 ChemDiv3_009945 Cn1c(=O)cc(OCC(=O)NCCCN2CCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E02 compound treatment 0.256 -0.00527 -0.16 0.254 -0.00319 -0.12 -0.1987 -0.9852 3122809 ChemDiv3_009946 CCn1c(=O)cc(SCC(=O)NCCCN2CCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E03 compound treatment 0.255 -0.00627 -0.2 0.163 -0.0942 -3.43 -2.5638 -0.7463 3031687 ChemDiv3_009947 CCC(C)NC(=O)CSc1cc(=O)n(C)c2ccc(Cl)cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E04 compound treatment 0.268 0.00673 0.21 0.202 -0.0552 -2.01 -1.2718 -0.6295 3122810 ChemDiv3_009948 Cc1ccc(cc1)S(=O)(=O)c2cc3ccccc3oc2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E05 compound treatment 0.265 0.00373 0.12 0.268 0.0108 0.39 0.3611 0.8791 3031689 ChemDiv3_009949 CCn1c(=O)cc(OCC(=O)NCCCN2CCCC2=O)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E06 compound treatment 0.253 -0.00827 -0.26 0.254 -0.00319 -0.12 -0.2651 -0.9345 3122811 ChemDiv3_009950 Clc1ccc(CNC(=O)c2cc3CSCc3s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E07 compound treatment 0.253 -0.00827 -0.26 0.253 -0.00419 -0.15 -0.2909 -0.9681 3122812 ChemDiv3_009951 O=C(NC1CCCCCCC1)C2CCCN(C2)S(=O)(=O)c3c[nH]cn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E08 compound treatment 0.251 -0.0103 -0.32 0.249 -0.00819 -0.3 -0.4381 -0.9993 3031692 ChemDiv3_009952 O=S(=O)(c1ccccc1)c/2cc3ccccc3o\c2=N/c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E09 compound treatment 0.246 -0.0153 -0.48 0.255 -0.00219 -0.08 -0.3944 -0.8137 3122813 ChemDiv3_009953 Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)C3CCCN3S(=O)(=O)c4cccc5nsnc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E10 compound treatment 0.209 -0.0523 -1.64 0.268 0.0108 0.39 -0.8789 -0.5221 3031693 ChemDiv3_009954 O=C(N1CCCCC1)c2cc(n[nH]2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E11 compound treatment 0.12 -0.141 -4.42 0.268 0.0108 0.39 -2.8496 -0.6416 3122814 ChemDiv3_009955 CN(CC(=O)NCc1ccccc1)S(=O)(=O)c2ccc3NC(=O)CCc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E12 compound treatment 0.239 -0.0223 -0.7 0.259 0.00181 0.07 -0.4464 -0.6373 3122815 ChemDiv3_009956 Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)C3CCN(CC3)c4ccc(nn4)N5CCOCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E13 compound treatment 0.268 0.00673 0.21 0.258 8.12E-4 0.03 0.17 0.7985 3031696 ChemDiv3_009957 CCC(C)[C@H](N1Cc2ccccc2C1=O)C(=O)NCc3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E14 compound treatment 0.245 -0.0163 -0.51 0.157 -0.1 -3.65 -2.9397 -0.7981 3122816 ChemDiv3_009958 CCn1c(SCC(=O)N2CCCc3ccccc23)nnc1c4c[nH]c5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E15 compound treatment 0.229 -0.0323 -1.01 0.263 0.00581 0.21 -0.5648 -0.5471 3031698 ChemDiv3_009959 COc1ccc(NC(=O)[C@H](CCS(=O)(=O)C)N2Cc3ccccc3C2=O)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E16 compound treatment 0.233 -0.0283 -0.89 0.22 -0.0372 -1.35 -1.5833 -0.9788 3122817 ChemDiv3_009960 CN(C)CCNC(=O)c1cc2c(Cl)nc3ccccc3c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E17 compound treatment 0.246 -0.0153 -0.48 0.256 -0.00119 -0.04 -0.3686 -0.7679 3122818 ChemDiv3_009961 COc1ccc(cc1)N2Cc3cccc(C(=O)Nc4cccc(OC)c4)c3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E18 compound treatment 0.221 -0.0403 -1.26 0.239 -0.0182 -0.66 -1.3599 -0.9548 3031701 ChemDiv3_009962 Clc1nc2ccccc2c3sc(cc13)C(=O)NCCc4ccsc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E19 compound treatment 0.188 -0.0733 -2.29 0.219 -0.0382 -1.39 -2.6055 -0.9712 3122819 ChemDiv3_009963 CC(NC(=O)CCc1c(C)nc2n(nc(C)c2c1C)c3ccc(C)cc3)c4ccc5OCCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E20 compound treatment 0.261 -2.67E-4 -0.01 0.262 0.00481 0.18 0.118 0.6726 3031703 ChemDiv3_009964 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)N4CCN(Cc5ccccc5)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E21 compound treatment 0.256 -0.00527 -0.16 0.243 -0.0142 -0.52 -0.4819 -0.8887 3122820 ChemDiv3_009965 CC(C)CC(NS(=O)(=O)c1ccc2n(C)c(=O)oc2c1)C(=O)Nc3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E22 compound treatment 0.263 0.00173 0.05 0.255 -0.00219 -0.08 -0.0179 -0.1861 3031705 ChemDiv3_009966 COC(CNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E23 mock treatment 0.258 -0.00327 -0.1 0.264 0.00681 0.25 0.1031 0.3841 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 E24 positive control -0.006 -0.267 -8.37 -0.009 -0.266 -9.69 -12.7713 -0.9973 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F01 compound treatment 0.227 -0.0343 -1.07 0.244 -0.0132 -0.48 -1.0983 -0.9343 3122821 ChemDiv3_009967 CCOc1ccccc1N(C)C(=O)c2cc3c(=O)n(CC)c4ccccc4c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F02 compound treatment 0.227 -0.0343 -1.07 0.227 -0.0302 -1.1 -1.536 -0.9999 3031758 ChemDiv3_009968 CCCCN(Cc1ccccc1)S(=O)(=O)c2ccc3n(CC(=O)OCC)c(=O)oc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F03 compound treatment 0.27 0.00873 0.27 0.272 0.0148 0.54 0.5747 0.9504 3031760 ChemDiv3_009969 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(C)CC(OC)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F04 compound treatment 0.271 0.00973 0.3 0.263 0.00581 0.21 0.3652 0.9841 3031762 ChemDiv3_009970 O=C(Nc1ccccc1)N2CCn3c(C2)nc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F05 compound treatment 0.266 0.00473 0.15 0.267 0.00981 0.36 0.3574 0.9241 3031763 ChemDiv3_009971 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F06 compound treatment 0.239 -0.0223 -0.7 0.248 -0.00919 -0.33 -0.7296 -0.9434 3031765 ChemDiv3_009972 CC(C)CCN(Cc1ccco1)C(=O)c2oc(=O)c3ccccc3c2c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F07 compound treatment 0.245 -0.0163 -0.51 0.25 -0.00719 -0.26 -0.5452 -0.9521 3031766 ChemDiv3_009973 CC(C)CN(CC(C)C)C(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F08 compound treatment 0.206 -0.0553 -1.73 0.269 0.0118 0.43 -0.9196 -0.5157 3122997 ChemDiv3_009974 CCN1CCN(CC1)C(C(C)NC(=O)C(C)C)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F09 compound treatment 0.161 -0.1 -3.14 0.242 -0.0152 -0.55 -2.6111 -0.819 3031768 ChemDiv3_009975 COc1ccc2cc3c(N)nn(C(=O)CCn4c(=S)oc5ccccc45)c3nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F10 compound treatment 0.264 0.00273 0.09 0.244 -0.0132 -0.48 -0.279 -0.572 3122998 ChemDiv3_009976 Cc1nc(SCc2ccc(cc2)C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F11 compound treatment 0.258 -0.00327 -0.1 0.214 -0.0432 -1.57 -1.1843 -0.7515 3122999 ChemDiv3_009977 CN(CC(=O)NC1CCCC1)S(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F12 compound treatment 0.265 0.00373 0.12 0.21 -0.0472 -1.72 -1.1323 -0.6575 3031771 ChemDiv3_009978 Cn1c(=O)n(C)c2nc(nc(SCC(=O)N3CCCc4ccccc34)c2c1=O)c5cccs5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F13 compound treatment 0.265 0.00373 0.12 0.135 -0.122 -4.45 -3.0633 -0.6883 3123000 ChemDiv3_009979 COc1ccccc1CNC(=O)c2ccc3c(SCC(=O)O)c4CCCCc4nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F14 compound treatment 0.258 -0.00327 -0.1 0.261 0.00381 0.14 0.0258 0.1498 1211662 ChemDiv3_009980 OC(=O)c1nccnc1C(=O)NCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F15 compound treatment 0.215 -0.0463 -1.45 0.263 0.00581 0.21 -0.8748 -0.5975 3123001 ChemDiv3_009981 Clc1c2CCCCc2nc3cc(ccc13)C(=O)NCC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F16 compound treatment 0.283 0.0217 0.68 0.264 0.00681 0.25 0.6566 0.9065 3031773 ChemDiv3_009982 CCN1Cc2cccc(C(=O)O)c2C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F17 compound treatment 0.206 -0.0553 -1.73 0.173 -0.0842 -3.07 -3.3913 -0.9634 3123002 ChemDiv3_009983 Cc1cccc(CN2CCC(CNC(=O)c3ccc4c(Cl)c5CCCCc5nc4c3)CC2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F18 compound treatment 0.272 0.0107 0.34 0.266 0.00881 0.32 0.4646 0.9997 3031776 ChemDiv3_009984 O=C(NCCc1ccccc1)c2cc3ccccn3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F19 compound treatment 0.241 -0.0203 -0.63 0.226 -0.0312 -1.14 -1.2517 -0.9622 3123003 ChemDiv3_009985 COc1ccc(CC(=O)N(Cc2nc(no2)c3ccc(Cl)cc3)C(C)C)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F20 compound treatment 0.268 0.00673 0.21 0.271 0.0138 0.5 0.5047 0.9255 3031778 ChemDiv3_009986 Cc1ccc(cc1)c2cc(N)[nH]n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F21 compound treatment 0.277 0.0157 0.49 0.25 -0.00719 -0.26 0.1633 0.2927 3123004 ChemDiv3_009987 CCCN(CCC)S(=O)(=O)c1ccc2n(CC(=O)OCC)c(=O)oc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F22 compound treatment 0.246 -0.0153 -0.48 0.261 0.00381 0.14 -0.2399 -0.4819 3031780 ChemDiv3_009988 Cc1ccnc(c1)N2C(Nc3ccc(Br)c(C)c3)c4ccccc4C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F23 mock treatment 0.26 -0.00127 -0.04 0.261 0.00381 0.14 0.0701 0.4856 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 F24 positive control 0.001 -0.26 -8.15 0.001 -0.256 -9.33 -12.3589 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G01 compound treatment 0.114 -0.147 -4.61 0.136 -0.121 -4.41 -6.381 -0.9998 3123005 ChemDiv3_009989 CCOc1ccccc1N(C)C(=O)COc2cc(=O)n(C)c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G02 compound treatment 0.263 0.00173 0.05 0.158 -0.0992 -3.61 -2.5154 -0.6964 3123006 ChemDiv3_009990 CCn1c(=O)cc(SCC(=O)N(CC=C)c2ccccc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G03 compound treatment 0.264 0.00273 0.09 0.269 0.0118 0.43 0.3647 0.8315 3031782 ChemDiv3_009991 CCn1c(=O)cc(OCC(=O)Nc2cccc(OC)c2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G04 compound treatment 0.282 0.0207 0.65 0.271 0.0138 0.5 0.8147 0.992 3123007 ChemDiv3_009992 Fc1ccc(cc1)S(=O)(=O)c2cc3ccccc3oc2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G05 compound treatment 0.236 -0.0253 -0.79 0.282 0.0248 0.9 0.0794 0.0661 3031783 ChemDiv3_009993 CCn1c(=O)cc(OCC(=O)NC2CCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G06 compound treatment 0.222 -0.0393 -1.23 0.261 0.00381 0.14 -0.7713 -0.6233 3123008 ChemDiv3_009994 CC(C)CCNC(=O)c1cc2CSCc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G07 compound treatment 0.112 -0.149 -4.67 0.257 -1.88E-4 -0.01 -3.3099 -0.7081 3123009 ChemDiv3_009995 COc1ccc(cc1)N2CCN(CCCNC(=O)C3CCCN(C3)S(=O)(=O)c4c[nH]cn4)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G08 compound treatment 0.15 -0.111 -3.48 0.192 -0.0652 -2.37 -4.142 -0.9825 3031842 ChemDiv3_009996 COc1ccc2cc(/c(=N/c3ccc4OCCOc4c3)/oc2c1)S(=O)(=O)c5ccc(C)c(C)c5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G09 compound treatment 0.258 -0.00327 -0.1 0.199 -0.0582 -2.12 -1.5705 -0.7404 3031844 ChemDiv3_009997 O=C(NCCc1ccccc1)C2CCCN2S(=O)(=O)c3cccc4nsnc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G10 compound treatment 0.267 0.00573 0.18 0.131 -0.126 -4.59 -3.122 -0.679 3031846 ChemDiv3_009998 CC1CCCC(C)N1C(=O)c2cc(n[nH]2)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G11 compound treatment 0.25 -0.0113 -0.35 0.267 0.00981 0.36 0.0032 0.0063 3031848 ChemDiv3_009999 Cc1ccc(CNC(=O)[C@H](N2Cc3ccccc3C2=O)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G12 compound treatment 0.281 0.0197 0.62 0.276 0.0188 0.68 0.9213 0.9987 3031849 ChemDiv3_010000 COc1ccc(CCNC(=O)C2CCN(CC2)c3ccc(nn3)N4CCOCC4)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G13 compound treatment 0.253 -0.00827 -0.26 0.255 -0.00219 -0.08 -0.2394 -0.8838 3123010 ChemDiv3_010001 CCC(C)[C@H](N1Cc2ccccc2C1=O)C(=O)NCc3ccccc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G14 compound treatment 0.211 -0.0503 -1.57 0.264 0.00681 0.25 -0.9376 -0.5884 3031851 ChemDiv3_010002 CCn1c(SCC(=O)NCCc2ccccc2)nnc1c3c[nH]c4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G15 compound treatment 0.277 0.0157 0.49 0.26 0.00281 0.1 0.4208 0.8362 3123011 ChemDiv3_010003 CCCNC(=O)CCc1c(C)nc2cc(nn2c1C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G16 compound treatment 0.292 0.0307 0.96 0.14 -0.117 -4.27 -2.3367 -0.5342 3031853 ChemDiv3_010004 CCCCN(C)C(=O)c1cc2c(Cl)nc3ccccc3c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G17 compound treatment 0.259 -0.00227 -0.07 0.26 0.00281 0.1 0.0222 0.1784 3123012 ChemDiv3_010005 COc1ccc(cc1)N2Cc3cccc(C(=O)NCCc4cccc(C)c4)c3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G18 compound treatment 0.282 0.0207 0.65 0.249 -0.00819 -0.3 0.2483 0.3475 3123013 ChemDiv3_010006 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NCCC4=CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G19 compound treatment 0.233 -0.0283 -0.89 0.256 -0.00119 -0.04 -0.6565 -0.7408 3031856 ChemDiv3_010007 COc1ccc(CNC(=O)C2C(Oc3ccc(Cl)cc3Cl)C(=O)N2c4cccc(C)c4C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G20 compound treatment 0.285 0.0237 0.74 0.279 0.0218 0.79 1.0871 0.9994 3123014 ChemDiv3_010008 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)N4CCN(CC4)c5ccccn5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G21 compound treatment 0.275 0.0137 0.43 0.248 -0.00919 -0.33 0.0675 0.124 3123015 ChemDiv3_010009 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NC(Cc3ccccc3)C(=O)NCc4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G22 compound treatment 0.204 -0.0573 -1.79 0.253 -0.00419 -0.15 -1.3758 -0.7645 3031859 ChemDiv3_010010 CN1CCN(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G23 mock treatment 0.147 -0.114 -3.58 0.217 -0.0402 -1.46 -3.5648 -0.9221 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 G24 positive control 0.0 -0.261 -8.18 0.0 -0.257 -9.36 -12.4068 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H01 compound treatment 0.235 -0.0263 -0.82 0.217 -0.0402 -1.46 -1.6163 -0.9629 3123016 ChemDiv3_010011 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(C)c4cc(Cl)ccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H02 compound treatment 0.267 0.00573 0.18 0.266 0.00881 0.32 0.3538 0.9623 3031861 ChemDiv3_010012 Fc1ccc(CSc2nc3c4ccccc4sc3c(=O)n2CCC(=O)NCC5CCCO5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H03 compound treatment 0.273 0.0117 0.37 0.268 0.0108 0.39 0.5382 0.9994 3123017 ChemDiv3_010013 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCC(OC)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H04 compound treatment 0.264 0.00273 0.09 0.265 0.00781 0.28 0.2617 0.8809 3031863 ChemDiv3_010014 CC(=O)OCC(=O)c1ccc2ccn(C(=O)C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H05 compound treatment 0.174 -0.0873 -2.73 0.244 -0.0132 -0.48 -2.2718 -0.8188 3123018 ChemDiv3_010015 CCc1ccc(NC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H06 compound treatment 0.207 -0.0543 -1.7 0.27 0.0128 0.47 -0.8717 -0.4947 3123019 ChemDiv3_010016 CCOC(=O)N1CCN(CC(O)c2ccc3NCCc3c2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H07 compound treatment 0.177 -0.0843 -2.64 0.242 -0.0152 -0.55 -2.2569 -0.8371 3031866 ChemDiv3_010017 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)Nc4ccc5c(C)cc(=O)oc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H08 compound treatment 0.255 -0.00627 -0.2 0.164 -0.0932 -3.39 -2.538 -0.7468 3123020 ChemDiv3_010018 CCC(=O)NC(C)C(N1CCN(CC1)c2ccccc2)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H09 compound treatment 0.242 -0.0193 -0.6 0.192 -0.0652 -2.37 -2.105 -0.8595 3031868 ChemDiv3_010019 Cc1ccc(NC(=O)Cn2nnc(c2N)S(=O)(=O)c3ccc(cc3)C(C)(C)C)c(C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H10 compound treatment 0.265 0.00373 0.12 0.279 0.0218 0.79 0.6443 0.8025 3123021 ChemDiv3_010020 COC(=O)CSc1nc(C)nc2n(C)c(=O)n(C)c(=O)c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H11 compound treatment 0.264 0.00273 0.09 0.268 0.0108 0.39 0.3389 0.8412 3123022 ChemDiv3_010021 CN(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H12 compound treatment 0.274 0.0127 0.4 0.267 0.00981 0.36 0.5346 0.9985 3031923 ChemDiv3_010022 COC(=O)c1ccc(CSc2nc(nc3n(C)c(=O)n(C)c(=O)c23)c4cccs4)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H13 compound treatment 0.211 -0.0503 -1.57 0.255 -0.00219 -0.08 -1.1693 -0.7419 3031924 ChemDiv3_010023 OC(=O)CSc1c2CCCCc2nc3cc(ccc13)C(=O)NCc4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H14 compound treatment 0.252 -0.00927 -0.29 0.268 0.0108 0.39 0.0732 0.1497 3031926 ChemDiv3_010024 O=C(N1CCOCC1)c2ccc3C(=O)N(Cc4ccco4)C(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H15 compound treatment 0.262 7.33E-4 0.02 0.185 -0.0722 -2.63 -1.8424 -0.7009 3031927 ChemDiv3_010025 CC(C)NC(=O)c1ccc2c(Cl)c3CCCCc3nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H16 compound treatment 0.28 0.0187 0.59 0.251 -0.00619 -0.23 0.2555 0.4066 3031928 ChemDiv3_010026 COc1cc(OC)c(NC2N(Cc3cccs3)C(=O)c4cccnc24)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H17 compound treatment 0.257 -0.00427 -0.13 0.265 0.00781 0.28 0.1067 0.3394 3031930 ChemDiv3_010027 Clc1c2CCCCc2nc3cc(ccc13)C(=O)NCCN4CCN(Cc5ccccc5)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H18 compound treatment 0.272 0.0107 0.34 0.263 0.00581 0.21 0.3873 0.9751 3123023 ChemDiv3_010028 CC(C)NC(=S)N1CCN(CC1)c2ccc(nn2)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H19 compound treatment 0.253 -0.00827 -0.26 0.263 0.00581 0.21 -0.0334 -0.0999 3031931 ChemDiv3_010029 CC(C)N(Cc1nc(no1)c2ccccc2)C(=O)CCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H20 compound treatment 0.253 -0.00827 -0.26 0.259 0.00181 0.07 -0.1364 -0.5105 3123024 ChemDiv3_010030 COC(=O)c1c(N)onc1c2ccc(Br)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H21 compound treatment 0.268 0.00673 0.21 0.245 -0.0122 -0.44 -0.1647 -0.3352 3031933 ChemDiv3_010031 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N(C)CCC#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H22 compound treatment 0.196 -0.0653 -2.04 0.13 -0.127 -4.63 -4.7198 -0.9324 3123202 ChemDiv3_010032 COc1cc(NC2N(C(=O)c3ccccc23)c4cc(C)ccn4)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H23 mock treatment 0.258 -0.00327 -0.1 0.267 0.00981 0.36 0.1803 0.4852 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 H24 positive control 0.001 -0.26 -8.15 0.0 -0.257 -9.36 -12.3846 -0.9976 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I01 compound treatment 0.255 -0.00627 -0.2 0.264 0.00681 0.25 0.0366 0.1159 3123203 ChemDiv3_010033 CCCN(C(=O)COc1cc(=O)n(C)c2ccccc12)c3ccccc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I02 compound treatment 0.263 0.00173 0.05 0.273 0.0158 0.58 0.4455 0.7704 3031936 ChemDiv3_010034 CCn1c(=O)cc(SCC(=O)NCc2cccs2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I03 compound treatment 0.277 0.0157 0.49 0.272 0.0148 0.54 0.7297 0.999 3123204 ChemDiv3_010035 CCn1c(=O)cc(OCC(=O)N2CCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I04 compound treatment 0.17 -0.0913 -2.86 0.259 0.00181 0.07 -1.9742 -0.6906 3031938 ChemDiv3_010036 COc1ccc2oc(=O)c(cc2c1)S(=O)(=O)c3ccc(cc3)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I05 compound treatment 0.251 -0.0103 -0.32 0.271 0.0138 0.5 0.1283 0.2149 3123205 ChemDiv3_010037 CCOc1ccc(CNC(=O)COc2cc(=O)n(CC)c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I06 compound treatment 0.213 -0.0483 -1.51 0.239 -0.0182 -0.66 -1.537 -0.9314 3031940 ChemDiv3_010038 CCC1CCCCN1CCCNC(=O)c2cc3CSCc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I07 compound treatment 0.216 -0.0453 -1.42 0.167 -0.0902 -3.28 -3.3243 -0.9294 3123206 ChemDiv3_010039 Fc1ccccc1N2CCN(CCNC(=O)C3CCCN(C3)S(=O)(=O)c4c[nH]cn4)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I08 compound treatment 0.269 0.00773 0.24 0.216 -0.0412 -1.5 -0.8892 -0.5853 1469954 ChemDiv3_010040 NCCC1(CC2CC3C1)CC(C2)(C3)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I09 compound treatment 0.267 0.00573 0.18 0.255 -0.00219 -0.08 0.0706 0.3596 3123207 ChemDiv3_010041 CC1Cc2ccccc2N1C(=O)C3CCCN3S(=O)(=O)c4cccc5nsnc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I10 compound treatment 0.261 -2.67E-4 -0.01 0.271 0.0138 0.5 0.3497 0.6953 3031944 ChemDiv3_010042 COc1ccc(cc1)c2cc([nH]n2)C(=O)N3CCC4(CC3)OCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I11 compound treatment 0.254 -0.00727 -0.23 0.275 0.0178 0.65 0.2977 0.4331 3123208 ChemDiv3_010043 O=C(NCCc1ccccc1)[C@H](N2Cc3ccccc3C2=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I12 compound treatment 0.229 -0.0323 -1.01 0.259 0.00181 0.07 -0.6678 -0.6595 3031945 ChemDiv3_010044 Cn1c(SCC(=O)NCc2ccco2)nnc1c3c[nH]c4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I13 compound treatment 0.249 -0.0123 -0.38 0.265 0.00781 0.28 -0.0705 -0.1474 3123209 ChemDiv3_010045 O=C(NC1CCCC1)[C@H](CSCc2ccccc2)N3Cc4ccccc4C3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I14 compound treatment 0.261 -2.67E-4 -0.01 0.237 -0.0202 -0.74 -0.5257 -0.7151 3031947 ChemDiv3_010046 CCSc1nnc(c2c[nH]c3ccccc23)n1CCOC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I15 compound treatment 0.26 -0.00127 -0.04 0.23 -0.0272 -0.99 -0.728 -0.7348 3123210 ChemDiv3_010047 Cc1nc2cc(nn2c(C)c1CCC(=O)N3CCCC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I16 compound treatment 0.281 0.0197 0.62 0.261 0.00381 0.14 0.5351 0.8449 3123211 ChemDiv3_010048 Clc1nc2ccccc2c3sc(cc13)C(=O)N4CCC5(CC4)OCCO5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I17 compound treatment 0.265 0.00373 0.12 0.26 0.00281 0.1 0.1551 0.9978 3031949 ChemDiv3_010049 COc1ccc(c2cc3nc(C)c(CCC(=O)NCc4ccc5OCOc5c4)c(C)n3n2)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I18 compound treatment 0.261 -2.67E-4 -0.01 0.252 -0.00519 -0.19 -0.1395 -0.7376 3123212 ChemDiv3_010050 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)Nc4cnc5ccccc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I19 compound treatment 0.236 -0.0253 -0.79 0.252 -0.00519 -0.19 -0.693 -0.852 3030807 ChemDiv3_010051 Cc1nn(c2ccc(C)c(C)c2)c3nc(C)c(CCC(=O)NCC4CCN(C4)C5CCCC5)c(C)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I20 compound treatment 0.214 -0.0473 -1.48 0.228 -0.0292 -1.06 -1.7981 -0.9868 3030808 ChemDiv3_010052 CC1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I21 compound treatment 0.201 -0.0603 -1.89 0.119 -0.138 -5.03 -4.8923 -0.9104 3030810 ChemDiv3_010053 COc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3n(C)c(=O)oc3c2)C(C)C)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I22 compound treatment 0.267 0.00573 0.18 0.257 -1.88E-4 -0.01 0.1221 0.6797 3030811 ChemDiv3_010054 CCC(C)NC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I23 mock treatment 0.26 -0.00127 -0.04 0.267 0.00981 0.36 0.2246 0.6248 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 I24 positive control -0.003 -0.264 -8.28 0.003 -0.254 -9.26 -12.3959 -0.9984 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J01 compound treatment 0.249 -0.0123 -0.38 0.257 -1.88E-4 -0.01 -0.2764 -0.7196 3030813 ChemDiv3_010055 CCN(C(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1)c4ccc(CC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J02 compound treatment 0.256 -0.00527 -0.16 0.251 -0.00619 -0.23 -0.2759 -0.9882 3123213 ChemDiv3_010056 FC(F)(F)c1nc2ccccc2n(CC(=O)N3CCc4ccccc34)c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J03 compound treatment 0.261 -2.67E-4 -0.01 0.256 -0.00119 -0.04 -0.0365 -0.8284 3030815 ChemDiv3_010057 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(Cc4ccccc4)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J04 compound treatment 0.241 -0.0203 -0.63 0.271 0.0138 0.5 -0.0931 -0.115 3123214 ChemDiv3_010058 O=C(CCn1c(=S)oc2ccccc12)N3CCn4c(C3)nc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J05 compound treatment 0.181 -0.0803 -2.51 0.217 -0.0402 -1.46 -2.812 -0.9669 3123215 ChemDiv3_010059 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NCCCN4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J06 compound treatment 0.214 -0.0473 -1.48 0.235 -0.0222 -0.81 -1.6178 -0.9594 3030817 ChemDiv3_010060 CCOC(=O)N1CCN(CC(O)c2ccc3N(CCc3c2)C(=O)C)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J07 compound treatment 0.235 -0.0263 -0.82 0.241 -0.0162 -0.59 -0.9984 -0.9866 3123216 ChemDiv3_010061 CC1CCCCN1CCNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J08 compound treatment 0.263 0.00173 0.05 0.244 -0.0132 -0.48 -0.3012 -0.6232 3123217 ChemDiv3_010062 CC(NC(=O)c1ccncc1)C(N2CCN(Cc3ccccc3)CC2)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J09 compound treatment 0.262 7.33E-4 0.02 0.254 -0.00319 -0.12 -0.0658 -0.5564 3030820 ChemDiv3_010063 CCCN1C(O)c2ccc(cc2C1=O)C(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J10 compound treatment 0.271 0.00973 0.3 0.268 0.0108 0.39 0.4939 0.992 3123218 ChemDiv3_010064 COc1ccc(cc1)c2nc(SCC(=O)N)c3c(=O)n(C)c(=O)n(C)c3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J11 compound treatment 0.235 -0.0263 -0.82 0.27 0.0128 0.47 -0.2517 -0.2662 3030822 ChemDiv3_010065 CCOC(=O)N1CCN(CC1)C(=O)CN(C)S(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J12 compound treatment 0.25 -0.0113 -0.35 0.268 0.0108 0.39 0.0289 0.0547 3123219 ChemDiv3_010066 Cc1[nH]c(nc1C(=O)O)c2ccc3OCOc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J13 compound treatment 0.257 -0.00427 -0.13 0.266 0.00881 0.32 0.1324 0.381 3123220 ChemDiv3_010067 COc1ccc(CCNC(=O)c2ccc3c(SCC(=O)O)c4CCCCc4nc3c2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J14 compound treatment 0.262 7.33E-4 0.02 0.231 -0.0262 -0.95 -0.658 -0.6899 3030825 ChemDiv3_010068 O=C1N(Cc2ccccc2)Cc3ccncc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J15 compound treatment 0.235 -0.0263 -0.82 0.225 -0.0322 -1.17 -1.4103 -0.985 3030826 ChemDiv3_010069 Clc1c2CCCCc2nc3cc(ccc13)C(=O)NCC4COc5ccccc5O4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J16 compound treatment 0.285 0.0237 0.74 0.261 0.00381 0.14 0.6237 0.8249 3123221 ChemDiv3_010070 OCc1nccnc1C(=O)Nc2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J17 compound treatment 0.215 -0.0463 -1.45 0.215 -0.0422 -1.54 -2.1106 -0.9996 3123222 ChemDiv3_010071 Clc1ccccc1CNC(=O)c2ccc3c(Cl)c4CCCCc4nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J18 compound treatment 0.28 0.0187 0.59 0.263 0.00581 0.21 0.5644 0.9051 3030830 ChemDiv3_010072 Clc1ccc(nn1)N2CCN(CC2)C(=O)c3cc4ccccn4n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J19 compound treatment 0.191 -0.0703 -2.2 0.248 -0.00919 -0.33 -1.7924 -0.8054 3123223 ChemDiv3_010073 CC(C)N(Cc1nc(no1)c2ccc(C)cc2)C(=O)C(c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J20 compound treatment 0.196 -0.0653 -2.04 0.189 -0.0682 -2.48 -3.2008 -0.9953 1113344 ChemDiv3_010074 Clc1ccc(cc1)N2C(=O)c3ccccc3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J21 compound treatment 0.28 0.0187 0.59 0.251 -0.00619 -0.23 0.2555 0.4066 3123224 ChemDiv3_010075 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J22 compound treatment 0.266 0.00473 0.15 0.255 -0.00219 -0.08 0.0485 0.2881 3030833 ChemDiv3_010076 COc1ccc(Cn2c(CCC(=O)NCc3ccccc3)nc4cccnc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J23 mock treatment 0.257 -0.00427 -0.13 0.263 0.00581 0.21 0.0552 0.2205 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 J24 positive control -0.002 -0.263 -8.24 0.002 -0.255 -9.29 -12.3995 -0.9982 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K01 compound treatment 0.248 -0.0133 -0.42 0.261 0.00381 0.14 -0.1956 -0.4465 3123225 ChemDiv3_010077 Cn1c(=O)cc(OCC(=O)NC2CCN(Cc3ccccc3)CC2)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K02 compound treatment 0.251 -0.0103 -0.32 0.247 -0.0102 -0.37 -0.4896 -0.9975 3030888 ChemDiv3_010078 CCn1c(=O)cc(SCC(=O)NC2CCCc3ccccc23)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K03 compound treatment 0.21 -0.0513 -1.61 0.279 0.0218 0.79 -0.5735 -0.3202 3030889 ChemDiv3_010079 CCn1c(=O)cc(OCC(=O)N2CCCCC2C)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K04 compound treatment 0.241 -0.0203 -0.63 0.243 -0.0142 -0.52 -0.814 -0.9948 3030890 ChemDiv3_010080 COc1cccc2cc(c(=O)oc12)S(=O)(=O)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K05 compound treatment 0.153 -0.108 -3.39 0.231 -0.0262 -0.95 -3.0715 -0.8721 3030892 ChemDiv3_010081 Cn1c(=O)cc(OCCCC(=O)NC2CCCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K06 compound treatment 0.215 -0.0463 -1.45 0.27 0.0128 0.47 -0.6946 -0.4563 3030893 ChemDiv3_010082 Fc1ccc(cc1)c2cc(COCC(=O)Nc3ccc(F)cc3F)no2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K07 compound treatment 0.255 -0.00627 -0.2 0.207 -0.0502 -1.83 -1.4309 -0.7786 3030895 ChemDiv3_010083 CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)N3CCN(C(C)C3)c4cccc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K08 compound treatment 0.275 0.0137 0.43 0.273 0.0158 0.58 0.7112 0.9897 3123226 ChemDiv3_010084 O=C1CCCN1CC2(CC3CC4CC(C3)C2)C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K09 compound treatment 0.263 0.00173 0.05 0.265 0.00781 0.28 0.2395 0.8271 3030897 ChemDiv3_010085 CC(=O)Nc1ccc(NC(=O)C2CCCN2S(=O)(=O)c3cccc4nsnc34)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K10 compound treatment 0.249 -0.0123 -0.38 0.261 0.00381 0.14 -0.1735 -0.4247 3123227 ChemDiv3_010086 COc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3cc(n[nH]3)c4ccccc4OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K11 compound treatment 0.189 -0.0723 -2.26 0.285 0.0278 1.01 -0.8841 -0.3566 3123228 ChemDiv3_010087 O=C([C@H](N1Cc2ccccc2C1=O)c3ccccc3)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K12 compound treatment 0.261 -2.67E-4 -0.01 0.247 -0.0102 -0.37 -0.2682 -0.7228 3030900 ChemDiv3_010088 Cc1cccc(CSc2nnc(c3c[nH]c4ccccc34)n2C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K13 compound treatment 0.235 -0.0263 -0.82 0.206 -0.0512 -1.86 -1.8995 -0.9324 3123229 ChemDiv3_010089 COc1ccccc1NC(=O)[C@H](CSCc2ccccc2)N3Cc4ccccc4C3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K14 compound treatment 0.259 -0.00227 -0.07 0.258 8.12E-4 0.03 -0.0293 -0.3806 3030901 ChemDiv3_010090 CCSc1nnc(c2c[nH]c3ccccc23)n1c4cccc(OC)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K15 compound treatment 0.276 0.0147 0.46 0.276 0.0188 0.68 0.8106 0.9815 3123406 ChemDiv3_010091 CCOC(=O)N1CCC(CC1)NC(=O)CCc2c(C)nc3c(c(C)nn3c2C)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K16 compound treatment 0.258 -0.00327 -0.1 0.246 -0.0112 -0.41 -0.3604 -0.858 3030904 ChemDiv3_010092 Clc1nc2ccccc2c3sc(cc13)C(=O)NCCCN4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K17 compound treatment 0.26 -0.00127 -0.04 0.268 0.0108 0.39 0.2503 0.6327 3123407 ChemDiv3_010093 COc1ccc(c2cc3nc(C)c(CCC(=O)NC(C)c4cccs4)c(C)n3n2)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K18 compound treatment 0.237 -0.0243 -0.76 0.264 0.00681 0.25 -0.3619 -0.4528 3123408 ChemDiv3_010094 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NCC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K19 compound treatment 0.248 -0.0133 -0.42 0.22 -0.0372 -1.35 -1.2512 -0.8834 3030907 ChemDiv3_010095 Cc1nn(c2ccccc2)c3nc(cc(C)c13)C(=O)NN4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K20 compound treatment 0.214 -0.0473 -1.48 0.191 -0.0662 -2.41 -2.7507 -0.9726 3123409 ChemDiv3_010096 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NCCc4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K21 compound treatment 0.277 0.0157 0.49 0.245 -0.0122 -0.44 0.0346 0.0522 3030909 ChemDiv3_010097 Cc1ccc(C)c(c1)N2CCN(CC2)S(=O)(=O)c3ccc4N(CCc4c3)C(=O)CCC(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K22 compound treatment 0.205 -0.0563 -1.76 0.261 0.00381 0.14 -1.1477 -0.6494 3123410 ChemDiv3_010098 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K23 mock treatment 0.244 -0.0173 -0.54 0.275 0.0178 0.65 0.0763 0.0904 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 K24 positive control 0.001 -0.26 -8.15 0.003 -0.254 -9.26 -12.3074 -0.998 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L01 compound treatment 0.247 -0.0143 -0.45 0.249 -0.00819 -0.3 -0.5267 -0.9807 3123411 ChemDiv3_010099 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(C)c4cccc(c4)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L02 compound treatment 0.236 -0.0253 -0.79 0.265 0.00781 0.28 -0.3583 -0.4262 3030911 ChemDiv3_010100 FC(F)(F)c1nc2ccccc2n(CC(=O)N3CCc4ccccc4C3)c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L03 compound treatment 0.247 -0.0143 -0.45 0.259 0.00181 0.07 -0.2692 -0.5962 3123412 ChemDiv3_010101 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N(C)Cc4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L04 compound treatment 0.273 0.0117 0.37 0.265 0.00781 0.28 0.4609 0.992 3030913 ChemDiv3_010102 CC(=O)OCC(=O)c1ccc2N(CCc2c1)C(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L05 compound treatment 0.197 -0.0643 -2.01 0.231 -0.0262 -0.95 -2.0972 -0.9418 3123413 ChemDiv3_010103 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)N(CC=C)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L06 compound treatment 0.26 -0.00127 -0.04 0.271 0.0138 0.5 0.3276 0.6493 3030974 ChemDiv3_010104 CC1CCCCN1S(=O)(=O)c2ccc3n(C)c(=O)oc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L07 compound treatment 0.236 -0.0253 -0.79 0.232 -0.0252 -0.92 -1.208 -0.9973 3123414 ChemDiv3_010105 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)N(Cc4ccco4)C5CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L08 compound treatment 0.237 -0.0243 -0.76 0.237 -0.0202 -0.74 -1.0571 -0.9999 3123415 ChemDiv3_010106 COc1ccc(cc1OC)C(=O)NC(C)C(N2CCN(CC2)c3ccccc3F)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L09 compound treatment 0.26 -0.00127 -0.04 0.259 0.00181 0.07 0.0186 0.2418 3030976 ChemDiv3_010107 CCCN1C(O)c2ccc(cc2C1=O)C(=O)NCc3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L10 compound treatment 0.224 -0.0373 -1.17 0.268 0.0108 0.39 -0.5468 -0.444 3123416 ChemDiv3_010108 CCOC(=O)C(C)Sc1nc(nc2n(C)c(=O)n(C)c(=O)c12)c3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L11 compound treatment 0.226 -0.0353 -1.1 0.273 0.0158 0.58 -0.3738 -0.3001 3030977 ChemDiv3_010109 CN(CC(=O)NCc1ccccc1)S(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L12 compound treatment 0.268 0.00673 0.21 0.258 8.12E-4 0.03 0.17 0.7985 3123417 ChemDiv3_010110 O=C1N(Cc2ccccc2)C(Nc3ccccc3)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L13 compound treatment 0.27 0.00873 0.27 0.238 -0.0192 -0.7 -0.3006 -0.4007 3123418 ChemDiv3_010111 OC(=O)CSc1c2CCCCc2nc3cc(ccc13)C(=O)NCc4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L14 compound treatment 0.258 -0.00327 -0.1 0.263 0.00581 0.21 0.0773 0.3289 3030979 ChemDiv3_010112 Cc1cc(NC2N(C3CCCCC3)C(=O)c4cccnc24)ccc1Br 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L15 compound treatment 0.243 -0.0183 -0.57 0.242 -0.0152 -0.55 -0.7955 -0.9999 3123419 ChemDiv3_010113 Clc1c2CCCCc2nc3cc(ccc13)C(=O)NCCCN4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L16 compound treatment 0.285 0.0237 0.74 0.265 0.00781 0.28 0.7267 0.9132 3030982 ChemDiv3_010114 CCc1ccc(cc1)N2C(=O)c3ccncc3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L17 compound treatment 0.258 -0.00327 -0.1 0.261 0.00381 0.14 0.0258 0.1498 3123420 ChemDiv3_010115 CCCN(CCC)C(=O)c1ccc2c(Cl)c3CCCCc3nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L18 compound treatment 0.242 -0.0193 -0.6 0.257 -1.88E-4 -0.01 -0.4314 -0.7151 3030984 ChemDiv3_010116 Cc1cccc(c1)C(=O)N2CCN(CC2)c3ccc(nn3)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L19 compound treatment 0.191 -0.0703 -2.2 0.176 -0.0812 -2.96 -3.6462 -0.9894 3123421 ChemDiv3_010117 CC(C)N(Cc1nc(no1)c2ccccc2)C(=O)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L20 compound treatment 0.214 -0.0473 -1.48 0.221 -0.0362 -1.32 -1.9783 -0.9983 3123422 ChemDiv3_010118 COc1ccc(NC2N(C(=O)c3ccccc23)c4ccc(Cl)cc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L21 compound treatment 0.274 0.0127 0.4 0.251 -0.00619 -0.23 0.1226 0.2678 3030986 ChemDiv3_010119 CCCNS(=O)(=O)c1ccc2n(CC(=O)OCC)c(=O)oc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L22 compound treatment 0.224 -0.0373 -1.17 0.237 -0.0202 -0.74 -1.3449 -0.9752 3123423 ChemDiv3_010120 Cc1[nH]c2ccccc2c1C3=CCN(CC3)S(=O)(=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L23 mock treatment 0.262 7.33E-4 0.02 0.266 0.00881 0.32 0.2431 0.7558 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 L24 positive control 0.001 -0.26 -8.15 0.003 -0.254 -9.26 -12.3074 -0.998 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M01 compound treatment 0.249 -0.0123 -0.38 0.249 -0.00819 -0.3 -0.4824 -0.9921 3030988 ChemDiv3_010121 CCc1cccc(NC(=O)COc2cc(=O)n(C)c3ccccc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M02 compound treatment 0.2 -0.0613 -1.92 0.261 0.00381 0.14 -1.2584 -0.6542 3123424 ChemDiv3_010122 CCn1c(=O)cc(SCC(=O)NCC2(CCCC2)c3ccccc3)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M03 compound treatment 0.271 0.00973 0.3 0.278 0.0208 0.76 0.7514 0.9199 3030991 ChemDiv3_010123 CCn1c(=O)cc(OCC(=O)NCCCN2CCOCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M04 compound treatment 0.237 -0.0243 -0.76 0.216 -0.0412 -1.5 -1.5978 -0.9504 3123425 ChemDiv3_010124 COc1ccc(OC)c(c1)S(=O)(=O)c2cc3ccccc3oc2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M05 compound treatment 0.271 0.00973 0.3 0.27 0.0128 0.47 0.5454 0.9787 3123426 ChemDiv3_010125 Cn1c(=O)cc(OCCCC(=O)N2CCCCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M06 compound treatment 0.265 0.00373 0.12 0.202 -0.0552 -2.01 -1.3382 -0.6648 3031061 ChemDiv3_010126 Fc1ccc(cc1)c2cc(COCC(=O)NCC3CCCO3)no2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M07 compound treatment 0.246 -0.0153 -0.48 0.26 0.00281 0.1 -0.2656 -0.5433 3031062 ChemDiv3_010127 CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)Nc3ccc(cc3)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M08 compound treatment 0.267 0.00573 0.18 0.271 0.0138 0.5 0.4826 0.9037 3031063 ChemDiv3_010128 O=C1CCCN1CCC2(CC3CC4CC(C3)C2)C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M09 compound treatment 0.259 -0.00227 -0.07 0.27 0.0128 0.47 0.2797 0.5927 3031064 ChemDiv3_010129 CCCN(C(=O)C1CCCN1S(=O)(=O)c2cccc3nsnc23)c4ccc(cc4)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M10 compound treatment 0.196 -0.0653 -2.04 0.265 0.00781 0.28 -1.244 -0.6029 3031066 ChemDiv3_010130 COc1cccc(c1)c2cc([nH]n2)C(=O)NC3CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M11 compound treatment 0.234 -0.0273 -0.85 0.251 -0.00619 -0.23 -0.763 -0.8641 3031067 ChemDiv3_010131 Fc1cccc(NC(=O)[C@H](Cc2ccccc2)N3Cc4ccccc4C3=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M12 compound treatment 0.281 0.0197 0.62 0.21 -0.0472 -1.72 -0.778 -0.4261 3123427 ChemDiv3_010132 COC(=O)c1ccc(CSc2nnc(c3c[nH]c4ccccc34)n2C)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M13 compound treatment 0.251 -0.0103 -0.32 0.25 -0.00719 -0.26 -0.4124 -0.9948 3031069 ChemDiv3_010133 Fc1ccc(CNC(=O)[C@H](CSCc2ccccc2)N3Cc4ccccc4C3=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M14 compound treatment 0.267 0.00573 0.18 0.269 0.0118 0.43 0.4311 0.9249 3123428 ChemDiv3_010134 COC(=O)C(C)Sc1nnc(c2c[nH]c3ccccc23)n1c4ccc(OC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M15 compound treatment 0.278 0.0167 0.52 0.271 0.0138 0.5 0.7261 0.9998 3123429 ChemDiv3_010135 CN(C(=O)CCc1c(C)nc2c(c(C)nn2c1C)c3ccc(F)cc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M16 compound treatment 0.28 0.0187 0.59 0.256 -0.00119 -0.04 0.3842 0.6532 3031072 ChemDiv3_010136 CN(C(=O)c1cc2c(Cl)nc3ccccc3c2s1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M17 compound treatment 0.182 -0.0793 -2.48 0.263 0.00581 0.21 -1.6055 -0.6445 3123430 ChemDiv3_010137 COc1ccc(c2cc3nc(C)c(CCC(=O)Nc4ccccc4C(=O)N)c(C)n3n2)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M18 compound treatment 0.262 7.33E-4 0.02 0.202 -0.0552 -2.01 -1.4047 -0.699 3031073 ChemDiv3_010138 CCN1CCCC1CNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M19 compound treatment 0.171 -0.0903 -2.83 0.237 -0.0202 -0.74 -2.5185 -0.8623 3123431 ChemDiv3_010139 CCOC(=O)C1=C(CN2CCc3ccccc23)NC(=O)NC1c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M20 compound treatment 0.267 0.00573 0.18 0.268 0.0108 0.39 0.4053 0.9368 3031076 ChemDiv3_010140 Cn1c(cc2c(=O)n(C)c3ccccc3c12)C(=O)NC4CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M21 compound treatment 0.241 -0.0203 -0.63 0.249 -0.00819 -0.3 -0.6595 -0.9407 3123432 ChemDiv3_010141 COc1ccccc1NS(=O)(=O)c2ccc3N(CCc3c2)C(=O)CCC(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M22 compound treatment 0.211 -0.0503 -1.57 0.21 -0.0472 -1.72 -2.3279 -0.999 3120367 ChemDiv3_010142 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCCN(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M23 mock treatment 0.266 0.00473 0.15 0.269 0.0118 0.43 0.4089 0.8989 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 M24 positive control -0.002 -0.263 -8.24 0.003 -0.254 -9.26 -12.3738 -0.9983 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N01 compound treatment 0.232 -0.0293 -0.92 0.263 0.00581 0.21 -0.4984 -0.5299 3031078 ChemDiv3_010143 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCc4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N02 compound treatment 0.192 -0.0693 -2.17 0.252 -0.00519 -0.19 -1.6673 -0.7658 3120368 ChemDiv3_010144 FC(F)(F)c1nc2ccccc2n(CC(=O)NCc3ccccc3)c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N03 compound treatment 0.263 0.00173 0.05 0.263 0.00581 0.21 0.188 0.8606 3031080 ChemDiv3_010145 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCCc4ccsc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N04 compound treatment 0.238 -0.0233 -0.73 0.206 -0.0512 -1.86 -1.8331 -0.916 3030865 ChemDiv3_010146 S=C(NCc1ccccc1)N2CCn3c(C2)nc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N05 compound treatment 0.233 -0.0283 -0.89 0.249 -0.00819 -0.3 -0.8367 -0.8958 3030868 ChemDiv3_010147 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NCc4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N06 compound treatment 0.264 0.00273 0.09 0.228 -0.0292 -1.06 -0.691 -0.6481 3030932 ChemDiv3_010148 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCc3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N07 compound treatment 0.23 -0.0313 -0.98 0.241 -0.0162 -0.59 -1.1091 -0.9705 3030934 ChemDiv3_010149 CCCCN(Cc1ccco1)C(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N08 compound treatment 0.25 -0.0113 -0.35 0.264 0.00681 0.25 -0.0741 -0.1717 3030937 ChemDiv3_010150 COc1ccc(cc1)N2CCN(CC2)C(C(C)NC(=O)c3ccccc3OC)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N09 compound treatment 0.256 -0.00527 -0.16 0.26 0.00281 0.1 -0.0442 -0.2277 3030939 ChemDiv3_010151 CC1CCCN(C1)C(=O)C(Cc2ccccc2)NS(=O)(=O)c3ccc4NC(=O)CCc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N10 compound treatment 0.204 -0.0573 -1.79 0.278 0.0208 0.76 -0.7321 -0.3761 3030941 ChemDiv3_010152 CCOC(=O)C(C)(C)Sc1nc(nc2n(C)c(=O)n(C)c(=O)c12)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N11 compound treatment 0.26 -0.00127 -0.04 0.269 0.0118 0.43 0.2761 0.6392 3030943 ChemDiv3_010153 OC(=O)CSc1c2CCCCc2nc3cc(ccc13)C(=O)Nc4cccc(c4)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N12 compound treatment 0.262 7.33E-4 0.02 0.188 -0.0692 -2.52 -1.7651 -0.7006 3120369 ChemDiv3_010154 CCN(CC)S(=O)(=O)c1ccc(NC2N(Cc3ccccc3)C(=O)c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N13 compound treatment 0.273 0.0117 0.37 0.254 -0.00319 -0.12 0.1777 0.4613 3120370 ChemDiv3_010155 Clc1c2CCCCc2nc3cc(ccc13)C(=O)NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N14 compound treatment 0.27 0.00873 0.27 0.269 0.0118 0.43 0.4975 0.9761 1681444 ChemDiv3_010156 Cc1ccc(NC(=O)c2nccnc2C(=O)O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N15 compound treatment 0.257 -0.00427 -0.13 0.261 0.00381 0.14 0.0037 0.0191 3120371 ChemDiv3_010157 CN(C(=O)c1ccc2c(Cl)c3CCCCc3nc2c1)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N16 compound treatment 0.286 0.0247 0.77 0.267 0.00981 0.36 0.8003 0.9383 1027433 ChemDiv3_010158 OC(=O)c1ccnc(Cl)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N17 compound treatment 0.184 -0.0773 -2.42 0.256 -0.00119 -0.04 -1.7414 -0.7196 3030950 ChemDiv3_010159 COC(CNC(=O)c1ccc2c(Cl)c3CCCCc3nc2c1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N18 compound treatment 0.231 -0.0303 -0.95 0.186 -0.0712 -2.59 -2.503 -0.9069 3120372 ChemDiv3_010160 CC1CCN(CC1)c2cc(C)c3c(O)cccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N19 compound treatment 0.235 -0.0263 -0.82 0.243 -0.0142 -0.52 -0.9469 -0.9749 3031012 ChemDiv3_010161 CC(C)N(Cc1nc(no1)c2cccc(C)c2)C(=O)/C=C/c3ccccc3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N20 compound treatment 0.217 -0.0443 -1.39 0.221 -0.0362 -1.32 -1.9119 -0.9997 3031014 ChemDiv3_010162 CCOC(=O)c1ccc(NC2CCCc3c2[nH]c4ccc(C)cc34)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N21 compound treatment 0.247 -0.0143 -0.45 0.258 8.12E-4 0.03 -0.295 -0.6588 3031016 ChemDiv3_010163 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCC3CCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N22 compound treatment 0.243 -0.0183 -0.57 0.245 -0.0122 -0.44 -0.7183 -0.9921 3031018 ChemDiv3_010164 CCn1c(C)c(C2=CCN(CC2)S(=O)(=O)c3ccccc3)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N23 mock treatment 0.268 0.00673 0.21 0.271 0.0138 0.5 0.5047 0.9255 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 N24 positive control 0.001 -0.26 -8.15 0.004 -0.253 -9.22 -12.2816 -0.9981 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O01 compound treatment 0.224 -0.0373 -1.17 0.272 0.0148 0.54 -0.4438 -0.3452 3031020 ChemDiv3_010165 CC(CCc1ccccc1)NC(=O)COc2cc(=O)n(C)c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O02 compound treatment 0.277 0.0157 0.49 0.275 0.0178 0.65 0.807 0.9908 3031023 ChemDiv3_010166 CCn1c(=O)cc(SCC(=O)NC2CCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O03 compound treatment 0.238 -0.0233 -0.73 0.263 0.00581 0.21 -0.3655 -0.4818 3120373 ChemDiv3_010167 CCN(CC)C(=O)COc1cc(=O)n(CC)c2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O04 compound treatment 0.125 -0.136 -4.27 0.14 -0.117 -4.27 -6.0344 -1.0 3120374 ChemDiv3_010168 CCN(CC)c1ccc2cc(c(=O)oc2c1)S(=O)(=O)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O05 compound treatment 0.27 0.00873 0.27 0.205 -0.0522 -1.9 -1.1503 -0.5992 3031029 ChemDiv3_010169 Cn1c(=O)cc(OCCCC(=O)NCC2(CCCC2)c3ccccc3)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O06 compound treatment 0.268 0.00673 0.21 0.274 0.0168 0.61 0.582 0.8988 3120375 ChemDiv3_010170 Fc1ccc(cc1)c2cc(COCC(=O)NCc3cccs3)no2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O07 compound treatment 0.261 -2.67E-4 -0.01 0.268 0.0108 0.39 0.2725 0.692 3120376 ChemDiv3_010171 CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NC3CCCC(C)C3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O08 compound treatment 0.269 0.00773 0.24 0.268 0.0108 0.39 0.4496 0.9728 3031033 ChemDiv3_010172 Cc1ccc(cc1)c2cc3C(=O)CC(C)(C)Cc3n2c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O09 compound treatment 0.23 -0.0313 -0.98 0.271 0.0138 0.5 -0.3367 -0.3059 3120377 ChemDiv3_010173 CN(Cc1ccco1)C(=O)C2CCCN2S(=O)(=O)c3cccc4nsnc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O10 compound treatment 0.232 -0.0293 -0.92 0.25 -0.00719 -0.26 -0.8331 -0.8741 3031082 ChemDiv3_010174 COc1cccc(c1)c2cc([nH]n2)C(=O)N3CCN(CC3)c4cc(C)ccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O11 compound treatment 0.262 7.33E-4 0.02 0.232 -0.0252 -0.92 -0.6323 -0.6892 3031084 ChemDiv3_010175 O=C([C@H](Cc1ccccc1)N2Cc3ccccc3C2=O)N4CCN(CC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O12 compound treatment 0.289 0.0277 0.87 0.271 0.0138 0.5 0.9697 0.9663 3031086 ChemDiv3_010176 CCC(Sc1nnc(c2c[nH]c3ccccc23)n1C)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O13 compound treatment 0.273 0.0117 0.37 0.271 0.0138 0.5 0.6154 0.9881 3031088 ChemDiv3_010177 O=C(NCc1ccco1)[C@H](Cc2ccccc2)N3Cc4ccccc4C3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O14 compound treatment 0.273 0.0117 0.37 0.28 0.0228 0.83 0.8471 0.9327 3031089 ChemDiv3_010178 CN(C1CCCCC1)C(=O)c2cc3c(Cl)nc4ccccc4c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O15 compound treatment 0.275 0.0137 0.43 0.269 0.0118 0.43 0.6082 1.0 3031092 ChemDiv3_010179 COc1ccc(NC(=O)CCc2c(C)nc3cc(nn3c2C)c4ccc(Cl)cc4)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O16 compound treatment 0.229 -0.0323 -1.01 0.269 0.0118 0.43 -0.4103 -0.3737 3120378 ChemDiv3_010180 Clc1nc2ccccc2c3sc(cc13)C(=O)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O17 compound treatment 0.264 0.00273 0.09 0.24 -0.0172 -0.63 -0.382 -0.6048 3031095 ChemDiv3_010181 CN(C(=O)CCc1c(C)nc2ncnn2c1C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O18 compound treatment 0.245 -0.0163 -0.51 0.263 0.00581 0.21 -0.2105 -0.3817 3120379 ChemDiv3_010182 COc1ccc(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O19 compound treatment 0.233 -0.0283 -0.89 0.243 -0.0142 -0.52 -0.9912 -0.9671 3031097 ChemDiv3_010183 CCOC(=O)C1=C(CNc2cccnc2)NC(=O)NC1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O20 compound treatment 0.217 -0.0443 -1.39 0.265 0.00781 0.28 -0.779 -0.5505 3120380 ChemDiv3_010184 Cc1ccc(CNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O21 compound treatment 0.286 0.0247 0.77 0.258 8.12E-4 0.03 0.5686 0.7336 3120381 ChemDiv3_010185 CCn1c(=O)cc(SCC(=O)N(C)Cc2ccccc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O22 compound treatment 0.269 0.00773 0.24 0.271 0.0138 0.5 0.5269 0.9439 3031100 ChemDiv3_010186 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)N4CCN(Cc5ccccc5)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O23 mock treatment 0.271 0.00973 0.3 0.229 -0.0282 -1.03 -0.5102 -0.4766 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 O24 positive control 0.002 -0.259 -8.12 0.002 -0.255 -9.29 -12.311 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P01 compound treatment 0.191 -0.0703 -2.2 0.259 0.00181 0.07 -1.5092 -0.6856 3120382 ChemDiv3_010187 CCn1c(=O)c2cc(sc2c3ccccc13)C(=O)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P02 compound treatment 0.271 0.00973 0.3 0.272 0.0148 0.54 0.5969 0.9635 3120383 ChemDiv3_010188 O=S(=O)(N1CCn2c(C1)nc3ccccc23)c4ccc(cc4)C5CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P03 compound treatment 0.209 -0.0523 -1.64 0.223 -0.0342 -1.24 -2.0375 -0.9909 3031256 ChemDiv3_010189 CC(C)NC(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P04 compound treatment 0.264 0.00273 0.09 0.242 -0.0152 -0.55 -0.3305 -0.5906 3031258 ChemDiv3_010190 CC1CCC(CC1)NC(=O)c2oc(=O)c3ccccc3c2c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P05 compound treatment 0.267 0.00573 0.18 0.213 -0.0442 -1.61 -1.0107 -0.6243 3031260 ChemDiv3_010191 Cc1ccc2oc(=O)c3cc(sc3c2c1)C(=O)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P06 compound treatment 0.277 0.0157 0.49 0.277 0.0198 0.72 0.8585 0.9827 3031261 ChemDiv3_010192 CCC(=O)NC(C)C(N1CCOCC1)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P07 compound treatment 0.23 -0.0313 -0.98 0.247 -0.0102 -0.37 -0.9546 -0.9118 3031263 ChemDiv3_010193 CCOc1ccc(CCNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P08 compound treatment 0.258 -0.00327 -0.1 0.26 0.00281 0.1 1.0E-4 6.0E-4 3031266 ChemDiv3_010194 CC(NS(=O)(=O)c1ccc(Cl)cc1)C(N2CCN(C)CC2)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P09 compound treatment 0.191 -0.0703 -2.2 0.249 -0.00819 -0.3 -1.7667 -0.7956 3120384 ChemDiv3_010195 CCc1cccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c3ccc4NC(=O)CCc4c3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P10 compound treatment 0.267 0.00573 0.18 0.275 0.0178 0.65 0.5856 0.8701 3031270 ChemDiv3_010196 CC1CCN(CC1)C(=O)CSc2nc(nc3n(C)c(=O)n(C)c(=O)c23)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P11 compound treatment 0.264 0.00273 0.09 0.208 -0.0492 -1.79 -1.2059 -0.6725 3120385 ChemDiv3_010197 OC(=O)CSc1c2CCCCc2nc3cc(ccc13)C(=O)Nc4ccc(F)c(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P12 compound treatment 0.268 0.00673 0.21 0.262 0.00481 0.18 0.273 0.9958 3031337 ChemDiv3_010198 Clc1cccc(c1)C(=O)OC2N(Cc3ccccc3)C(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P13 compound treatment 0.274 0.0127 0.4 0.266 0.00881 0.32 0.5088 0.9942 3031339 ChemDiv3_010199 CN(C1CCCCC1)C(=O)c2ccc3c(Cl)c4CCCCc4nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P14 compound treatment 0.272 0.0107 0.34 0.271 0.0138 0.5 0.5933 0.9808 3031340 ChemDiv3_010200 OC(=O)[C@H](Cc1ccccc1)N2C(=O)c3ccncc3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P15 compound treatment 0.28 0.0187 0.59 0.275 0.0178 0.65 0.8734 0.9987 3031342 ChemDiv3_010201 CC(C)CCNC(=O)c1ccc2c(Cl)c3CCCCc3nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P16 compound treatment 0.231 -0.0303 -0.95 0.268 0.0108 0.39 -0.3918 -0.3817 3031345 ChemDiv3_010202 COc1ccc(CNC(=O)OCc2nccnc2C(=O)Nc3ccc(Br)cn3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P17 compound treatment 0.215 -0.0463 -1.45 0.166 -0.0912 -3.32 -3.3722 -0.9309 3031346 ChemDiv3_010203 Clc1c2CCCCc2nc3cc(ccc13)C(=O)N4CCC(=CC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P18 compound treatment 0.231 -0.0303 -0.95 0.236 -0.0212 -0.77 -1.2157 -0.9948 3031348 ChemDiv3_010204 CN(Cc1ccccc1)c2cc(C)c3ccc(O)cc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P19 compound treatment 0.252 -0.00927 -0.29 0.265 0.00781 0.28 -0.004 -0.0099 3120386 ChemDiv3_010205 Cc1cccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc23)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P20 compound treatment 0.198 -0.0633 -1.98 0.266 0.00881 0.32 -1.174 -0.585 3120387 ChemDiv3_010206 CCOC(=O)c1ccc(NC2CCCc3c2n(C)c4ccc(C)cc34)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P21 compound treatment 0.276 0.0147 0.46 0.255 -0.00219 -0.08 0.2699 0.5765 3031355 ChemDiv3_010207 CCOC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCc3cccc(OC)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P22 compound treatment 0.208 -0.0533 -1.67 0.214 -0.0432 -1.57 -2.2914 -0.9996 3120388 ChemDiv3_010208 Cc1[nH]c2ccccc2c1C3=CCN(CC3)S(=O)(=O)Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P23 mock treatment 0.264 0.00273 0.09 0.21 -0.0472 -1.72 -1.1544 -0.6711 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2029 P24 positive control 0.002 -0.259 -8.12 0.002 -0.255 -9.29 -12.311 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A01 compound treatment 0.25 0.00253 0.08 0.245 -0.00653 -0.24 -0.1121 -0.4471 3031756 ChemDiv3_010209 COc1ccc(Cl)cc1NC(=O)c2cnn(c2C3CCNCC3)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A02 compound treatment 0.227 -0.0205 -0.64 0.231 -0.0205 -0.75 -0.9818 -0.9971 3120389 ChemDiv3_010210 Cc1ccc(Cl)cc1N2CCN(CCCNC(=O)c3cc4c(C)nc5ccccc5c4o3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A03 compound treatment 0.25 0.00253 0.08 0.231 -0.0205 -0.75 -0.4726 -0.6286 3031821 ChemDiv3_010211 Cc1cccc(NC(=O)c2cnn(c2C3CCN(CC3)C(=O)OC(C)(C)C)c4ccc(F)cc4)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A04 compound treatment 0.222 -0.0255 -0.8 0.23 -0.0215 -0.78 -1.1183 -1.0 3120390 ChemDiv3_010212 COc1ccc(cc1)C2SC[C@@H]3N2C(=S)N(C3=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A05 compound treatment 0.272 0.0245 0.77 0.246 -0.00553 -0.2 0.4008 0.5046 3031824 ChemDiv3_010213 O=C(CCc1nc2cccnc2n1c3ccccc3)NCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A06 compound treatment 0.26 0.0125 0.39 0.279 0.0275 1.0 0.9847 0.9165 3120391 ChemDiv3_010214 COC(=O)c1cc(=O)n(C2CCCCC2)/c(=N/C3CCCCC3)/s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A07 compound treatment 0.258 0.0105 0.33 0.264 0.0125 0.45 0.5542 0.9877 3031828 ChemDiv3_010215 COC(CN(C)C(=O)c1cc2c(Cl)nc3ccc(C)cc3c2s1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A08 compound treatment 0.256 0.00853 0.27 0.261 0.00947 0.34 0.4327 0.9921 3120392 ChemDiv3_010216 Fc1ccc(cc1)C2SC[C@@H]3N2C(=O)N(C3=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A09 compound treatment 0.223 -0.0245 -0.77 0.238 -0.0135 -0.49 -0.8902 -0.9772 3120393 ChemDiv3_010217 CN(C(=O)CSc1c2CCCCc2nc3cc(Cl)ccc13)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A10 compound treatment 0.235 -0.0125 -0.39 0.249 -0.00253 -0.09 -0.3413 -0.8508 3031834 ChemDiv3_010218 FC(F)(F)c1ccccc1C(=O)Nc2cccc(c2)c3cn4cccnc4n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A11 compound treatment 0.234 -0.0135 -0.42 0.243 -0.00853 -0.31 -0.5179 -0.9887 3120394 ChemDiv3_010219 Cc1ccc2oc(=O)c3cnn(CC(=O)NCC4(CCCC4)c5ccccc5)c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A12 compound treatment 0.262 0.0145 0.46 0.244 -0.00753 -0.27 0.1278 0.2406 3031837 ChemDiv3_010220 O=C(Nc1ccc(cc1)c2cn3cccnc3n2)/C=C\c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A13 compound treatment 0.265 0.0175 0.55 0.25 -0.00153 -0.06 0.3487 0.6319 3120565 ChemDiv3_010221 CC(C)CNc1cc(Cl)c2noc3-c4ccccc4C(=O)c1c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A14 compound treatment 0.219 -0.0285 -0.89 0.232 -0.0195 -0.71 -1.1332 -0.9937 3031840 ChemDiv3_010222 C(c1ccccc1)n2cc3c(nnc3c4ccccc24)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A15 compound treatment 0.263 0.0155 0.49 0.294 0.0425 1.55 1.4373 0.8867 3120566 ChemDiv3_010223 CC1(OC(=O)C[n+]2ccccc21)/C(=N/c3ccc(Cl)cc3)/C(=O)Nc4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A16 compound treatment 0.215 -0.0325 -1.02 0.207 -0.0445 -1.62 -1.8655 -0.9747 3120567 ChemDiv3_010224 Cc1ccc2nc(NC(=O)C3CCCN(C3)S(=O)(=O)c4ccc5n(C)c(=O)oc5c4)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A17 compound treatment 0.238 -0.00947 -0.3 0.278 0.0265 0.96 0.4718 0.468 3031907 ChemDiv3_010225 Cc1cc(on1)C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A18 compound treatment 0.273 0.0255 0.8 0.265 0.0135 0.49 0.9121 0.9725 3031909 ChemDiv3_010226 COc1ccc(cc1)C2=NOC(C2)C(=O)N3CCCCC3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A19 compound treatment 0.266 0.0185 0.58 0.265 0.0135 0.49 0.7571 0.9965 3120568 ChemDiv3_010227 Cc1noc(C(=O)N2CCN(CC2)c3cc(Cl)ccc3C)c1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A20 compound treatment 0.26 0.0125 0.39 0.263 0.0115 0.42 0.5727 0.9995 3120569 ChemDiv3_010228 COc1ccccc1C2=NOC(C2)C(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A21 compound treatment 0.266 0.0185 0.58 0.249 -0.00253 -0.09 0.3451 0.5873 3031914 ChemDiv3_010229 CCN(C(=O)c1cc2c(C)nc3ccccc3c2o1)c4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A22 compound treatment 0.267 0.0195 0.61 0.248 -0.00353 -0.13 0.3415 0.5464 3120570 ChemDiv3_010230 CC(C)NC(=O)C1CC(=NO1)c2ccc(F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A23 mock treatment 0.251 0.00353 0.11 0.246 -0.00553 -0.2 -0.0642 -0.2794 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 A24 positive control 0.001 -0.246 -7.72 0.003 -0.249 -9.05 -11.8562 -0.9969 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B01 compound treatment 0.249 0.00153 0.05 0.244 -0.00753 -0.27 -0.16 -0.5746 3031918 ChemDiv3_010231 COc1cc(Br)cc2cc3c(=O)n(nc3oc12)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B02 compound treatment 0.248 5.33E-4 0.02 0.258 0.00647 0.24 0.1783 0.7554 3120571 ChemDiv3_010232 CCOC(=O)c1ccccc1NC(=O)CSc2nnc(Cc3cccn3C)n2c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B03 compound treatment 0.274 0.0265 0.83 0.268 0.0165 0.6 1.0115 0.9872 3120572 ChemDiv3_010233 CCC(C(=O)OC)n1cnc2n(Cc3ccccc3F)nnc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B04 compound treatment 0.245 -0.00247 -0.08 0.252 4.67E-4 0.02 -0.0426 -0.5387 3030788 ChemDiv3_010234 C1CCN(C1)c2nc3c(nnn3c4ccccc24)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B05 compound treatment 0.268 0.0205 0.64 0.25 -0.00153 -0.06 0.4152 0.6433 3120573 ChemDiv3_010235 CCC(C(=O)OC)n1cnc2n(nnc2c1=O)c3cccc(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B06 compound treatment 0.25 0.00253 0.08 0.257 0.00547 0.2 0.1968 0.9186 3120574 ChemDiv3_010236 Fc1ccc(Cn2cc(c(=O)c3cc(F)ccc23)S(=O)(=O)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B07 compound treatment 0.235 -0.0125 -0.39 0.219 -0.0325 -1.18 -1.1137 -0.8929 3030792 ChemDiv3_010237 COc1ccc(CCC(=O)Nc2n[nH]c3nc4cc(OC)ccc4cc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B08 compound treatment 0.258 0.0105 0.33 0.278 0.0265 0.96 0.9147 0.898 3120575 ChemDiv3_010238 Cc1nc2c3ccccc3n4c(CCCC(=O)NCCc5ccc(Cl)cc5)nnc4n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B09 compound treatment 0.113 -0.134 -4.21 0.149 -0.103 -3.73 -5.6173 -0.9982 3120576 ChemDiv3_010239 CN(CCNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B10 compound treatment 0.255 0.00753 0.24 0.272 0.0205 0.75 0.6938 0.8875 3030798 ChemDiv3_010240 CCOCC(=O)Nc1c(oc2ccccc12)C(=O)Nc3cccc(OC)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B11 compound treatment 0.258 0.0105 0.33 0.27 0.0185 0.67 0.7087 0.9463 3030799 ChemDiv3_010241 Cc1ncoc1C(=O)NCc2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B12 compound treatment 0.27 0.0225 0.71 0.257 0.00547 0.2 0.6397 0.8725 3120577 ChemDiv3_010242 CCc1ccc(NC(=O)c2cnn3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B13 compound treatment 0.273 0.0255 0.8 0.256 0.00447 0.16 0.6804 0.8339 3120578 ChemDiv3_010243 CCCSc1nnc(Cn2c(=O)sc3ccccc23)n1CCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B14 compound treatment 0.253 0.00553 0.17 0.265 0.0135 0.49 0.4692 0.9023 3030805 ChemDiv3_010244 O=C(NCCc1ccsc1)c2cnn3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B15 compound treatment 0.241 -0.00647 -0.2 0.259 0.00747 0.27 0.0491 0.1447 3120579 ChemDiv3_010245 COc1ccc(cc1)c2cc(N)n(n2)S(=O)(=O)Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B16 compound treatment 0.246 -0.00147 -0.05 0.255 0.00347 0.13 0.0568 0.4227 3030869 ChemDiv3_010246 CCOC(=O)N1CCc2c(C1)sc3n(CC(=O)NC(C)CC)c(=O)n(Cc4ccccc4)c(=O)c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B17 compound treatment 0.229 -0.0185 -0.58 0.268 0.0165 0.6 0.0151 0.0181 3120580 ChemDiv3_010247 OC(=O)CSc1c2CCCc2nc3cc(ccc13)C(=O)NCC4COc5ccccc5O4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B18 compound treatment 0.268 0.0205 0.64 0.259 0.00747 0.27 0.6469 0.9267 3030873 ChemDiv3_010248 CC(C)NC(=O)Cn1nc(Cc2ccncc2)c3ccccc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B19 compound treatment 0.219 -0.0285 -0.89 0.211 -0.0405 -1.48 -1.6739 -0.9708 3120581 ChemDiv3_010249 COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCc4ccccc4)c(=S)[nH]c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B20 compound treatment 0.262 0.0145 0.46 0.256 0.00447 0.16 0.4368 0.9038 3120582 ChemDiv3_010250 CCOC(=O)N1CCC(CC1)NC(=O)Cn2nc(Cc3cccnc3)c4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B21 compound treatment 0.277 0.0295 0.92 0.253 0.00147 0.05 0.6917 0.7467 3030877 ChemDiv3_010251 Cn1cccc1Cc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2CCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B22 compound treatment 0.197 -0.0505 -1.58 0.196 -0.0555 -2.02 -2.5472 -0.9926 3120583 ChemDiv3_010252 O=C(NCc1ccccc1)c2ccc3SCCN(Cc4ccccc4)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B23 mock treatment 0.243 -0.00447 -0.14 0.251 -5.33E-4 -0.02 -0.1126 -0.7976 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 B24 positive control 0.001 -0.246 -7.72 -0.001 -0.253 -9.2 -11.9592 -0.9962 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C01 compound treatment 0.263 0.0155 0.49 0.265 0.0135 0.49 0.6907 1.0 3030880 ChemDiv3_010253 Nc1cccnc1NCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C02 compound treatment 0.216 -0.0315 -0.99 0.235 -0.0165 -0.6 -1.1224 -0.9721 3120584 ChemDiv3_010254 Fc1ccc(Cn2c(=O)cc([nH]c2=O)N3CCc4ccccc4C3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C03 compound treatment 0.28 0.0325 1.02 0.278 0.0265 0.96 1.4018 0.9996 3030886 ChemDiv3_010255 CCOC(=O)N1CCC(CC1)c2nc(C)sc2C(=O)NCc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C04 compound treatment 0.243 -0.00447 -0.14 0.25 -0.00153 -0.06 -0.1384 -0.9189 3030954 ChemDiv3_010256 COC(=O)c1cc(=O)n(C)/c(=N/c2ccc(F)cc2)/s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C05 compound treatment 0.281 0.0335 1.05 0.255 0.00347 0.13 0.8318 0.7864 3120585 ChemDiv3_010257 O=C(CCc1nc2cccnc2n1c3ccccc3)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C06 compound treatment 0.272 0.0245 0.77 0.285 0.0335 1.22 1.4049 0.9753 3030958 ChemDiv3_010258 C=CCN1C(CC(=O)Nc2ccccc2)C(=O)N(C1=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C07 compound treatment 0.259 0.0115 0.36 0.26 0.00847 0.31 0.4734 0.9969 3120586 ChemDiv3_010259 CN1CC(=O)N=C1NC(=O)c2cc3c(Cl)nc4ccc(C)cc4c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C08 compound treatment 0.269 0.0215 0.67 0.289 0.0375 1.36 1.4414 0.9472 3120587 ChemDiv3_010260 COC(=O)c1ccc(NC(=O)CC2N(C3CCCC3)C(=O)N(C2=O)c4ccc(F)cc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C09 compound treatment 0.234 -0.0135 -0.42 0.247 -0.00453 -0.17 -0.4149 -0.9162 3030965 ChemDiv3_010261 COc1ccc(CCNC(=O)CSc2c3CCCCc3nc4cc(Cl)ccc24)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C10 compound treatment 0.258 0.0105 0.33 0.269 0.0175 0.64 0.6829 0.9533 3120588 ChemDiv3_010262 O=C(CSCc1ccccc1)Nc2cccc(c2)c3cn4cccnc4n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C11 compound treatment 0.27 0.0225 0.71 0.273 0.0215 0.78 1.0516 0.9987 3120589 ChemDiv3_010263 Cc1ccc2oc(=O)c3cnn(CC(=O)NCCN4CCN(Cc5ccccc5)CC4)c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C12 compound treatment 0.253 0.00553 0.17 0.241 -0.0105 -0.38 -0.1487 -0.3533 3030968 ChemDiv3_010264 O=C(Cc1ccccc1)Nc2ccc(cc2)c3cn4cccnc4n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C13 compound treatment 0.257 0.00953 0.3 0.241 -0.0105 -0.38 -0.0601 -0.1237 3120590 ChemDiv3_010265 CC(C)Nc1cc(Br)c2noc3-c4ccccc4C(=O)c1c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C14 compound treatment 0.151 -0.0965 -3.02 0.233 -0.0185 -0.67 -2.6131 -0.8443 3120591 ChemDiv3_010266 CC(C)C(NS(=O)(=O)c1ccc2nc(C)sc2c1)C(=O)N3CCn4c3nc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C15 compound treatment 0.229 -0.0185 -0.58 0.258 0.00647 0.24 -0.2424 -0.3882 3031039 ChemDiv3_010267 O=C(Nc1ccccc1)C2N(C(=O)C[n+]3ccccc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C16 compound treatment 0.261 0.0135 0.42 0.264 0.0125 0.45 0.6206 0.9994 3120755 ChemDiv3_010268 Cn1c(=O)n(C)c2ccc(cc2c1=O)S(=O)(=O)NCCC(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C17 compound treatment 0.248 5.33E-4 0.02 0.282 0.0305 1.11 0.7962 0.7177 3031045 ChemDiv3_010269 Cc1cc(on1)C(=O)NCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C18 compound treatment 0.257 0.00953 0.3 0.25 -0.00153 -0.06 0.1716 0.5651 3120756 ChemDiv3_010270 COc1ccc(cc1)C2=NOC(C2)C(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C19 compound treatment 0.275 0.0275 0.86 0.269 0.0175 0.64 1.0594 0.9888 3120757 ChemDiv3_010271 CC(C)c1ccc(cc1)N(CC(=O)N2CCCC2)S(=O)(=O)c3c(C)nn(C)c3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C20 compound treatment 0.268 0.0205 0.64 0.266 0.0145 0.53 0.8271 0.9951 3031051 ChemDiv3_010272 Fc1ccc(cc1)C2=NOC(C2)C(=O)Nc3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C21 compound treatment 0.265 0.0175 0.55 0.234 -0.0175 -0.64 -0.0632 -0.0751 3032301 ChemDiv3_010273 CCOc1ccc(CCNC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C22 compound treatment 0.262 0.0145 0.46 0.258 0.00647 0.24 0.4883 0.953 3032302 ChemDiv3_010274 Fc1ccccc1C2=NOC(C2)C(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C23 mock treatment 0.252 0.00453 0.14 0.255 0.00347 0.13 0.1896 0.9983 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 C24 positive control -0.001 -0.248 -7.78 0.0 -0.252 -9.16 -11.9778 -0.9967 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D01 compound treatment 0.249 0.00153 0.05 0.26 0.00847 0.31 0.2519 0.8075 3032303 ChemDiv3_010275 CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c3ccc(SC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D02 compound treatment 0.254 0.00653 0.2 0.27 0.0185 0.67 0.6201 0.8823 3032304 ChemDiv3_010276 Cc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2c4ccc(F)cc4)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D03 compound treatment 0.25 0.00253 0.08 0.255 0.00347 0.13 0.1453 0.9749 3032305 ChemDiv3_010277 Clc1ccc(Cn2nnc3c(=O)n(CC(=O)N4CCCc5ccccc45)cnc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D04 compound treatment 0.244 -0.00347 -0.11 0.238 -0.0135 -0.49 -0.4252 -0.8427 3120758 ChemDiv3_010278 NS(=O)(=O)c1ccc(CCNc2nc3c(nnn3c4ccccc24)c5ccc(Cl)cc5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D05 compound treatment 0.252 0.00453 0.14 0.229 -0.0225 -0.82 -0.4798 -0.5762 3032306 ChemDiv3_010279 Clc1cccc(c1)n2nnc3c(=O)n(CC(=O)OCc4ccccc4)cnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D06 compound treatment 0.255 0.00753 0.24 0.267 0.0155 0.56 0.565 0.9254 3032307 ChemDiv3_010280 CSc1nc(nc2Oc3ccccc3Cc12)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D07 compound treatment 0.259 0.0115 0.36 0.26 0.00847 0.31 0.4734 0.9969 3120759 ChemDiv3_010281 Clc1c2CCCc2nc3cc(ccc13)C(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D08 compound treatment 0.254 0.00653 0.2 0.273 0.0215 0.78 0.6974 0.8631 3120760 ChemDiv3_010282 Cc1nc2c3ccccc3n4c(CCCC(=O)NCc5ccc(C)cc5)nnc4n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D09 compound treatment 0.232 -0.0155 -0.48 0.24 -0.0115 -0.42 -0.6394 -0.9975 3032308 ChemDiv3_010283 CC1CCCCC1NC(=O)Cn2ncc3c(=O)oc4ccccc4c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D10 compound treatment 0.225 -0.0225 -0.7 0.231 -0.0205 -0.75 -1.0261 -0.9995 3120761 ChemDiv3_010284 COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D11 compound treatment 0.258 0.0105 0.33 0.268 0.0165 0.6 0.6572 0.9604 3032309 ChemDiv3_010285 Cc1ncoc1C(=O)NCCC(c2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D12 compound treatment 0.288 0.0405 1.27 0.254 0.00247 0.09 0.961 0.7553 3120762 ChemDiv3_010286 CCOC(=O)N1CCN(CC1)C(=O)c2cnn3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D13 compound treatment 0.198 -0.0495 -1.55 0.262 0.0105 0.38 -0.8258 -0.5177 3120763 ChemDiv3_010287 CSc1nnc(Cn2c(=O)sc3ccccc23)n1c4ccccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D14 compound treatment 0.14 -0.107 -3.37 0.254 0.00247 0.09 -2.316 -0.688 3032310 ChemDiv3_010288 O=C(NCC1CCN(C1)C2CCCC2)c3cnn4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D15 compound treatment 0.235 -0.0125 -0.39 0.267 0.0155 0.56 0.1222 0.1783 3120764 ChemDiv3_010289 CCOC(=O)N1CCC(CC1)Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D16 compound treatment 0.248 5.33E-4 0.02 0.254 0.00247 0.09 0.0753 0.8245 3032311 ChemDiv3_010290 Cc1nc2c3ccccc3n(CC(=O)c4ccc(Br)cc4)c(=O)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D17 compound treatment 0.236 -0.0115 -0.36 0.269 0.0175 0.64 0.1958 0.2681 3120765 ChemDiv3_010291 CC1CC(C)CN(CCCNC(=O)c2ccc3c(SCC(=O)O)c4CCCc4nc3c2)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D18 compound treatment 0.271 0.0235 0.74 0.26 0.00847 0.31 0.7391 0.9252 3120766 ChemDiv3_010292 CN(C(=O)Cn1nc(Cc2ccncc2)c3ccccc3c1=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D19 compound treatment 0.258 0.0105 0.33 0.25 -0.00153 -0.06 0.1938 0.5792 3032312 ChemDiv3_010293 COc1ccc2[nH]c3c(=O)n(CC(=O)NCCc4ccc(OC)c(OC)c4)c(=S)[nH]c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D20 compound treatment 0.259 0.0115 0.36 0.257 0.00547 0.2 0.3961 0.9606 3120767 ChemDiv3_010294 CN(Cc1ccccc1)C(=O)C2CCCN2S(=O)(=O)c3ccc4n(C)c(=O)c(=O)n(C)c4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D21 compound treatment 0.28 0.0325 1.02 0.253 0.00147 0.05 0.7581 0.7432 3120768 ChemDiv3_010295 Cn1cccc1Cc2nnc(SCC(=O)NC3CCCCC3)n2CCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D22 compound treatment 0.253 0.00553 0.17 0.242 -0.00953 -0.35 -0.1229 -0.3169 3032313 ChemDiv3_010296 O=C(NC1CC1)c2ccc3SCCN(Cc4ccccc4)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D23 mock treatment 0.246 -0.00147 -0.05 0.245 -0.00653 -0.24 -0.2007 -0.8283 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 D24 positive control 0.001 -0.246 -7.72 0.001 -0.251 -9.12 -11.9077 -0.9965 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E01 compound treatment 0.26 0.0125 0.39 0.265 0.0135 0.49 0.6242 0.9939 3120769 ChemDiv3_010297 Cc1cc(C)c2c(nn3c(C)c(CCC(=O)O)c(C)nc23)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E02 compound treatment 0.255 0.00753 0.24 0.269 0.0175 0.64 0.6165 0.9089 3032314 ChemDiv3_010298 CC1CN(CC(C)O1)c2cc(=O)n(c3ccc(Cl)cc3)c(=O)[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E03 compound treatment 0.269 0.0215 0.67 0.252 4.67E-4 0.02 0.4888 0.7247 3120770 ChemDiv3_010299 CCOC(=O)c1cnn(c1C2CCN(CC2)C(=O)OC(C)(C)C)c3ccc(cc3)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E04 compound treatment 0.255 0.00753 0.24 0.253 0.00147 0.05 0.2046 0.8458 3120771 ChemDiv3_010300 COc1ccc(NC(=O)CC2N(C(C)C)C(=O)N(C2=O)c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E05 compound treatment 0.276 0.0285 0.89 0.244 -0.00753 -0.27 0.4378 0.4684 3032315 ChemDiv3_010301 O=C(CCc1nc2cccnc2n1c3ccccc3)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E06 compound treatment 0.241 -0.00647 -0.2 0.252 4.67E-4 0.02 -0.1312 -0.6455 3120772 ChemDiv3_010302 CCOC(=O)c1ccc(NC(=O)CC2N(Cc3cccs3)C(=O)N(C2=O)c4ccc(F)cc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E07 compound treatment 0.222 -0.0255 -0.8 0.221 -0.0305 -1.11 -1.35 -0.9867 3032316 ChemDiv3_010303 COc1cc2CCN(C(C)c2cc1OC)C(=O)c3cc4c(Cl)nc5ccc(C)cc5c4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E08 compound treatment 0.251 0.00353 0.11 0.251 -5.33E-4 -0.02 0.0645 0.5742 3120773 ChemDiv3_010304 CCOc1ccc(cc1)c2cc(CCCC(=O)Nc3ccc(CC)cc3)no2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E09 compound treatment 0.234 -0.0135 -0.42 0.203 -0.0485 -1.77 -1.5478 -0.8519 3032317 ChemDiv3_010305 CN(Cc1ccccc1)C(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E10 compound treatment 0.258 0.0105 0.33 0.275 0.0235 0.85 0.8374 0.9143 3120774 ChemDiv3_010306 Cc1ccc(cc1NC(=O)CC(C)(C)C)c2cn3cccnc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E11 compound treatment 0.266 0.0185 0.58 0.262 0.0105 0.38 0.6799 0.9792 3120775 ChemDiv3_010307 Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4cccnc4)c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E12 compound treatment 0.229 -0.0185 -0.58 0.258 0.00647 0.24 -0.2424 -0.3882 3032318 ChemDiv3_010308 Cc1c(nc2ncccn12)c3cccc(NC(=O)C(C)(C)Oc4ccc(Cl)cc4)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E13 compound treatment 0.144 -0.103 -3.24 0.226 -0.0255 -0.93 -2.9484 -0.8747 3120776 ChemDiv3_010309 CC(C)CNc1cc(NCCO)c2C(=O)c3ccccc3-c4onc1c42 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E14 compound treatment 0.252 0.00453 0.14 0.26 0.00847 0.31 0.3184 0.938 3120777 ChemDiv3_010310 COc1ccc(CNC(=O)C(NS(=O)(=O)c2ccc3nc(C)sc3c2)C(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E15 compound treatment 0.261 0.0135 0.42 0.277 0.0255 0.93 0.9553 0.937 3032319 ChemDiv3_010311 Cc1cccc(C)c1/N=C/2\Oc3ccccc3NC2(C)c4ccccn4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E16 compound treatment 0.25 0.00253 0.08 0.251 -5.33E-4 -0.02 0.0424 0.5187 3120778 ChemDiv3_010312 CC1CCCN(C1)C(=O)CCNS(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E17 compound treatment 0.243 -0.00447 -0.14 0.266 0.0145 0.53 0.2736 0.502 3032320 ChemDiv3_010313 Cc1cc(on1)C(=O)NC(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E18 compound treatment 0.272 0.0245 0.77 0.189 -0.0625 -2.28 -1.0668 -0.4439 3032321 ChemDiv3_010314 COc1ccc(cc1)C2=NOC(C2)C(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E19 compound treatment 0.221 -0.0265 -0.83 0.251 -5.33E-4 -0.02 -0.5998 -0.7235 3120779 ChemDiv3_010315 O=C(Nc1ccc(Cc2ccncc2)cc1)c3cc4ccccn4n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E20 compound treatment 0.265 0.0175 0.55 0.262 0.0105 0.38 0.6577 0.9841 3120780 ChemDiv3_010316 Fc1ccc(cc1)C2=NOC(C2)C(=O)NCC3CCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E21 compound treatment 0.248 5.33E-4 0.02 0.219 -0.0325 -1.18 -0.8258 -0.6971 3032322 ChemDiv3_010317 CCc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E22 compound treatment 0.256 0.00853 0.27 0.259 0.00747 0.27 0.3812 1.0 3120781 ChemDiv3_010318 CN(C(=O)C1CC(=NO1)c2ccccc2F)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E23 mock treatment 0.248 5.33E-4 0.02 0.243 -0.00853 -0.31 -0.2079 -0.6681 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 E24 positive control 0.0 -0.247 -7.75 0.003 -0.249 -9.05 -11.8784 -0.997 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F01 compound treatment 0.255 0.00753 0.24 0.246 -0.00553 -0.2 0.0243 0.0785 3120961 ChemDiv3_010319 CCc1ccc(NC(=O)Cn2cc(c(=O)c3ccccc23)S(=O)(=O)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F02 compound treatment 0.246 -0.00147 -0.05 0.266 0.0145 0.53 0.34 0.643 3032323 ChemDiv3_010320 CCSc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2c4ccc(F)cc4)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F03 compound treatment 0.263 0.0155 0.49 0.255 0.00347 0.13 0.4332 0.8621 3120962 ChemDiv3_010321 Clc1ccc(Cn2nnc3c(=O)n(CC(=O)NC4CCCCC4)cnc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F04 compound treatment 0.238 -0.00947 -0.3 0.241 -0.0105 -0.38 -0.4808 -0.9919 3032324 ChemDiv3_010322 CC(=O)NCCNc1nc2c(nnn2c3ccccc13)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F05 compound treatment 0.244 -0.00347 -0.11 0.229 -0.0225 -0.82 -0.6569 -0.7937 3120963 ChemDiv3_010323 COc1cccc(c1)n2nnc3c(=O)n(CC(=O)c4ccc(Cl)cc4)cnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F06 compound treatment 0.246 -0.00147 -0.05 0.233 -0.0185 -0.67 -0.5096 -0.7535 3120964 ChemDiv3_010324 O=C(CSc1nc(nc2Oc3ccccc3Cc12)c4ccccc4)Nc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F07 compound treatment 0.203 -0.0445 -1.39 0.192 -0.0595 -2.17 -2.5174 -0.9771 3032325 ChemDiv3_010325 CCN(CC)S(=O)(=O)c1ccc(Nc2c3CCCCc3nc4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F08 compound treatment 0.265 0.0175 0.55 0.28 0.0285 1.04 1.1212 0.9558 3120965 ChemDiv3_010326 OC(=O)CCCc1nnc2n3nc(nc3c4ccccc4n12)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F09 compound treatment 0.235 -0.0125 -0.39 0.235 -0.0165 -0.6 -0.7017 -0.978 3120966 ChemDiv3_010327 CC(C)N(C1CCCCC1)C(=O)Cn2ncc3c(=O)oc4ccccc4c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F10 compound treatment 0.247 -4.67E-4 -0.01 0.267 0.0155 0.56 0.3879 0.6885 3032326 ChemDiv3_010328 Cc1cccc(OCC(=O)Nc2c(oc3ccccc23)C(=O)Nc4cccc(F)c4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F11 compound treatment 0.215 -0.0325 -1.02 0.264 0.0125 0.45 -0.3979 -0.3574 3120967 ChemDiv3_010329 Cc1ncoc1C(=O)Nc2ccccc2F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F12 compound treatment 0.279 0.0315 0.99 0.262 0.0105 0.38 0.9677 0.9143 3032327 ChemDiv3_010330 O=C(N1CCc2ccccc12)c3cnn4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F13 compound treatment 0.269 0.0215 0.67 0.252 4.67E-4 0.02 0.4888 0.7247 3120968 ChemDiv3_010331 Clc1cccc(c1)n2c(Cn3c(=O)sc4ccccc34)nnc2SCc5ccccn5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F14 compound treatment 0.255 0.00753 0.24 0.192 -0.0595 -2.17 -1.366 -0.6265 3120969 ChemDiv3_010332 CCOC(=O)c1cnn(CCOC(=O)c2ccccc2F)c1NC(=O)c3ccccc3F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F15 compound treatment 0.26 0.0125 0.39 0.177 -0.0745 -2.71 -1.6415 -0.5986 3032328 ChemDiv3_010333 CCC(C)NC(=O)c1ccc2c(Cl)c3CCCc3nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F16 compound treatment 0.253 0.00553 0.17 0.222 -0.0295 -1.08 -0.6379 -0.5856 3120970 ChemDiv3_010334 COc1ccccc1NC(=O)Cn2c(=O)n3nc(C)nc3c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F17 compound treatment 0.24 -0.00747 -0.23 0.219 -0.0325 -1.18 -1.003 -0.8306 3032329 ChemDiv3_010335 CCN(C(=O)c1ccc2c(SCC(=O)O)c3CCCc3nc2c1)c4cc(Cl)ccc4OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F18 compound treatment 0.229 -0.0185 -0.58 0.254 0.00247 0.09 -0.3454 -0.5902 3120971 ChemDiv3_010336 COC(CNC(=O)Cn1nc(Cc2ccncc2)c3ccccc3c1=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F19 compound treatment 0.256 0.00853 0.27 0.261 0.00947 0.34 0.4327 0.9921 3120972 ChemDiv3_010337 COc1ccc2[nH]c3c(=O)n(CC(=O)NC4CCCCCC4)c(=S)[nH]c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F20 compound treatment 0.26 0.0125 0.39 0.26 0.00847 0.31 0.4955 0.9929 3032330 ChemDiv3_010338 CN(C)/C=C/c1onc(C)c1S(=O)(=O)N2CCCC(C2)C(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F21 compound treatment 0.279 0.0315 0.99 0.234 -0.0175 -0.64 0.2468 0.2099 3120973 ChemDiv3_010339 Cn1cccc1Cc2nnc(SCC(=O)NCc3ccco3)n2CCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F22 compound treatment 0.246 -0.00147 -0.05 0.237 -0.0145 -0.53 -0.4067 -0.7656 3032331 ChemDiv3_010340 CC(C)CCNC(=O)c1ccc2SCCN(Cc3ccccc3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F23 mock treatment 0.245 -0.00247 -0.08 0.248 -0.00353 -0.13 -0.1456 -0.9702 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 F24 positive control -0.002 -0.249 -7.81 0.004 -0.248 -9.01 -11.8969 -0.9975 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G01 compound treatment 0.261 0.0135 0.42 0.27 0.0185 0.67 0.7751 0.9752 3120974 ChemDiv3_010341 CN(Cc1ccccc1)C(=O)CCc2nc3cccnc3n2Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G02 compound treatment 0.258 0.0105 0.33 0.267 0.0155 0.56 0.6314 0.9675 3120975 ChemDiv3_010342 Clc1ccc(cc1)n2c(=O)cc([nH]c2=O)N3CCN(CC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G03 compound treatment 0.267 0.0195 0.61 0.254 0.00247 0.09 0.496 0.8023 3032332 ChemDiv3_010343 NCc1ccc2cc[nH]c(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G04 compound treatment 0.267 0.0195 0.61 0.262 0.0105 0.38 0.702 0.9741 3120976 ChemDiv3_010344 CCNC(=O)CC1N(CCOC)C(=O)N(C1=O)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G05 compound treatment 0.231 -0.0165 -0.52 0.162 -0.0895 -3.26 -2.6698 -0.8089 3032333 ChemDiv3_010345 O=C(CCc1nc2cccnc2n1c3ccccc3)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G06 compound treatment 0.26 0.0125 0.39 0.164 -0.0875 -3.19 -1.9762 -0.6154 3120977 ChemDiv3_010346 COC(=O)c1cc(=O)n(CCc2ccccc2)/c(=N/CCc3ccccc3)/s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G07 compound treatment 0.263 0.0155 0.49 0.264 0.0125 0.45 0.6649 0.9994 3032334 ChemDiv3_010347 CN1CCN(CCNC(=O)c2cc3c(Cl)nc4ccc(C)cc4c3s2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G08 compound treatment 0.263 0.0155 0.49 0.274 0.0225 0.82 0.9224 0.9692 3032480 ChemDiv3_010348 CCOc1ccc(cc1)c2cc(CCCC(=O)NCCc3ccccc3)no2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G09 compound treatment 0.225 -0.0225 -0.7 0.251 -5.33E-4 -0.02 -0.5112 -0.7263 3032481 ChemDiv3_010349 CC1CCCCN1C(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G10 compound treatment 0.114 -0.133 -4.18 0.274 0.0225 0.82 -2.3768 -0.5581 3032483 ChemDiv3_010350 CCCC(CCC)C(=O)Nc1cc(ccc1C)c2cn3cccnc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G11 compound treatment 0.266 0.0185 0.58 0.267 0.0155 0.56 0.8086 0.9999 3032484 ChemDiv3_010351 CCCN(CCC)C(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G12 compound treatment 0.234 -0.0135 -0.42 0.238 -0.0135 -0.49 -0.6466 -0.997 3032486 ChemDiv3_010352 Clc1ccc(NC(=O)Nc2cccc(c2)c3cn4cccnc4n3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G13 compound treatment 0.249 0.00153 0.05 0.15 -0.102 -3.7 -2.5802 -0.6979 3032542 ChemDiv3_010353 CN1C(C(=O)Nc2ccccc2)c3cccc[n+]3CC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G14 compound treatment 0.249 0.00153 0.05 0.26 0.00847 0.31 0.2519 0.8075 3032543 ChemDiv3_010354 CC(C)C(NS(=O)(=O)c1ccc2nc(C)sc2c1)C(=O)Nc3nc4ccc(Cl)cc4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G15 compound treatment 0.26 0.0125 0.39 0.267 0.0155 0.56 0.6757 0.9844 3032545 ChemDiv3_010355 C/C(=C\C(=N\c1ccccc1O)\c2ccccn2)/c3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G16 compound treatment 0.255 0.00753 0.24 0.162 -0.0895 -3.26 -2.1384 -0.6542 3032546 ChemDiv3_010356 Cc1ccnc(NC(=O)CCNS(=O)(=O)c2ccc3n(C)c(=O)n(C)c(=O)c3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G17 compound treatment 0.108 -0.139 -4.37 0.283 0.0315 1.15 -2.2779 -0.5045 3032549 ChemDiv3_010357 COc1ccc(CCNC(=O)c2cc(C)no2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G18 compound treatment 0.28 0.0325 1.02 0.228 -0.0235 -0.86 0.1144 0.086 3032550 ChemDiv3_010358 CCCNC(=O)C1CC(=NO1)c2ccc(OC)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G19 compound treatment 0.261 0.0135 0.42 0.259 0.00747 0.27 0.4919 0.977 3032552 ChemDiv3_010359 Clc1ccccc1CNC(=O)c2cc3ccccn3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G20 compound treatment 0.274 0.0265 0.83 0.22 -0.0315 -1.15 -0.2244 -0.1583 3120978 ChemDiv3_010360 CC1CCCC(C)N1C(=O)C2CC(=NO2)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G21 compound treatment 0.272 0.0245 0.77 0.251 -5.33E-4 -0.02 0.5295 0.689 3032553 ChemDiv3_010361 Cc1nc2ccccc2c3oc(cc13)C(=O)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G22 compound treatment 0.237 -0.0105 -0.33 0.246 -0.00553 -0.2 -0.3742 -0.9727 3120979 ChemDiv3_010362 Fc1ccccc1C2=NOC(C2)C(=O)NCC=C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G23 mock treatment 0.107 -0.14 -4.4 0.117 -0.135 -4.9 -6.574 -0.9986 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 G24 positive control -0.003 -0.25 -7.84 0.001 -0.251 -9.12 -11.9963 -0.9972 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H01 compound treatment 0.258 0.0105 0.33 0.26 0.00847 0.31 0.4512 0.9994 3120980 ChemDiv3_010363 Cc1ccc(Cn2nnc3c(=O)n(CC(=O)N)cnc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H02 compound treatment 0.253 0.00553 0.17 0.242 -0.00953 -0.35 -0.1229 -0.3169 3032556 ChemDiv3_010364 CCc1nn2c(=O)cc(COc3ccc(/C=C\4/C(=N)N5C=CSC5=NC4=O)cc3OC)nc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H03 compound treatment 0.261 0.0135 0.42 0.265 0.0135 0.49 0.6464 0.9974 3120981 ChemDiv3_010365 COC(=O)Cn1cnc2n(Cc3ccc(Cl)cc3)nnc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H04 compound treatment 0.131 -0.116 -3.65 0.232 -0.0195 -0.71 -3.0817 -0.8294 3120982 ChemDiv3_010366 CNc1nc2c(nnn2c3ccccc13)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H05 compound treatment 0.248 5.33E-4 0.02 0.184 -0.0675 -2.46 -1.727 -0.7023 3032558 ChemDiv3_010367 COc1ccc(cc1)n2nnc3c(=O)n(Cc4cccc(c4)C(F)(F)F)cnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H06 compound treatment 0.263 0.0155 0.49 0.236 -0.0155 -0.57 -0.056 -0.0751 3120983 ChemDiv3_010368 CCOc1cccc2Cc3c(SCC(=O)N(CC)CC)nc(nc3Oc12)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H07 compound treatment 0.214 -0.0335 -1.05 0.202 -0.0495 -1.8 -2.0163 -0.9666 3032561 ChemDiv3_010369 Cc1ccc2cc3c(N)nn(C(=O)c4ccccc4F)c3nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H08 compound treatment 0.259 0.0115 0.36 0.271 0.0195 0.71 0.7566 0.9511 3120984 ChemDiv3_010370 O=C(NCc1ccccc1)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H09 compound treatment 0.136 -0.111 -3.49 0.246 -0.00553 -0.2 -2.6106 -0.7467 3120985 ChemDiv3_010371 COC(CNC(=O)Cn1ncc2c(=O)oc3ccccc3c12)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H10 compound treatment 0.226 -0.0215 -0.67 0.248 -0.00353 -0.13 -0.5663 -0.8274 3032563 ChemDiv3_010372 Fc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H11 compound treatment 0.263 0.0155 0.49 0.255 0.00347 0.13 0.4332 0.8621 3120986 ChemDiv3_010373 Cc1ncoc1C(=O)Nc2ccccc2C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H12 compound treatment 0.282 0.0345 1.08 0.131 -0.121 -4.39 -2.3387 -0.5174 3032565 ChemDiv3_010374 O=C(N1CCCc2ccccc12)c3cnn4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H13 compound treatment 0.272 0.0245 0.77 0.263 0.0115 0.42 0.8384 0.9589 3120987 ChemDiv3_010375 CCOC(=O)C(C)Sc1nnc(Cn2c(=O)sc3ccccc23)n1c4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H14 compound treatment 0.255 0.00753 0.24 0.264 0.0125 0.45 0.4878 0.9535 3120988 ChemDiv3_010376 CCOC(=O)c1cnn(CCOC(=O)c2ccc(C)cc2)c1NC(=O)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H15 compound treatment 0.235 -0.0125 -0.39 0.256 0.00447 0.16 -0.161 -0.3808 3032567 ChemDiv3_010377 CCc1ccc(NC(=O)c2ccc3c(Cl)c4CCCc4nc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H16 compound treatment 0.107 -0.14 -4.4 0.26 0.00847 0.31 -2.8922 -0.6559 3121170 ChemDiv3_010378 Brc1ccc(cc1)C(=O)Cn2c(=O)n3nc(nc3c4ccccc24)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H17 compound treatment 0.235 -0.0125 -0.39 0.268 0.0165 0.6 0.1479 0.2068 3032569 ChemDiv3_010379 CC(C)CCNC(=O)c1ccc2c(SCC(=O)O)c3CCCc3nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H18 compound treatment 0.233 -0.0145 -0.45 0.221 -0.0305 -1.11 -1.1065 -0.9217 3121171 ChemDiv3_010380 O=C(Cn1nc(Cc2cccnc2)c3ccccc3c1=O)Nc4ccc(Oc5ccccc5)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H19 compound treatment 0.243 -0.00447 -0.14 0.199 -0.0525 -1.91 -1.4515 -0.7568 3121172 ChemDiv3_010381 COc1ccc2[nH]c3c(=O)n(CC(=O)N(C)Cc4ccccc4)c(=S)[nH]c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H20 compound treatment 0.261 0.0135 0.42 0.257 0.00547 0.2 0.4404 0.9406 3032571 ChemDiv3_010382 CCC(C)NC(=O)C1CCCN(C1)S(=O)(=O)c2cccc3cccnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H21 compound treatment 0.271 0.0235 0.74 0.252 4.67E-4 0.02 0.5331 0.7232 3032607 ChemDiv3_010383 Cc1ccc(cc1)n2c(Cc3cccn3C)nnc2SCC(=O)N4CCN(CC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H22 compound treatment 0.143 -0.104 -3.27 0.054 -0.198 -7.19 -7.399 -0.9364 3032608 ChemDiv3_010384 O=C(NCCc1ccccc1)c2ccc3SCCN(Cc4ccccc4)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H23 mock treatment 0.206 -0.0415 -1.3 0.251 -5.33E-4 -0.02 -0.9319 -0.7176 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 H24 positive control 0.001 -0.246 -7.72 0.001 -0.251 -9.12 -11.9077 -0.9965 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I01 compound treatment 0.263 0.0155 0.49 0.272 0.0205 0.75 0.8709 0.9786 3032609 ChemDiv3_010385 O=C(CCc1nc2cccnc2n1Cc3ccccc3)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I02 compound treatment 0.235 -0.0125 -0.39 0.243 -0.00853 -0.31 -0.4957 -0.9936 3032611 ChemDiv3_010386 Brc1ccc(cc1)n2c(=O)cc(NCc3ccco3)[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I03 compound treatment 0.227 -0.0205 -0.64 0.254 0.00247 0.09 -0.3897 -0.6021 1060194 ChemDiv3_010387 Cc1cccc(c1)C(=O)NN 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I04 compound treatment 0.212 -0.0355 -1.11 0.148 -0.104 -3.77 -3.451 -0.8781 3032613 ChemDiv3_010388 COC(=O)c1ccc(/N=c/2\sc(cc(=O)n2Cc3ccccc3)C(=O)OC)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I05 compound treatment 0.281 0.0335 1.05 0.241 -0.0105 -0.38 0.4713 0.4216 3032614 ChemDiv3_010389 CN(Cc1ccccc1)C(=O)CCc2nc3cccnc3n2c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I06 compound treatment 0.259 0.0115 0.36 0.266 0.0145 0.53 0.6278 0.983 3121173 ChemDiv3_010390 Cc1ccc(cc1)N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc4ccc5OCOc5c4)C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I07 compound treatment 0.247 -4.67E-4 -0.01 0.248 -0.00353 -0.13 -0.1013 -0.7824 3032616 ChemDiv3_010391 CN(C)CCN(Cc1ccco1)C(=O)c2cc3c(Cl)nc4ccc(C)cc4c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I08 compound treatment 0.192 -0.0555 -1.74 0.267 0.0155 0.56 -0.8299 -0.4545 3121174 ChemDiv3_010392 COc1ccc(cc1)C(=O)N2CCN(CC2)c3ccc(nn3)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I09 compound treatment 0.226 -0.0215 -0.67 0.231 -0.0205 -0.75 -1.004 -0.9986 3032618 ChemDiv3_010393 CC(C)NC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I10 compound treatment 0.25 0.00253 0.08 0.237 -0.0145 -0.53 -0.3181 -0.5945 3121175 ChemDiv3_010394 Cc1ccc(cc1NC(=O)c2ccccc2)c3cn4cccnc4n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I11 compound treatment 0.253 0.00553 0.17 0.17 -0.0815 -2.97 -1.9767 -0.6647 3121176 ChemDiv3_010395 Cc1cc2ccccc2n1C(=O)Cn3ncc4c(=O)oc5ccc(C)cc5c34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I12 compound treatment 0.275 0.0275 0.86 0.251 -5.33E-4 -0.02 0.5959 0.691 3032620 ChemDiv3_010396 Cc1ccc(cc1NC(=O)Nc2ccccc2)c3cn4cccnc4n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I13 compound treatment 0.265 0.0175 0.55 0.208 -0.0435 -1.59 -0.7326 -0.4367 3121177 ChemDiv3_010397 CN1C(C(=O)Nc2c(C)cccc2C)c3cccc[n+]3CC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I14 compound treatment 0.241 -0.00647 -0.2 0.254 0.00247 0.09 -0.0797 -0.3597 3032623 ChemDiv3_010398 CC(C)C(NS(=O)(=O)c1ccc2nc(C)sc2c1)C(=O)Nc3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I15 compound treatment 0.161 -0.0865 -2.71 0.251 -5.33E-4 -0.02 -1.9283 -0.7122 3121178 ChemDiv3_010399 Cc1ccccc1NC(=O)C2N(Cc3ccc4OCOc4c3)C(=O)C[n+]5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I16 compound treatment 0.248 5.33E-4 0.02 0.248 -0.00353 -0.13 -0.0792 -0.6102 3121179 ChemDiv3_010400 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCC(CC3)C(=O)NCCc4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I17 compound treatment 0.234 -0.0135 -0.42 0.244 -0.00753 -0.27 -0.4921 -0.9783 3032627 ChemDiv3_010401 Cc1cc(on1)C(=O)Nc2sc3CCCCc3c2C(=O)N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I18 compound treatment 0.275 0.0275 0.86 0.177 -0.0745 -2.71 -1.3094 -0.4598 3121180 ChemDiv3_010402 COc1ccc(cc1)C2=NOC(C2)C(=O)NC(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I19 compound treatment 0.27 0.0225 0.71 0.265 0.0135 0.49 0.8457 0.9842 3032629 ChemDiv3_010403 O=C(N1CCC2(CC1)OCCO2)c3cc4ccccn4n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I20 compound treatment 0.248 5.33E-4 0.02 0.215 -0.0365 -1.33 -0.9288 -0.6982 3121181 ChemDiv3_010404 Fc1ccc(cc1)C2=NOC(C2)C(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I21 compound treatment 0.235 -0.0125 -0.39 0.147 -0.105 -3.81 -2.9674 -0.7756 3032631 ChemDiv3_010405 COC(CN(C)C(=O)c1cc2c(C)nc3ccccc3c2o1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I22 compound treatment 0.156 -0.0915 -2.86 0.243 -0.00853 -0.31 -2.245 -0.7792 3121182 ChemDiv3_010406 COc1ccc(OC)c(c1)C2=NOC(C2)C(=O)N3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I23 mock treatment 0.252 0.00453 0.14 0.249 -0.00253 -0.09 0.0352 0.2076 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 I24 positive control -0.048 -0.295 -9.25 -0.001 -0.253 -9.2 -13.0442 -1.0 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J01 compound treatment 0.241 -0.00647 -0.2 0.245 -0.00653 -0.24 -0.3114 -0.9968 3032633 ChemDiv3_010407 Cc1ccc(Cn2nnc3c(=O)n(Cc4cccc(C)c4)cnc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J02 compound treatment 0.213 -0.0345 -1.08 0.269 0.0175 0.64 -0.3135 -0.2502 3032666 ChemDiv3_010408 CC(N1C(=O)NC(=O)/C(=C/c2coc3ccccc3c2=O)/C1=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J03 compound treatment 0.247 -4.67E-4 -0.01 0.194 -0.0575 -2.09 -1.4916 -0.712 3032667 ChemDiv3_010409 CCOC(=O)Cn1cnc2n(nnc2c1=O)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J04 compound treatment 0.211 -0.0365 -1.14 0.2 -0.0515 -1.88 -2.1343 -0.9716 3032669 ChemDiv3_010410 COc1ccccc1CNc2nc3c(nnn3c4ccccc24)c5cccc(C)c5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J05 compound treatment 0.265 0.0175 0.55 0.242 -0.00953 -0.35 0.1428 0.2198 3032670 ChemDiv3_010411 CNC(=S)NCCc1c(C)[nH]c2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J06 compound treatment 0.277 0.0295 0.92 0.28 0.0285 1.04 1.3869 0.9984 3032671 ChemDiv3_010412 COC(=O)CSc1nc(nc2Oc3ccc(Br)cc3Cc12)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J07 compound treatment 0.183 -0.0645 -2.02 0.235 -0.0165 -0.6 -1.8531 -0.8797 3032673 ChemDiv3_010413 COc1ccc2nc3[nH]nc(NC(=O)Cc4ccccc4OC)c3cc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J08 compound treatment 0.238 -0.00947 -0.3 0.278 0.0265 0.96 0.4718 0.468 3121183 ChemDiv3_010414 O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)Nc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J09 compound treatment 0.227 -0.0205 -0.64 0.251 -5.33E-4 -0.02 -0.4669 -0.7282 3032676 ChemDiv3_010415 O=C(Cn1nc(Cc2ccncc2)c3ccccc3c1=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J10 compound treatment 0.219 -0.0285 -0.89 0.201 -0.0505 -1.84 -1.9314 -0.9447 3121184 ChemDiv3_010416 Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J11 compound treatment 0.27 0.0225 0.71 0.267 0.0155 0.56 0.8972 0.9938 3032678 ChemDiv3_010417 Cc1ncoc1C(=O)Nc2ccc(cc2)C(=O)N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J12 compound treatment 0.27 0.0225 0.71 0.256 0.00447 0.16 0.6139 0.8479 3121185 ChemDiv3_010418 CSc1cccc(NC(=O)c2cnn3ccccc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J13 compound treatment 0.269 0.0215 0.67 0.234 -0.0175 -0.64 0.0254 0.0273 3121186 ChemDiv3_010419 OC(=O)CSc1nnc(Cn2c(=O)sc3ccccc23)n1c4cccc(c4)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J14 compound treatment 0.207 -0.0405 -1.27 0.263 0.0115 0.42 -0.6008 -0.4503 3032680 ChemDiv3_010420 CCOC(=O)c1cnn(CCOC(=O)c2cccs2)c1NC(=O)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J15 compound treatment 0.216 -0.0315 -0.99 0.231 -0.0205 -0.75 -1.2254 -0.9907 3121187 ChemDiv3_010421 CN(C(=O)c1ccc2c(Cl)c3CCCc3nc2c1)c4ccccc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J16 compound treatment 0.246 -0.00147 -0.05 0.221 -0.0305 -1.11 -0.8186 -0.7357 3032682 ChemDiv3_010422 Cc1cc(C)n(CCc2nc3c4ccccc4n(Cc5ccc(Cl)cc5)c(=O)n3n2)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J17 compound treatment 0.218 -0.0295 -0.92 0.239 -0.0125 -0.46 -0.9751 -0.9473 3121188 ChemDiv3_010423 COc1ccc2[nH]c3c(=O)n(Cc4ccc(cc4)C(=O)NCc5cccnc5)c(=S)[nH]c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J18 compound treatment 0.273 0.0255 0.8 0.265 0.0135 0.49 0.9121 0.9725 3121189 ChemDiv3_010424 CN(C1CCCCC1)C(=O)Cn2nc(Cc3cccnc3)c4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J19 compound treatment 0.232 -0.0155 -0.48 0.245 -0.00653 -0.24 -0.5107 -0.9464 3032684 ChemDiv3_010425 COc1ccc2[nH]c3c(=O)n(CC(=O)N4CCN(CC4)c5ccc(F)cc5)c(=S)[nH]c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J20 compound treatment 0.2 -0.0475 -1.49 0.185 -0.0665 -2.42 -2.764 -0.9725 3121190 ChemDiv3_010426 O=C(C1CCCN(C1)S(=O)(=O)c2cccc3cccnc23)N4CCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J21 compound treatment 0.216 -0.0315 -0.99 0.259 0.00747 0.27 -0.5045 -0.4936 3032686 ChemDiv3_010427 CCOC(=O)N1CCN(CC1)C(=O)CSc2nnc(Cc3cccn3C)n2c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J22 compound treatment 0.259 0.0115 0.36 0.234 -0.0175 -0.64 -0.1961 -0.2673 3121191 ChemDiv3_010428 CCC(C)NC(=O)c1ccc2SCCN(Cc3ccc(C)cc3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J23 mock treatment 0.247 -4.67E-4 -0.01 0.246 -0.00553 -0.2 -0.1528 -0.7564 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 J24 positive control -0.003 -0.25 -7.84 0.002 -0.25 -9.09 -11.9705 -0.9973 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K01 compound treatment 0.207 -0.0405 -1.27 0.248 -0.00353 -0.13 -0.987 -0.7749 3121192 ChemDiv3_010429 COc1ccc(NC(=O)c2cnn(c2C3CCNCC3)c4ccc(C)c(C)c4)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K02 compound treatment 0.158 -0.0895 -2.8 0.23 -0.0215 -0.78 -2.5354 -0.8715 3032689 ChemDiv3_010430 Brc1ccc(cc1)n2c(=O)cc(Nc3ccc4OCOc4c3)[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K03 compound treatment 0.282 0.0345 1.08 0.223 -0.0285 -1.04 0.03 0.02 3121193 ChemDiv3_010431 CCCn1c(CCC(=O)Nc2ccccc2)nc3cccnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K04 compound treatment 0.252 0.00453 0.14 0.241 -0.0105 -0.38 -0.1708 -0.4177 3032692 ChemDiv3_010432 CCn/1c(=O)cc(s\c1=N/c2ccc(F)c(F)c2)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K05 compound treatment 0.276 0.0285 0.89 0.24 -0.0115 -0.42 0.3348 0.3392 3121194 ChemDiv3_010433 CCc1ccc(NC(=O)CCc2nc3cccnc3n2c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K06 compound treatment 0.268 0.0205 0.64 0.278 0.0265 0.96 1.1361 0.9807 3121195 ChemDiv3_010434 O=C(CC1N(C2CCCCC2)C(=O)N(C1=O)c3ccccc3)Nc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K07 compound treatment 0.138 -0.109 -3.43 0.239 -0.0125 -0.46 -2.7465 -0.7942 3032694 ChemDiv3_010435 CC(CCc1ccco1)NC(=O)c2cc3c(Cl)nc4ccc(C)cc4c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K08 compound treatment 0.272 0.0245 0.77 0.275 0.0235 0.85 1.1474 0.9986 3032733 ChemDiv3_010436 CCC(=O)Nc1cccc(c1)c2cn3cccnc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K09 compound treatment 0.247 -4.67E-4 -0.01 0.185 -0.0665 -2.42 -1.7234 -0.7114 3032735 ChemDiv3_010437 Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCCC4)c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K10 compound treatment 0.262 0.0145 0.46 0.282 0.0305 1.11 1.1062 0.9226 3032736 ChemDiv3_010438 COc1ccc(cc1NC(=O)C(C)C)c2cn3cccnc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K11 compound treatment 0.239 -0.00847 -0.27 0.246 -0.00553 -0.2 -0.3299 -0.9908 3032738 ChemDiv3_010439 COc1ccccc1Nc2c3CCCCc3nc4ccc(NC(=O)Cc5cccs5)cc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K12 compound treatment 0.19 -0.0575 -1.8 0.166 -0.0855 -3.11 -3.4746 -0.966 3032739 ChemDiv3_010440 Clc1ccc(CSc2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K13 compound treatment 0.251 0.00353 0.11 0.255 0.00347 0.13 0.1675 0.9978 3032741 ChemDiv3_010441 CCCN1C(C(=O)Nc2ccccc2C)c3cccc[n+]3CC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K14 compound treatment 0.199 -0.0485 -1.52 0.263 0.0115 0.42 -0.7779 -0.4942 3121196 ChemDiv3_010442 COc1cccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c4cc(OC)ccc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K15 compound treatment 0.264 0.0165 0.52 0.283 0.0315 1.15 1.1762 0.9355 3032743 ChemDiv3_010443 Cc1cc(on1)C(=O)Nc2cccc(Cl)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K16 compound treatment 0.264 0.0165 0.52 0.202 -0.0495 -1.8 -0.9092 -0.4846 3121374 ChemDiv3_010444 CCSc1nc2NC3=C(C(c4cccs4)n2n1)C(=O)CCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K17 compound treatment 0.247 -4.67E-4 -0.01 0.278 0.0265 0.96 0.6711 0.6963 3032744 ChemDiv3_010445 Cc1noc(C(=O)N2CCCc3ccccc23)c1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K18 compound treatment 0.275 0.0275 0.86 0.267 0.0155 0.56 1.0079 0.9787 3121375 ChemDiv3_010446 COc1ccc(NC(=O)C2CC(=NO2)c3cccc(OC)c3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K19 compound treatment 0.271 0.0235 0.74 0.217 -0.0345 -1.26 -0.368 -0.2525 3032746 ChemDiv3_010447 CC1CCN(CC1)C(=O)c2cc3c(C)nc4ccccc4c3o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K20 compound treatment 0.166 -0.0815 -2.55 0.258 0.00647 0.24 -1.6373 -0.6391 3121376 ChemDiv3_010448 Fc1ccc(cc1)C2=NOC(C2)C(=O)N3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K21 compound treatment 0.278 0.0305 0.96 0.264 0.0125 0.45 0.997 0.942 3032749 ChemDiv3_010449 COC(CNC(=O)c1cc2c(C)nc3ccccc3c2o1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K22 compound treatment 0.267 0.0195 0.61 0.261 0.00947 0.34 0.6762 0.9632 3121377 ChemDiv3_010450 COc1ccc(OC)c(c1)C2=NOC(C2)C(=O)N(C)C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K23 mock treatment 0.254 0.00653 0.2 0.258 0.00647 0.24 0.3112 0.9975 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 K24 positive control -0.001 -0.248 -7.78 0.001 -0.251 -9.12 -11.952 -0.9969 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L01 compound treatment 0.175 -0.0725 -2.27 0.228 -0.0235 -0.86 -2.2105 -0.9113 3121378 ChemDiv3_010451 Cc1ccc(Cn2nnc3c(=O)n(Cc4ccc(cc4)C(F)(F)F)cnc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L02 compound treatment 0.232 -0.0155 -0.48 0.22 -0.0315 -1.15 -1.1543 -0.9263 3032752 ChemDiv3_010452 O=C/1NN(C(=O)\C1=C\c2coc3ccccc3c2=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L03 compound treatment 0.251 0.00353 0.11 0.239 -0.0125 -0.46 -0.2445 -0.5206 3121379 ChemDiv3_010453 Clc1cccc(c1)n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc45)cnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L04 compound treatment 0.228 -0.0195 -0.61 0.232 -0.0195 -0.71 -0.934 -0.9971 3032754 ChemDiv3_010454 Brc1ccc(NC(=O)Cn2c(=O)c3ccccc3n4nncc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L05 compound treatment 0.271 0.0235 0.74 0.223 -0.0285 -1.04 -0.2136 -0.1677 3121380 ChemDiv3_010455 COc1ccc2cc3c(NC(=O)Cc4cccc(c4)C(F)(F)F)n[nH]c3nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L06 compound treatment 0.19 -0.0575 -1.8 0.252 4.67E-4 0.02 -1.2604 -0.7004 3032757 ChemDiv3_010456 COc1ccc(cc1)c2nc(SCC(=O)N)c3Cc4ccccc4Oc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L07 compound treatment 0.209 -0.0385 -1.2 0.224 -0.0275 -1.0 -1.5606 -0.9958 3121381 ChemDiv3_010457 CC(C)CCNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L08 compound treatment 0.248 5.33E-4 0.02 0.207 -0.0445 -1.62 -1.1348 -0.6998 3032801 ChemDiv3_010458 COc1ccccc1NC(=O)c2oc3ccccc3c2NC(=O)CSCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L09 compound treatment 0.211 -0.0365 -1.14 0.173 -0.0785 -2.86 -2.8294 -0.9189 3032759 ChemDiv3_010459 O=C(NCc1ccccc1)c2cc3CSc4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L10 compound treatment 0.243 -0.00447 -0.14 0.26 0.00847 0.31 0.1191 0.3518 1477644 ChemDiv3_010460 CCOC(=O)c1oc2ccccc2c1NC(=O)c3ccc(cc3)S(=O)(=O)N(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L11 compound treatment 0.269 0.0215 0.67 0.271 0.0195 0.71 0.978 0.9997 3032761 ChemDiv3_010461 CCSc1nnc(Cn2c(=O)sc3ccccc23)n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L12 compound treatment 0.282 0.0345 1.08 0.242 -0.00953 -0.35 0.5192 0.4571 3121382 ChemDiv3_010462 OC(C1CCN(CC1)C(=O)c2cnn3ccccc23)(c4ccccc4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L13 compound treatment 0.216 -0.0315 -0.99 0.243 -0.00853 -0.31 -0.9164 -0.887 3121383 ChemDiv3_010463 COc1ccc2[nH]c3c(=O)n(CCCC(=O)N4CCCC4)c(=S)[nH]c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L14 compound treatment 0.234 -0.0135 -0.42 0.267 0.0155 0.56 0.1 0.1422 3032802 ChemDiv3_010464 CCCCn1c(CN2CCN(CC)CC2)nc3n(C)c(=O)[nH]c(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L15 compound treatment 0.252 0.00453 0.14 0.228 -0.0235 -0.86 -0.5055 -0.582 3032803 ChemDiv3_010465 COc1cc(NC(=O)c2ccc3c(SCC(=O)O)c4CCCc4nc3c2)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L16 compound treatment 0.255 0.00753 0.24 0.243 -0.00853 -0.31 -0.0529 -0.1356 3032804 ChemDiv3_010466 CCN(C(=O)Cn1c(=O)n2nc(CCn3nc(C)cc3C)nc2c4ccccc14)c5cccc(C)c5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L17 compound treatment 0.223 -0.0245 -0.77 0.254 0.00247 0.09 -0.4782 -0.62 3032806 ChemDiv3_010467 COc1ccc2[nH]c3c(=O)n(Cc4ccc(cc4)C(=O)NC5CC5)c(=S)[nH]c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L18 compound treatment 0.272 0.0245 0.77 0.262 0.0105 0.38 0.8127 0.9477 3032807 ChemDiv3_010468 O=C(Cn1nc(Cc2cccnc2)c3ccccc3c1=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L19 compound treatment 0.24 -0.00747 -0.23 0.188 -0.0635 -2.31 -1.8011 -0.7746 3121384 ChemDiv3_010469 Cn1cccc1Cc2nnc(SCC(=O)N3CCCCC3)n2CCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L20 compound treatment 0.184 -0.0635 -1.99 0.261 0.00947 0.34 -1.1615 -0.5759 3121385 ChemDiv3_010470 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCCC(=O)Nc3cccc(F)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L21 compound treatment 0.275 0.0275 0.86 0.251 -5.33E-4 -0.02 0.5959 0.691 3032810 ChemDiv3_010471 Cn1cccc1Cc2nnc(SCC(=O)N3CCCc4ccccc34)n2c5ccc(F)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L22 compound treatment 0.23 -0.0175 -0.55 0.226 -0.0255 -0.93 -1.0442 -0.968 3121386 ChemDiv3_010472 Cc1ccc(CN2CCSc3ccc(cc23)C(=O)Nc4ccc(F)cc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L23 mock treatment 0.249 0.00153 0.05 0.256 0.00447 0.16 0.149 0.8784 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 L24 positive control -0.002 -0.249 -7.81 0.002 -0.25 -9.09 -11.9484 -0.9972 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M01 compound treatment 0.247 -4.67E-4 -0.01 0.194 -0.0575 -2.09 -1.4916 -0.712 3032813 ChemDiv3_010473 CCOC(=O)N1CCC(CC1)c2nc3ccccn3c2C(=O)OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M02 compound treatment 0.254 0.00653 0.2 0.238 -0.0135 -0.49 -0.2038 -0.3819 3121387 ChemDiv3_010474 Cc1ccc(cc1)n2c(=O)cc([nH]c2=O)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M03 compound treatment 0.281 0.0335 1.05 0.299 0.0475 1.73 1.9646 0.9715 3121388 ChemDiv3_010475 CCCn1c(CCC(=O)N2CCc3ccccc3C2)nc4cccnc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M04 compound treatment 0.23 -0.0175 -0.55 0.247 -0.00453 -0.17 -0.5035 -0.8813 3032815 ChemDiv3_010476 COC(=O)c1cc(=O)n(c2ccccc2)/c(=N/c3ccccc3)/s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M05 compound treatment 0.263 0.0155 0.49 0.236 -0.0155 -0.57 -0.056 -0.0751 3121389 ChemDiv3_010477 COc1ccc(Cl)cc1NC(=O)c2cc3c(Cl)nc4ccc(C)cc4c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M06 compound treatment 0.182 -0.0655 -2.05 0.279 0.0275 1.0 -0.7424 -0.3255 3032816 ChemDiv3_010478 CCNC(=O)CC1N(Cc2ccc(OC)cc2)C(=O)N(C1=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M07 compound treatment 0.261 0.0135 0.42 0.269 0.0175 0.64 0.7494 0.9805 3121390 ChemDiv3_010479 Clc1ccc2c(SCC(=O)N3CCCCCC3)c4CCCCc4nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M08 compound treatment 0.256 0.00853 0.27 0.224 -0.0275 -1.0 -0.5199 -0.5011 3121391 ChemDiv3_010480 O=C(Nc1cccc(c1)c2cn3cccnc3n2)C4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M09 compound treatment 0.239 -0.00847 -0.27 0.249 -0.00253 -0.09 -0.2527 -0.9002 3032819 ChemDiv3_010481 CC1CCN(CCCNC(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c23)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M10 compound treatment 0.231 -0.0165 -0.52 0.245 -0.00653 -0.24 -0.5328 -0.9383 3121392 ChemDiv3_010482 O=C(CCC1CCCCC1)Nc2ccc(cc2)c3cn4cccnc4n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M11 compound treatment 0.24 -0.00747 -0.23 0.219 -0.0325 -1.18 -1.003 -0.8306 3121393 ChemDiv3_010483 COc1ccc(Nc2c3CCCCc3nc4ccc(NC(=O)C5CC5)cc24)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M12 compound treatment -0.045 -0.292 -9.16 -0.035 -0.287 -10.43 -13.8531 -0.9979 3032821 ChemDiv3_010484 CN1C(=O)/C(=C/c2ccc(SCc3ccccc3)o2)/SC1=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M13 compound treatment 0.221 -0.0265 -0.83 0.257 0.00547 0.2 -0.4453 -0.5224 3121394 ChemDiv3_010485 COc1ccc(cc1)N2C(C(=O)Nc3c(C)cccc3C)c4cccc[n+]4C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M14 compound treatment 0.246 -0.00147 -0.05 0.261 0.00947 0.34 0.2113 0.6075 3032823 ChemDiv3_010486 COc1ccc(NC(=O)C2CCCN(C2)S(=O)(=O)c3ccc4n(C)c(=O)oc4c3)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M15 compound treatment 0.254 0.00653 0.2 0.208 -0.0435 -1.59 -0.9762 -0.6108 3121395 ChemDiv3_010487 CCc1ccc(NC(=O)c2cc(C)no2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M16 compound treatment 0.248 5.33E-4 0.02 0.255 0.00347 0.13 0.1011 0.7937 3121396 ChemDiv3_010488 COc1ccc(cc1)C2=NOC(C2)C(=O)Nc3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M17 compound treatment 0.245 -0.00247 -0.08 0.279 0.0275 1.0 0.6526 0.6506 3032826 ChemDiv3_010489 CCC(C)NC(=O)c1onc(C)c1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M18 compound treatment 0.279 0.0315 0.99 0.226 -0.0255 -0.93 0.0408 0.0301 3121397 ChemDiv3_010490 COc1cccc(c1)C2=NOC(C2)C(=O)NCC3CCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M19 compound treatment 0.207 -0.0405 -1.27 0.261 0.00947 0.34 -0.6523 -0.4967 3032828 ChemDiv3_010491 CCOC(=O)C1CCCN(C1)C(=O)c2cc3c(C)nc4ccccc4c3o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M20 compound treatment 0.262 0.0145 0.46 0.264 0.0125 0.45 0.6428 1.0 3032867 ChemDiv3_010492 Fc1ccc(cc1)C2=NOC(C2)C(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M21 compound treatment 0.272 0.0245 0.77 0.256 0.00447 0.16 0.6582 0.8382 3032869 ChemDiv3_010493 CN1CCN(CCNC(=O)c2cc3c(C)nc4ccccc4c3o2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M22 compound treatment 0.27 0.0225 0.71 0.256 0.00447 0.16 0.6139 0.8479 3032870 ChemDiv3_010494 COc1ccc(OC)c(c1)C2=NOC(C2)C(=O)NCC=C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M23 mock treatment 0.251 0.00353 0.11 0.254 0.00247 0.09 0.1417 0.9946 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 M24 positive control 0.001 -0.246 -7.72 -0.002 -0.254 -9.23 -11.985 -0.996 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N01 compound treatment 0.27 0.0225 0.71 0.172 -0.0795 -2.9 -1.5488 -0.5196 3032871 ChemDiv3_010495 CCOC(=O)C(C)n1cnc2n(Cc3ccc(C)cc3)nnc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N02 compound treatment 0.222 -0.0255 -0.8 0.239 -0.0125 -0.46 -0.8866 -0.9649 3032873 ChemDiv3_010496 N=C/1N2N=CSC2=NC(=O)\C1=C\c3coc4ccccc4c3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N03 compound treatment 0.273 0.0255 0.8 0.27 0.0185 0.67 1.0408 0.9963 3032874 ChemDiv3_010497 Clc1cccc(c1)n2nnc3c(=O)n(CC(=O)NC4CCCCC4)cnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N04 compound treatment 0.254 0.00653 0.2 0.254 0.00247 0.09 0.2082 0.9317 3121398 ChemDiv3_010498 COc1ccc2n(Cc3ccccc3)cc(c(=O)c2c1)S(=O)(=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N05 compound treatment 0.205 -0.0425 -1.33 0.209 -0.0425 -1.55 -2.0354 -0.9971 3032876 ChemDiv3_010499 Clc1c2CCCc2nc3cc(ccc13)C(=O)NCCC4=CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N06 compound treatment 0.224 -0.0235 -0.73 0.28 0.0285 1.04 0.2133 0.1679 3121399 ChemDiv3_010500 Cc1nc2c3ccccc3n4c(CCCC(=O)O)nnc4n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N07 compound treatment 0.247 -4.67E-4 -0.01 0.25 -0.00153 -0.06 -0.0498 -0.8631 3121400 ChemDiv3_010501 Cc1cccc(CN2CCC(CNC(=O)c3cc4c(=O)[nH]c5ccc(C)cc5c4s3)CC2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N08 compound treatment 0.263 0.0155 0.49 0.228 -0.0235 -0.86 -0.262 -0.2659 3032878 ChemDiv3_010502 COc1ccccc1NC(=O)c2oc3ccccc3c2NC(=O)Cc4cccc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N09 compound treatment 0.229 -0.0185 -0.58 0.227 -0.0245 -0.89 -1.0405 -0.9778 3121573 ChemDiv3_010503 COc1ccc2[nH]c3c(=O)n(CCC(=O)NCCc4ccc(OC)c(OC)c4)c(=S)[nH]c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N10 compound treatment 0.262 0.0145 0.46 0.273 0.0215 0.78 0.8745 0.9669 3032880 ChemDiv3_010504 COc1ccccc1NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c4sc5ccccc5c24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N11 compound treatment 0.264 0.0165 0.52 0.251 -5.33E-4 -0.02 0.3524 0.6801 3121574 ChemDiv3_010505 Cn1c(Cn2c(=O)sc3ccccc23)nnc1SCC(=O)NCc4ccccc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N12 compound treatment 0.241 -0.00647 -0.2 0.267 0.0155 0.56 0.255 0.4261 3032882 ChemDiv3_010506 Cc1ccccc1NC(=O)c2cnn3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N13 compound treatment 0.242 -0.00547 -0.17 0.258 0.00647 0.24 0.0455 0.1561 3121575 ChemDiv3_010507 Nc1cc(nn1S(=O)(=O)c2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N14 compound treatment 0.237 -0.0105 -0.33 0.25 -0.00153 -0.06 -0.2712 -0.8158 3121576 ChemDiv3_010508 CC(C)Cn1c(CN(Cc2ccccc2)Cc3ccccc3)nc4n(C)c(=O)[nH]c(=O)c14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N15 compound treatment 0.262 0.0145 0.46 0.214 -0.0375 -1.37 -0.6446 -0.4475 3032884 ChemDiv3_010509 CC1CCCC(NC(=O)c2ccc3c(SCC(=O)O)c4CCCc4nc3c2)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N16 compound treatment 0.244 -0.00347 -0.11 0.256 0.00447 0.16 0.0382 0.1956 3121577 ChemDiv3_010510 Clc1cccc(Nc2nnc(Cc3cccnc3)c4ccccc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N17 compound treatment 0.194 -0.0535 -1.67 0.234 -0.0175 -0.64 -1.6353 -0.9126 3121578 ChemDiv3_010511 COc1ccc2[nH]c3c(=O)n(Cc4ccc(cc4)C(=O)NCCc5ccc(C)cc5)c(=S)[nH]c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N18 compound treatment 0.28 0.0325 1.02 0.246 -0.00553 -0.2 0.5779 0.5565 3032885 ChemDiv3_010512 CC1CN(CCN1c2ccc(C)cc2)C(=O)Cn3nc(Cc4cccnc4)c5ccccc5c3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N19 compound treatment 0.219 -0.0285 -0.89 0.262 0.0105 0.38 -0.3608 -0.3722 3121579 ChemDiv3_010513 Cn1cccc1Cc2nnc(SCC(=O)N3CCc4ccccc34)n2CCc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N20 compound treatment 0.269 0.0215 0.67 0.264 0.0125 0.45 0.7978 0.9815 3032887 ChemDiv3_010514 CCn1c(=O)c(=O)n(CC)c2cc(ccc12)S(=O)(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N21 compound treatment 0.282 0.0345 1.08 0.261 0.00947 0.34 1.0084 0.8885 3121580 ChemDiv3_010515 Cn1cccc1Cc2nnc(SCC(=O)Nc3ccc4OCOc4c3)n2c5ccc(F)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N22 compound treatment 0.255 0.00753 0.24 0.251 -5.33E-4 -0.02 0.1531 0.6467 3121581 ChemDiv3_010516 CCOc1ccc(NC(=O)c2ccc3SCCN(Cc4ccc(C)cc4)c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N23 mock treatment 0.254 0.00653 0.2 0.252 4.67E-4 0.02 0.1567 0.7632 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 N24 positive control 0.001 -0.246 -7.72 -0.001 -0.253 -9.2 -11.9592 -0.9962 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O01 compound treatment 0.267 0.0195 0.61 0.269 0.0175 0.64 0.8822 0.9998 3032891 ChemDiv3_010517 CCOC(=O)c1cn2nc(cc2nc1C3CCN(CC3)C(=O)OC(C)(C)C)c4ccc(OC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O02 compound treatment 0.243 -0.00447 -0.14 0.262 0.0105 0.38 0.1706 0.4202 3121582 ChemDiv3_010518 CCc1ccc2[nH]cc(c(=O)c2c1)S(=O)(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O03 compound treatment 0.28 0.0325 1.02 0.284 0.0325 1.18 1.5563 0.9973 3032894 ChemDiv3_010519 CCCn1c(CCC(=O)N2CCc3ccccc23)nc4cccnc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O04 compound treatment 0.268 0.0205 0.64 0.272 0.0205 0.75 0.9816 0.9973 3121583 ChemDiv3_010520 CC/N=c/1\sc(cc(=O)n1CC)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O05 compound treatment 0.213 -0.0345 -1.08 0.234 -0.0175 -0.64 -1.2146 -0.9686 3032940 ChemDiv3_010521 COc1cccc(c1)N2CCN(CC2)C(=O)c3cc4c(Cl)nc5ccc(C)cc5c4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O06 compound treatment 0.27 0.0225 0.71 0.282 0.0305 1.11 1.2834 0.9761 3032941 ChemDiv3_010522 CCc1ccc(NC(=O)CC2N(C3CC3)C(=O)N(C2=O)c4cccc(C)c4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O07 compound treatment 0.146 -0.101 -3.18 0.086 -0.166 -6.03 -6.5086 -0.9553 3032943 ChemDiv3_010523 Clc1ccc2c(SCC(=O)NCCCN3CCCCCC3)c4CCCCc4nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O08 compound treatment 0.21 -0.0375 -1.17 0.227 -0.0245 -0.89 -1.4612 -0.991 3032944 ChemDiv3_010524 CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4cccnc4n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O09 compound treatment 0.249 0.00153 0.05 0.254 0.00247 0.09 0.0975 0.957 3032946 ChemDiv3_010525 CCOC(=O)N1CCC(CC1)NC(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O10 compound treatment 0.264 0.0165 0.52 0.222 -0.0295 -1.08 -0.3943 -0.3304 3032947 ChemDiv3_010526 COCC(=O)Nc1ccc(cc1)c2cn3cccnc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O11 compound treatment 0.185 -0.0625 -1.96 0.213 -0.0385 -1.4 -2.3753 -0.9867 3121584 ChemDiv3_010527 Brc1cc(N2CCCCC2)c3C(=O)c4ccccc4-c5onc1c53 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O12 compound treatment 0.09 -0.157 -4.93 0.072 -0.18 -6.54 -8.1091 -0.9903 3032949 ChemDiv3_010528 N=C/1N2C=CSC2=NC(=O)\C1=C/c3ccc(SCc4ccccc4)o3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O13 compound treatment 0.279 0.0315 0.99 0.262 0.0105 0.38 0.9677 0.9143 3121585 ChemDiv3_010529 C/C(=C\C(=N\c1ccc2OCOc2c1)\c3ccccn3)/c4ccccn4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O14 compound treatment 0.266 0.0185 0.58 0.239 -0.0125 -0.46 0.0877 0.1188 3121586 ChemDiv3_010530 CN1CC(=O)N=C1NC(=O)C2CCCN(C2)S(=O)(=O)c3ccc4n(C)c(=O)oc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O15 compound treatment 0.271 0.0235 0.74 0.285 0.0335 1.22 1.3827 0.971 3032951 ChemDiv3_010531 Cc1cc(on1)C(=O)NC2CCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O16 compound treatment 0.265 0.0175 0.55 0.269 0.0175 0.64 0.8379 0.9973 3032952 ChemDiv3_010532 COc1ccc(cc1)C2=NOC(C2)C(=O)N(C)Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O17 compound treatment 0.255 0.00753 0.24 0.234 -0.0175 -0.64 -0.2846 -0.4182 3121587 ChemDiv3_010533 CN(C(=O)c1onc(C)c1Cl)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O18 compound treatment 0.23 -0.0175 -0.55 0.272 0.0205 0.75 0.1402 0.1517 3121588 ChemDiv3_010534 COc1ccccc1C2=NOC(C2)C(=O)Nc3ccccc3C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O19 compound treatment 0.26 0.0125 0.39 0.263 0.0115 0.42 0.5727 0.9995 3032955 ChemDiv3_010535 CN(C(=O)c1cc2c(C)nc3ccccc3c2o1)c4cc(Cl)ccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O20 compound treatment 0.269 0.0215 0.67 0.266 0.0145 0.53 0.8493 0.9925 3121589 ChemDiv3_010536 CCCNC(=O)C1CC(=NO1)c2ccc(F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O21 compound treatment 0.162 -0.0855 -2.68 0.193 -0.0585 -2.13 -3.3995 -0.9936 3121590 ChemDiv3_010537 CN(CCNC(=O)c1cc2c(C)nc3ccccc3c2o1)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O22 compound treatment 0.253 0.00553 0.17 0.246 -0.00553 -0.2 -0.0199 -0.0751 3032958 ChemDiv3_010538 Clc1ccc(cc1)n2nc3oc4ccccc4cc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O23 mock treatment 0.258 0.0105 0.33 0.259 0.00747 0.27 0.4255 0.9954 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 O24 positive control 0.003 -0.244 -7.66 -0.004 -0.256 -9.3 -11.9922 -0.9953 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P01 compound treatment 0.26 0.0125 0.39 0.26 0.00847 0.31 0.4955 0.9929 3032960 ChemDiv3_010539 Fc1ccc(Cn2nnc3c(=O)n(Cc4ccc(F)cc4)cnc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P02 compound treatment 0.265 0.0175 0.55 0.283 0.0315 1.15 1.1984 0.9432 3121591 ChemDiv3_010540 Cc1nn2c(=O)cc(CSc3nc4ccccc4[nH]3)nc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P03 compound treatment 0.256 0.00853 0.27 0.259 0.00747 0.27 0.3812 1.0 3121592 ChemDiv3_010541 Clc1cccc(c1)n2nnc3c(=O)n(CC(=O)NCC4CCCO4)cnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P04 compound treatment 0.217 -0.0305 -0.95 0.224 -0.0275 -1.0 -1.3835 -0.9997 3032964 ChemDiv3_010542 Cc1ccc(cc1)S(=O)(=O)c2cn(Cc3cccc(Cl)c3)c4cc5OCOc5cc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P05 compound treatment 0.211 -0.0365 -1.14 0.236 -0.0155 -0.57 -1.2074 -0.9475 3121593 ChemDiv3_010543 CCCC1CCC(CC1)C(=O)n2nc(N)c3cc4ccc(OC)cc4nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P06 compound treatment 0.268 0.0205 0.64 0.282 0.0305 1.11 1.2391 0.9664 3121594 ChemDiv3_010544 Cc1nc2c3ccccc3n4c(CCCC(=O)NC5CCCCC5)nnc4n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P07 compound treatment 0.239 -0.00847 -0.27 0.196 -0.0555 -2.02 -1.6173 -0.793 3033016 ChemDiv3_010545 Cc1ccc2[nH]c(=O)c3cc(sc3c2c1)C(=O)NCCCN4CCN(CC4)c5ccc(F)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P08 compound treatment 0.27 0.0225 0.71 0.279 0.0275 1.0 1.2061 0.9854 3033019 ChemDiv3_010546 COc1cccc(OCC(=O)Nc2c(oc3ccccc23)C(=O)Nc4ccccc4OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P09 compound treatment 0.233 -0.0145 -0.45 0.239 -0.0125 -0.46 -0.643 -1.0 3033021 ChemDiv3_010547 COc1ccc2[nH]c3c(=O)n(CCC(=O)NC4CCCCCC4)c(=S)[nH]c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P10 compound treatment 0.263 0.0155 0.49 0.223 -0.0285 -1.04 -0.3907 -0.3406 3033023 ChemDiv3_010548 Clc1ccc(CNC(=O)c2cnn3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P11 compound treatment 0.206 -0.0415 -1.3 0.275 0.0235 0.85 -0.314 -0.202 3033025 ChemDiv3_010549 CCCSc1nnc(Cn2c(=O)sc3ccccc23)n1c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P12 compound treatment 0.255 0.00753 0.24 0.263 0.0115 0.42 0.462 0.9635 3033026 ChemDiv3_010550 COc1ccc(CCNC(=O)c2cnn3ccccc23)c(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P13 compound treatment 0.277 0.0295 0.92 0.271 0.0195 0.71 1.1551 0.9914 3033028 ChemDiv3_010551 CCS(=O)(=O)n1nc(cc1N)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P14 compound treatment 0.266 0.0185 0.58 0.228 -0.0235 -0.86 -0.1955 -0.1889 3121595 ChemDiv3_010552 CC1CN(Cc2nc3n(C)c(=O)[nH]c(=O)c3n2Cc4ccc(C)cc4)CC(C)O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P15 compound treatment 0.258 0.0105 0.33 0.27 0.0185 0.67 0.7087 0.9463 3121596 ChemDiv3_010553 OC(=O)CSc1c2CCCc2nc3cc(ccc13)C(=O)NC4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P16 compound treatment 0.262 0.0145 0.46 0.267 0.0155 0.56 0.72 0.9944 3033031 ChemDiv3_010554 C(c1ccncc1)c2nnc(N3CCC4(CC3)OCCO4)c5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P17 compound treatment 0.239 -0.00847 -0.27 0.217 -0.0345 -1.26 -1.0766 -0.8378 3121597 ChemDiv3_010555 COc1ccc2[nH]c3c(=O)n(CCCCC(=O)Nc4ccccc4)c(=S)[nH]c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P18 compound treatment 0.229 -0.0185 -0.58 0.261 0.00947 0.34 -0.1652 -0.2453 3033033 ChemDiv3_010556 Clc1ccc(CCNC(=O)Cn2nc(Cc3cccnc3)c4ccccc4c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P19 compound treatment 0.263 0.0155 0.49 0.26 0.00847 0.31 0.5619 0.9758 3121598 ChemDiv3_010557 Cn1cccc1Cc2nnc(SCC(=O)Nc3ccc4OCCOc4c3)n2CCc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P20 compound treatment 0.271 0.0235 0.74 0.265 0.0135 0.49 0.8678 0.9804 3033036 ChemDiv3_010558 CCn1c(=O)c(=O)n(CC)c2cc(ccc12)S(=O)(=O)NCc3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P21 compound treatment 0.289 0.0415 1.3 0.263 0.0115 0.42 1.2149 0.8894 3121599 ChemDiv3_010559 Cn1cccc1Cc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P22 compound treatment 0.26 0.0125 0.39 0.257 0.00547 0.2 0.4183 0.9505 3121773 ChemDiv3_010560 CCN1CCN(CC1)C(=O)c2ccc3SCCN(Cc4ccc(C)cc4)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P23 mock treatment 0.256 0.00853 0.27 0.26 0.00847 0.31 0.4069 0.9975 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2030 P24 positive control 0.002 -0.245 -7.69 0.001 -0.251 -9.12 -11.8856 -0.9964 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A01 compound treatment 0.22 -0.0358 -1.12 0.215 -0.0442 -1.61 -1.9317 -0.9843 3033039 ChemDiv3_010561 CCCNC(=O)c1ccc2SCCN(Cc3ccc(F)cc3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A02 compound treatment 0.286 0.0302 0.95 0.272 0.0127 0.46 0.9973 0.9463 3121774 ChemDiv3_010562 COC(CN(C)C(=O)c1cc2COc3ccccc3-c2s1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A03 compound treatment 0.265 0.00921 0.29 0.273 0.0138 0.5 0.558 0.9657 3033041 ChemDiv3_010563 CC1CC(C)CN(C1)C(=O)CC2Oc3ccccc3NC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A04 compound treatment 0.263 0.00721 0.23 0.254 -0.00525 -0.19 0.0246 0.083 3121775 ChemDiv3_010564 CC1CCCCN1CCNc2ccc3nnc(c4ccc(F)cc4)n3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A05 compound treatment 0.272 0.0162 0.51 0.265 0.00575 0.21 0.5071 0.9233 3121776 ChemDiv3_010565 CC(NC(=O)Cn1ncc2ccsc2c1=O)C3(C[C@H]4C[C@@H]5C[C@H](C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A06 compound treatment 0.245 -0.0108 -0.34 0.249 -0.0103 -0.37 -0.5027 -0.9988 3033043 ChemDiv3_010566 O=C1CC(Sc2ccccc2N1Cc3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A07 compound treatment 0.262 0.00621 0.19 0.291 0.0318 1.16 0.9551 0.8147 3121777 ChemDiv3_010567 CCc1ccccc1NC(=O)CSc2nc3CCCc3c(=O)[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A08 compound treatment 0.256 2.14E-4 0.01 0.261 0.00175 0.06 0.0498 0.7773 3033045 ChemDiv3_010568 OC(=O)C1CC(=NO1)c2ccccc2O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A09 compound treatment 0.254 -0.00179 -0.06 0.242 -0.0173 -0.63 -0.4837 -0.767 3121778 ChemDiv3_010569 CCOc1ccc(NC(=O)c2cc3sccc3n2Cc4ccc(C)cc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A10 compound treatment 0.271 0.0152 0.48 0.258 -0.00125 -0.05 0.3047 0.6367 3033100 ChemDiv3_010570 CCC(Sc1ncc(c(=O)[nH]1)S(=O)(=O)c2ccc(C)c(C)c2)C(=O)Nc3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A11 compound treatment 0.23 -0.0258 -0.81 0.247 -0.0123 -0.45 -0.8863 -0.9609 3033101 ChemDiv3_010571 Cn1c(cc2sccc12)C(=O)NCCN3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A12 compound treatment 0.27 0.0142 0.45 0.265 0.00575 0.21 0.4628 0.9408 3033102 ChemDiv3_010572 COc1ccccc1Nc2nc3c(nnn3c4ccccc24)S(=O)(=O)c5c(C)cc(C)cc5C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A13 compound treatment 0.269 0.0132 0.41 0.269 0.00975 0.36 0.5436 0.9971 3033104 ChemDiv3_010573 CCn1c(cc2sc(Cl)cc12)C(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A14 compound treatment 0.215 -0.0408 -1.28 0.252 -0.00725 -0.26 -1.0897 -0.8356 3033105 ChemDiv3_010574 Cc1ccc(NC(=O)c2cnc3ccccn3c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A15 compound treatment 0.273 0.0172 0.54 0.268 0.00875 0.32 0.6064 0.9685 3033107 ChemDiv3_010575 ON1N(C(=O)Nc2ccccc12)c3nccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A16 compound treatment 0.254 -0.00179 -0.06 0.236 -0.0233 -0.85 -0.6382 -0.7522 3033108 ChemDiv3_010576 CCOC(=O)c1cc(c2ccc(C)cc2)n(CCC(=O)NC3CCCCCC3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A17 compound treatment 0.248 -0.00779 -0.24 0.148 -0.111 -4.05 -3.0367 -0.7483 3121779 ChemDiv3_010577 COC(=O)c1ccc2O/C(=C\c3cn(nc3c4ccccc4)c5ccccc5)/C(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A18 compound treatment 0.25 -0.00579 -0.18 0.068 -0.191 -6.96 -5.0522 -0.7253 3033110 ChemDiv3_010578 Cc1cccc(COn2cccc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)c2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A19 compound treatment 0.266 0.0102 0.32 0.069 -0.19 -6.93 -4.6722 -0.6737 3121780 ChemDiv3_010579 Cc1cc2ccccc2n1C(=O)c3cc4COc5cccc(C)c5-c4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A20 compound treatment 0.231 -0.0248 -0.78 0.245 -0.0143 -0.52 -0.9157 -0.9808 3121781 ChemDiv3_010580 COc1ccc(Cn2c(SCc3cccc(c3)C(F)(F)F)nc4ncccc4c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A21 compound treatment 0.256 2.14E-4 0.01 0.239 -0.0203 -0.74 -0.5166 -0.7006 3033113 ChemDiv3_010581 O=C(NCC1CCCO1)c2cc3COc4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A22 compound treatment 0.179 -0.0768 -2.4 0.149 -0.11 -4.01 -4.5388 -0.97 3121782 ChemDiv3_010582 Cc1ccc(cc1)C2CC(=NN2C(=O)CSc3ncnc4ccccc34)c5cccs5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A23 mock treatment 0.261 0.00521 0.16 0.238 -0.0213 -0.77 -0.4317 -0.5459 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 A24 positive control 0.002 -0.254 -7.95 0.001 -0.258 -9.4 -12.2685 -0.9965 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B01 compound treatment 0.202 -0.0538 -1.68 0.216 -0.0432 -1.57 -2.3045 -0.9994 3033116 ChemDiv3_010583 Fc1ccc(NC(=O)Cn2c(=O)oc3cc(ccc23)S(=O)(=O)NCc4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B02 compound treatment 0.255 -7.86E-4 -0.02 0.255 -0.00425 -0.15 -0.1268 -0.8094 3121783 ChemDiv3_010584 CC(CNC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c4ccccc4n12)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B03 compound treatment 0.212 -0.0438 -1.37 0.222 -0.0372 -1.36 -1.9286 -1.0 3121784 ChemDiv3_010585 Cc1ccc(Cl)cc1NC(=O)Cn2c(=O)n(CCc3c[nH]c4ccccc34)c(=O)c5cccnc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B04 compound treatment 0.262 0.00621 0.19 0.262 0.00275 0.1 0.2084 0.9523 3033119 ChemDiv3_010586 Fc1cccc(c1)c2nnc3ccc(SCC(=O)NCc4ccccc4)nn23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B05 compound treatment 0.271 0.0152 0.48 0.26 7.5E-4 0.03 0.3562 0.7464 3121785 ChemDiv3_010587 Cc1ccc2[nH]c(=O)c3cc(sc3c2c1)C(=O)N4CCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B06 compound treatment 0.265 0.00921 0.29 0.261 0.00175 0.06 0.2491 0.843 3033121 ChemDiv3_010588 CCCCC(Sc1ccc2nnc(c3ccc(OC)c(OC)c3)n2n1)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B07 compound treatment 0.244 -0.0118 -0.37 0.256 -0.00325 -0.12 -0.3446 -0.8892 3121786 ChemDiv3_010589 CCCN(C(=O)Cn1ncc2COc3ccccc3-c21)c4ccc(Cl)c(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B08 compound treatment 0.243 -0.0128 -0.4 0.249 -0.0103 -0.37 -0.547 -0.9994 3121787 ChemDiv3_010590 Cc1ccc(NC(=O)CCc2nnc3ccc(NC4CCCC4)nn23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B09 compound treatment 0.245 -0.0108 -0.34 0.248 -0.0113 -0.41 -0.5285 -0.9954 3033124 ChemDiv3_010591 CC(C)CCNc1nc2ccccc2n3cnnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B10 compound treatment 0.269 0.0132 0.41 0.252 -0.00725 -0.26 0.1059 0.2158 3121788 ChemDiv3_010592 OC(=O)c1c(CNC2CCCC2)c3ccccc3n1Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B11 compound treatment 0.195 -0.0608 -1.9 0.212 -0.0473 -1.72 -2.5625 -0.9987 3033125 ChemDiv3_010593 Cc1n[nH]c(C)c1CCc2nc3c4ccccc4nc(NCc5ccccc5)n3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B12 compound treatment 0.238 -0.0178 -0.56 0.225 -0.0343 -1.25 -1.2756 -0.934 3121789 ChemDiv3_010594 OC(=O)c1c(CNC2CCCc3ccccc23)c4ccccc4n1Cc5ccc(F)cc5Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B13 compound treatment 0.248 -0.00779 -0.24 0.244 -0.0153 -0.56 -0.565 -0.9317 3031992 ChemDiv3_010595 Fc1cccc(NC(=O)C(Cc2ccccc2)n3cccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B14 compound treatment 0.235 -0.0208 -0.65 0.26 7.5E-4 0.03 -0.4409 -0.6768 3031994 ChemDiv3_010596 CCCNC(=O)CC1Oc2ccccc2NC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B15 compound treatment 0.258 0.00221 0.07 0.266 0.00675 0.25 0.2228 0.8725 3031996 ChemDiv3_010597 CN(C)c1ccc(CNC(=O)C(Cc2ccccc2)n3cccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B16 compound treatment 0.267 0.0112 0.35 0.131 -0.128 -4.67 -3.0537 -0.6521 3031997 ChemDiv3_010598 O=C(NCC1CCCO1)c2csc3CCCCc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B17 compound treatment 0.241 -0.0148 -0.46 0.187 -0.0722 -2.63 -2.1876 -0.819 3031999 ChemDiv3_010599 Cc1ccc(NC(=O)Cn2cccc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B18 compound treatment 0.242 -0.0138 -0.43 0.226 -0.0333 -1.21 -1.1613 -0.9035 3032001 ChemDiv3_010600 O=C(NCCCN1CCCC1)c2csc3CCCCCc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B19 compound treatment 0.248 -0.00779 -0.24 0.174 -0.0853 -3.1 -2.3673 -0.7603 3032002 ChemDiv3_010601 Clc1ccc(CNC(=O)C2(CCCCC2)NS(=O)(=O)c3cccc4cccnc34)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B20 compound treatment 0.248 -0.00779 -0.24 0.265 0.00575 0.21 -0.0243 -0.0758 3121790 ChemDiv3_010602 CCOc1ccccc1C(=O)N(C2CS(=O)(=O)C=C2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B21 compound treatment 0.258 0.00221 0.07 0.27 0.0107 0.39 0.3258 0.8196 3121791 ChemDiv3_010603 CC1CCCCC1NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B22 compound treatment 0.263 0.00721 0.23 0.256 -0.00325 -0.12 0.0761 0.2983 3032006 ChemDiv3_010604 CC(C)c1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B23 mock treatment 0.252 -0.00379 -0.12 0.263 0.00375 0.14 0.0127 0.0704 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 B24 positive control -0.002 -0.258 -8.07 0.0 -0.259 -9.44 -12.3828 -0.997 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C01 compound treatment 0.252 -0.00379 -0.12 0.265 0.00575 0.21 0.0642 0.2669 3032007 ChemDiv3_010605 OC(=O)CC1Oc2ccccc2NC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C02 compound treatment 0.282 0.0262 0.82 0.282 0.0227 0.83 1.1662 1.0 3121792 ChemDiv3_010606 COC(CNC(=O)c1cc2COc3ccccc3-c2s1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C03 compound treatment 0.279 0.0232 0.73 0.279 0.0198 0.72 1.0225 1.0 3121793 ChemDiv3_010607 CC(C)NC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C04 compound treatment 0.267 0.0112 0.35 0.256 -0.00325 -0.12 0.1646 0.4443 3032012 ChemDiv3_010608 CC(C)NC(=S)N1CCN(CC1)c2ccc3nnc(c4ccc(F)cc4)n3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C05 compound treatment 0.277 0.0212 0.66 0.267 0.00775 0.28 0.6693 0.9273 3121794 ChemDiv3_010609 Cc1oc(nc1CSc2nc3CCCCc3c(=O)[nH]2)c4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C06 compound treatment 0.23 -0.0258 -0.81 0.237 -0.0222 -0.81 -1.1438 -1.0 3032014 ChemDiv3_010610 O=C(CN1C(=O)CC(Sc2ccccc12)c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C07 compound treatment 0.258 0.00221 0.07 0.275 0.0158 0.57 0.4545 0.7869 3121795 ChemDiv3_010611 CC(CCc1ccccc1)NC(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C08 compound treatment 0.266 0.0102 0.32 0.264 0.00475 0.17 0.3485 0.9583 3121796 ChemDiv3_010612 CCn1ncc(C2=NOC(C2)C(=O)O)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C09 compound treatment 0.238 -0.0178 -0.56 0.24 -0.0193 -0.7 -0.8894 -0.9935 3032018 ChemDiv3_010613 Clc1ccc(Cn2c(cc3sccc23)C(=O)NCCc4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C10 compound treatment 0.283 0.0272 0.85 0.265 0.00575 0.21 0.7506 0.8554 3121797 ChemDiv3_010614 CC(C)c1ccc(cc1)S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3)[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C11 compound treatment 0.255 -7.86E-4 -0.02 0.272 0.0127 0.46 0.3109 0.6687 3032076 ChemDiv3_010615 CCn1c(cc2sccc12)C(=O)N3CCc4ccccc4C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C12 compound treatment 0.251 -0.00479 -0.15 0.228 -0.0313 -1.14 -0.9106 -0.7934 3032078 ChemDiv3_010616 CC(=O)Nc1ccc(Nc2nc3c(nnn3c4ccccc24)S(=O)(=O)c5ccc(C)c(C)c5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C13 compound treatment 0.245 -0.0108 -0.34 0.257 -0.00225 -0.08 -0.2967 -0.8539 3032080 ChemDiv3_010617 CCCNC(=O)c1cc2sc(Cl)cc2n1CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C14 compound treatment 0.238 -0.0178 -0.56 0.253 -0.00625 -0.23 -0.5547 -0.922 3032082 ChemDiv3_010618 CCc1ccc(NC(=O)c2cnc3ccccn3c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C15 compound treatment 0.283 0.0272 0.85 0.215 -0.0442 -1.61 -0.5367 -0.2945 3032083 ChemDiv3_010619 Cc1cc(no1)N2N(O)c3ccccc3NC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C16 compound treatment 0.274 0.0182 0.57 0.214 -0.0452 -1.65 -0.7617 -0.4369 3032085 ChemDiv3_010620 CCOC(=O)c1[nH]c(C)c(C(=O)N2CCCC2)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C17 compound treatment 0.209 -0.0468 -1.47 0.188 -0.0712 -2.59 -2.8704 -0.9634 3032087 ChemDiv3_010621 COc1cccc(NC(=O)c2cc3COc4cccc(C)c4-c3s2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C18 compound treatment 0.209 -0.0468 -1.47 0.223 -0.0362 -1.32 -1.9693 -0.9986 3121798 ChemDiv3_010622 CCOc1ccc2nc(NC(=O)c3cccn(OCc4ccccc4)c3=O)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C19 compound treatment 0.211 -0.0448 -1.4 0.143 -0.116 -4.23 -3.9847 -0.8936 3032090 ChemDiv3_010623 Cc1cccc2OCc3cc(sc3-c12)C(=O)Nc4ccc(cc4)S(=O)(=O)N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C20 compound treatment 0.204 -0.0518 -1.62 0.235 -0.0243 -0.88 -1.771 -0.9592 3121799 ChemDiv3_010624 CCC(Sc1nc2ncccc2c(=O)n1c3ccccc3)C(=O)Nc4ccc(OC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C21 compound treatment 0.226 -0.0298 -0.93 0.224 -0.0352 -1.28 -1.5671 -0.9877 3032091 ChemDiv3_010625 O=C(NCC1COc2ccccc2O1)c3cc4COc5ccccc5-c4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C22 compound treatment 0.263 0.00721 0.23 0.261 0.00175 0.06 0.2048 0.8725 3121983 ChemDiv3_010626 CCc1ccc(/C=C/2\C(=N)N3N=C(SC3=NC2=O)N4CCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C23 mock treatment 0.261 0.00521 0.16 0.269 0.00975 0.36 0.3665 0.9379 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 C24 positive control 0.001 -0.255 -7.98 0.001 -0.258 -9.4 -12.2906 -0.9967 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D01 compound treatment 0.233 -0.0228 -0.71 0.241 -0.0182 -0.66 -0.9744 -0.9994 3121984 ChemDiv3_010627 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCc3ccccc3)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D02 compound treatment 0.28 0.0242 0.76 0.275 0.0158 0.57 0.9417 0.9905 3032094 ChemDiv3_010628 Fc1ccc(Cn2c(=O)c3ccccc3n4c(CCC(=O)NC5CCCCCC5)nnc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D03 compound treatment 0.273 0.0172 0.54 0.267 0.00775 0.28 0.5807 0.9544 3121985 ChemDiv3_010629 O=c1n(CC#N)c2ncccc2c(=O)n1C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D04 compound treatment 0.28 0.0242 0.76 0.261 0.00175 0.06 0.5812 0.7638 3032096 ChemDiv3_010630 CCSc1ccc2nnc(c3ccc(C)cc3)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D05 compound treatment 0.268 0.0122 0.38 0.252 -0.00725 -0.26 0.0838 0.1803 3121986 ChemDiv3_010631 COC(CNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D06 compound treatment 0.262 0.00621 0.19 0.255 -0.00425 -0.15 0.0282 0.1133 3032097 ChemDiv3_010632 Cc1ccccc1CSCc2ccc(o2)C(=O)N3CCNc4ccccc4C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D07 compound treatment 0.249 -0.00679 -0.21 0.27 0.0107 0.39 0.1265 0.2841 3121987 ChemDiv3_010633 CCN(CCN(C)C)C(=O)Cn1ncc2COc3ccccc3-c21 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D08 compound treatment 0.251 -0.00479 -0.15 0.246 -0.0133 -0.48 -0.4471 -0.885 3121988 ChemDiv3_010634 Cn1c(C(=O)O)c(CNCc2cccnc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D09 compound treatment 0.258 0.00221 0.07 0.261 0.00175 0.06 0.0941 0.9991 3032099 ChemDiv3_010635 C1CCC(C1)Nc2nc3ccccc3n4cnnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D10 compound treatment 0.27 0.0142 0.45 0.25 -0.00925 -0.34 0.0766 0.1372 3121989 ChemDiv3_010636 Cc1ccc(Cn2c(C(=O)O)c(CNC3CC3)c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D11 compound treatment 0.238 -0.0178 -0.56 0.27 0.0107 0.39 -0.117 -0.1719 3121990 ChemDiv3_010637 CCN(CC)CCCNc1nc2cc(OC)c(OC)cc2c3nc(nn13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D12 compound treatment 0.204 -0.0518 -1.62 0.236 -0.0233 -0.85 -1.7453 -0.9541 3032102 ChemDiv3_010638 CC(CCc1ccccc1)NCc2c(C(=O)O)n(Cc3ccc(F)cc3Cl)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D13 compound treatment 0.252 -0.00379 -0.12 0.178 -0.0813 -2.96 -2.1758 -0.7349 3121991 ChemDiv3_010639 O=C(C(Cc1ccccc1)n2cccc2)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D14 compound treatment 0.206 -0.0498 -1.56 0.097 -0.162 -5.91 -5.2798 -0.8641 3121992 ChemDiv3_010640 Cc1ccc(NC(=O)CC2Oc3ccccc3NC2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D15 compound treatment 0.263 0.00721 0.23 0.268 0.00875 0.32 0.385 0.9858 3032104 ChemDiv3_010641 Fc1cccc(NC(=O)Cn2cccc2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D16 compound treatment 0.238 -0.0178 -0.56 0.238 -0.0213 -0.77 -0.9409 -0.987 3032105 ChemDiv3_010642 CCc1cccc(NC(=O)c2csc3CCCCc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D17 compound treatment 0.253 -0.00279 -0.09 0.275 0.0158 0.57 0.3438 0.5927 3121993 ChemDiv3_010643 Clc1ccccc1NC(=O)Cn2cccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D18 compound treatment 0.262 0.00621 0.19 0.27 0.0107 0.39 0.4144 0.948 3121994 ChemDiv3_010644 O=C(N1CCN(CC1)c2ccccc2)c3csc4CCCCCc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D19 compound treatment 0.249 -0.00679 -0.21 0.18 -0.0793 -2.89 -2.1907 -0.7571 3032158 ChemDiv3_010645 COc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c3cccc4cccnc34)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D20 compound treatment 0.234 -0.0218 -0.68 0.268 0.00875 0.32 -0.2571 -0.3415 3032160 ChemDiv3_010646 CC(C)C(=O)N(C1CS(=O)(=O)C=C1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D21 compound treatment 0.247 -0.00879 -0.28 0.265 0.00575 0.21 -0.0465 -0.1345 3032161 ChemDiv3_010647 CN(CC(=O)NCc1cccs1)S(=O)(=O)c2cccc3cccnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D22 compound treatment 0.258 0.00221 0.07 0.222 -0.0372 -1.36 -0.91 -0.6701 3032162 ChemDiv3_010648 CC(C)c1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D23 mock treatment 0.256 2.14E-4 0.01 0.261 0.00175 0.06 0.0498 0.7773 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 D24 positive control -0.001 -0.257 -8.04 0.001 -0.258 -9.4 -12.3349 -0.997 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E01 compound treatment 0.232 -0.0238 -0.74 0.23 -0.0293 -1.07 -1.2798 -0.9847 3032164 ChemDiv3_010649 Cc1cccc(CN2C(=O)/C(=C\c3ccc(cc3)C(=O)N4CCCC4)/Oc5ccccc25)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E02 compound treatment 0.26 0.00421 0.13 0.268 0.00875 0.32 0.3186 0.9239 3032165 ChemDiv3_010650 NS(=O)(=O)c1ccc(CCNC(=O)c2cc3COc4ccccc4-c3s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E03 compound treatment 0.255 -7.86E-4 -0.02 0.261 0.00175 0.06 0.0277 0.4049 3121995 ChemDiv3_010651 CC1N(Cc2ccccc2)C(=O)C(CC(=O)NCc3ccc(Cl)cc3)n4c1nc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E04 compound treatment 0.21 -0.0458 -1.43 0.194 -0.0653 -2.38 -2.6938 -0.9708 3121996 ChemDiv3_010652 Fc1ccc(cc1)c2nnc3ccc(nn23)N4CCN(CC4)C(=S)NCc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E05 compound treatment 0.259 0.00321 0.1 0.212 -0.0473 -1.72 -1.1454 -0.6646 3032167 ChemDiv3_010653 Cc1oc(nc1CS(=O)(=O)CC(=O)NCc2ccccc2)c3cccc(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E06 compound treatment 0.268 0.0122 0.38 0.272 0.0127 0.46 0.5987 0.9954 3121997 ChemDiv3_010654 COc1ccc(cc1)C2CC(=O)N(C)c3ccccc3S2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E07 compound treatment 0.247 -0.00879 -0.28 0.271 0.0118 0.43 0.108 0.2123 3032169 ChemDiv3_010655 O=C(NCCc1ccccc1)C2=CCN(CC2)S(=O)(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E08 compound treatment 0.157 -0.0988 -3.09 0.259 -2.5E-4 -0.01 -2.1938 -0.7092 3121998 ChemDiv3_010656 CCn1ncc(C2=NOC(C2)C(=O)NC3CCCCC3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E09 compound treatment 0.2 -0.0558 -1.75 0.244 -0.0153 -0.56 -1.6279 -0.8881 3121999 ChemDiv3_010657 Cc1cc(F)ccc1NC(=O)c2cc3sccc3n2Cc4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E10 compound treatment 0.144 -0.112 -3.5 0.179 -0.0803 -2.92 -4.5414 -0.996 3032171 ChemDiv3_010658 Nc1[nH]c(=S)ncc1S(=O)(=O)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E11 compound treatment 0.241 -0.0148 -0.46 0.211 -0.0483 -1.76 -1.5697 -0.864 3122000 ChemDiv3_010659 CCn1c(cc2sccc12)C(=O)NCc3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E12 compound treatment 0.259 0.00321 0.1 0.219 -0.0403 -1.47 -0.9651 -0.657 3032174 ChemDiv3_010660 Cc1n[nH]c(C)c1Nc2cnn(c(=O)c2Cl)C3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E13 compound treatment 0.26 0.00421 0.13 0.155 -0.104 -3.8 -2.5908 -0.6821 3122001 ChemDiv3_010661 CCn1c(cc2sc(Cl)cc12)C(=O)NC3CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E14 compound treatment 0.208 -0.0478 -1.5 0.241 -0.0182 -0.66 -1.528 -0.9332 3122002 ChemDiv3_010662 FC(F)(F)c1ccccc1NC(=O)c2cnc3ccccn3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E15 compound treatment 0.265 0.00921 0.29 0.284 0.0248 0.9 0.8413 0.889 3032177 ChemDiv3_010663 COC(=O)c1sccc1N2N(O)c3ccccc3NC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E16 compound treatment 0.26 0.00421 0.13 0.266 0.00675 0.25 0.2671 0.9575 3122003 ChemDiv3_010664 CCNC(=O)c1c(C)[nH]c(C(=O)OCC)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E17 compound treatment 0.213 -0.0428 -1.34 0.224 -0.0352 -1.28 -1.8549 -0.9998 3122004 ChemDiv3_010665 CC1CCCC(NC(=O)c2cc3COc4cccc(C)c4-c3s2)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E18 compound treatment 0.249 -0.00679 -0.21 0.259 -2.5E-4 -0.01 -0.1567 -0.7367 3032179 ChemDiv3_010666 CCSc1nnc(NC(=O)c2cccn(OCc3cccc(Cl)c3)c2=O)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E19 compound treatment 0.212 -0.0438 -1.37 0.157 -0.102 -3.72 -3.6021 -0.9079 3122005 ChemDiv3_010667 COc1cc2CCN(C(C)c2cc1OC)C(=O)c3cc4COc5cccc(C)c5-c4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E20 compound treatment 0.246 -0.00979 -0.31 0.261 0.00175 0.06 -0.1716 -0.5483 3032181 ChemDiv3_010668 CCC(Sc1nc2ncccc2c(=O)n1CC3CCCO3)C(=O)Nc4cccc(OC)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E21 compound treatment 0.235 -0.0208 -0.65 0.199 -0.0602 -2.19 -2.0115 -0.879 3122006 ChemDiv3_010669 O=C(NCCCN1CCCC1)c2cc3COc4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E22 compound treatment 0.15 -0.106 -3.31 0.132 -0.127 -4.63 -5.6186 -0.9865 3122007 ChemDiv3_010670 CC1CCN(CC1)C2=NN3C(=NC(=O)/C(=C/c4c[nH]c5ccccc45)/C3=N)S2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E23 mock treatment 0.173 -0.0828 -2.59 0.262 0.00275 0.1 -1.7622 -0.6793 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 E24 positive control -0.001 -0.257 -8.04 0.013 -0.246 -8.97 -12.0259 -0.9985 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F01 compound treatment 0.256 2.14E-4 0.01 0.258 -0.00125 -0.05 -0.0274 -0.5964 3032182 ChemDiv3_010671 CCCN(CCC)C(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CC(C)CC(C)C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F02 compound treatment 0.262 0.00621 0.19 0.265 0.00575 0.21 0.2856 0.9993 3122008 ChemDiv3_010672 CC1CCCCN1CCNC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c5ccccc5n23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F03 compound treatment 0.249 -0.00679 -0.21 0.252 -0.00725 -0.26 -0.3369 -0.9942 3032184 ChemDiv3_010673 CN(C1CCCCC1)C(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F04 compound treatment 0.271 0.0152 0.48 0.224 -0.0352 -1.28 -0.5707 -0.4169 3032240 ChemDiv3_010674 CCC(Sc1ccc2nnc(c3ccc(C)cc3)n2n1)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F05 compound treatment 0.194 -0.0618 -1.93 0.19 -0.0693 -2.52 -3.151 -0.9914 3032242 ChemDiv3_010675 Cc1ccc(CCNC(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F06 compound treatment 0.253 -0.00279 -0.09 0.249 -0.0103 -0.37 -0.3256 -0.8495 3032243 ChemDiv3_010676 CCCCn1c(=O)c2ccccc2n3c(=S)sc(c4ccccc4)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F07 compound treatment 0.236 -0.0198 -0.62 0.265 0.00575 0.21 -0.2901 -0.4435 3032245 ChemDiv3_010677 CCN(C(=O)Cn1ncc2COc3ccccc3-c21)c4ccccc4CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F08 compound treatment 0.249 -0.00679 -0.21 0.248 -0.0113 -0.41 -0.4399 -0.9533 3032247 ChemDiv3_010678 OC(=O)c1c(CNCc2cccnc2)c3ccccc3n1Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F09 compound treatment 0.17 -0.0858 -2.69 0.277 0.0177 0.65 -1.4425 -0.5221 1511846 ChemDiv3_010679 CCN(CC)c1nc2ccccc2n3cnnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F10 compound treatment 0.269 0.0132 0.41 0.207 -0.0522 -1.9 -1.0527 -0.5407 3122009 ChemDiv3_010680 CCn1c(C(=O)O)c(CNC2CCC(C)CC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F11 compound treatment 0.238 -0.0178 -0.56 0.216 -0.0432 -1.57 -1.5074 -0.9024 3032249 ChemDiv3_010681 COc1cc2nc(NCCCN(C)Cc3ccccc3)n4nc(nc4c2cc1OC)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F12 compound treatment 0.258 0.00221 0.07 0.246 -0.0133 -0.48 -0.2921 -0.5993 3122010 ChemDiv3_010682 CCC(Cc1ccccc1)NC(=O)c2ccc3nc(c4ccccc4NC(=O)C)c(=O)[nH]c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F13 compound treatment 0.268 0.0122 0.38 0.266 0.00675 0.25 0.4442 0.9771 3122189 ChemDiv3_010683 CN(C1CCCCC1)C(=O)C(Cc2ccccc2)n3cccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F14 compound treatment 0.2 -0.0558 -1.75 0.209 -0.0503 -1.83 -2.529 -0.9997 3032252 ChemDiv3_010684 Cc1ccc2OC(CC(=O)NCCCN3CCN(CC3)c4cc(Cl)ccc4C)C(=O)Nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F15 compound treatment 0.26 0.00421 0.13 0.271 0.0118 0.43 0.3958 0.8841 3122190 ChemDiv3_010685 O=C(Cn1cccc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F16 compound treatment 0.213 -0.0428 -1.34 0.252 -0.00725 -0.26 -1.134 -0.8305 3122191 ChemDiv3_010686 CC(CNC(=O)c1csc2CCCCc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F17 compound treatment 0.219 -0.0368 -1.15 0.272 0.0127 0.46 -0.4862 -0.3915 3032254 ChemDiv3_010687 COc1ccccc1NC(=O)Cn2cccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F18 compound treatment 0.268 0.0122 0.38 0.27 0.0107 0.39 0.5472 0.9999 3122192 ChemDiv3_010688 CCN1CCN(CC1)C(=O)c2csc3CCCCCc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F19 compound treatment 0.231 -0.0248 -0.78 0.185 -0.0742 -2.7 -2.4605 -0.8748 3122193 ChemDiv3_010689 Cc1cccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c3cccc4cccnc34)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F20 compound treatment 0.245 -0.0108 -0.34 0.156 -0.103 -3.76 -2.8972 -0.7675 3032257 ChemDiv3_010690 O=C(N(C1CS(=O)(=O)C=C1)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F21 compound treatment 0.251 -0.00479 -0.15 0.27 0.0107 0.39 0.1708 0.4075 1387209 ChemDiv3_010691 C1CN(CCO1)c2ccc3nncn3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F22 compound treatment 0.192 -0.0638 -2.0 0.264 0.00475 0.17 -1.2901 -0.6435 3122194 ChemDiv3_010692 CC(=O)N(C1CS(=O)(=O)C=C1)c2ccc(Br)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F23 mock treatment 0.248 -0.00779 -0.24 0.264 0.00475 0.17 -0.0501 -0.1676 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 F24 positive control -0.005 -0.261 -8.17 0.003 -0.256 -9.33 -12.372 -0.9978 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G01 compound treatment 0.23 -0.0258 -0.81 0.236 -0.0233 -0.85 -1.1696 -0.9997 3122195 ChemDiv3_010693 CNC(=O)c1ccc(/C=C\2/Oc3ccccc3N(Cc4cccc(C)c4)C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G02 compound treatment 0.22 -0.0358 -1.12 0.205 -0.0543 -1.98 -2.1891 -0.9639 3032260 ChemDiv3_010694 CCCCN(Cc1ccco1)C(=O)c2cc3COc4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G03 compound treatment 0.267 0.0112 0.35 0.159 -0.1 -3.65 -2.3328 -0.6361 3122196 ChemDiv3_010695 CC1=Nc2cc(ccc2Sc3c(C)ccc(C)c13)C(=O)NCCCN4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G04 compound treatment 0.21 -0.0458 -1.43 0.2 -0.0592 -2.16 -2.5393 -0.9803 3032262 ChemDiv3_010696 S=C(Nc1ccccc1)N2CCN(CC2)c3ccc4nnc(c5ccccc5)n4n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G05 compound treatment 0.268 0.0122 0.38 0.257 -0.00225 -0.08 0.2125 0.5433 3122197 ChemDiv3_010697 Cc1oc(nc1CSc2nc3CCCc3c(=O)[nH]2)c4ccccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G06 compound treatment 0.263 0.00721 0.23 0.276 0.0168 0.61 0.591 0.9087 3032265 ChemDiv3_010698 CCN1C(=O)CC(Sc2ccccc12)c3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G07 compound treatment 0.149 -0.107 -3.34 0.286 0.0267 0.97 -1.6757 -0.4811 3122198 ChemDiv3_010699 O=C(N1CCCCC1)C2=CCN(CC2)S(=O)(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G08 compound treatment 0.169 -0.0868 -2.72 0.268 0.00875 0.32 -1.6963 -0.62 3122199 ChemDiv3_010700 CCn1ncc(C2=NOC(C2)C(=O)N3CCN(CC3)c4ccccc4)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G09 compound treatment 0.228 -0.0278 -0.87 0.158 -0.101 -3.69 -3.2221 -0.8506 3031955 ChemDiv3_010701 Fc1ccc(Cn2c(cc3sccc23)C(=O)NCc4ccc(Cl)cc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G10 compound treatment 0.276 0.0202 0.63 0.155 -0.104 -3.8 -2.2365 -0.5812 3122200 ChemDiv3_010702 CCN(CC)c1nc2c(nnn2c3ccccc13)S(=O)(=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G11 compound treatment 0.257 0.00121 0.04 0.272 0.0127 0.46 0.3552 0.7625 3031960 ChemDiv3_010703 CCn1c(cc2sccc12)C(=O)NC3CCC(C)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G12 compound treatment 0.278 0.0222 0.7 0.262 0.00275 0.1 0.5627 0.8006 3122201 ChemDiv3_010704 CC(C)Nc1cnn(c(=O)c1Cl)C2(CC3CC4CC(C3)C2)C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G13 compound treatment 0.256 2.14E-4 0.01 0.249 -0.0103 -0.37 -0.2592 -0.6943 3031965 ChemDiv3_010705 CCn1c(cc2sc(Cl)cc12)C(=O)Nc3ccc(C)c(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G14 compound treatment 0.224 -0.0318 -1.0 0.269 0.00975 0.36 -0.4528 -0.4285 3122202 ChemDiv3_010706 Clc1cccc(CNC(=O)c2cnc3ccccn3c2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G15 compound treatment 0.16 -0.0958 -3.0 0.258 -0.00125 -0.05 -2.1531 -0.7178 3122203 ChemDiv3_010707 CCN(CC)C(=O)c1sc(N2N(O)c3ccccc3NC2=O)c(C(=O)OC)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G16 compound treatment 0.27 0.0142 0.45 0.272 0.0127 0.46 0.643 0.9998 3031970 ChemDiv3_010708 CCOC(=O)c1c(C)c(C(=O)NCc2ccc(OC)cc2)c(C)n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G17 compound treatment 0.266 0.0102 0.32 0.292 0.0328 1.19 1.0694 0.8662 3032037 ChemDiv3_010709 CCN(CC)C(=O)c1cc2COc3cccc(C)c3-c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G18 compound treatment 0.241 -0.0148 -0.46 0.247 -0.0123 -0.45 -0.6428 -0.9998 3122204 ChemDiv3_010710 Clc1ccc(CSc2nc3ncccc3c(=O)n2Cc4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G19 compound treatment 0.26 0.00421 0.13 0.186 -0.0732 -2.67 -1.7926 -0.6713 3032040 ChemDiv3_010711 CC1CCCCN1CCNC(=O)c2cc3COc4cccc(C)c4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G20 compound treatment 0.235 -0.0208 -0.65 0.253 -0.00625 -0.23 -0.6212 -0.9009 3122205 ChemDiv3_010712 C(Sc1ncnc2ccccc12)/C=C/c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G21 compound treatment 0.113 -0.143 -4.47 0.257 -0.00225 -0.08 -3.2195 -0.7199 3122206 ChemDiv3_010713 O=C(NCc1cccs1)c2cc3COc4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G22 compound treatment 0.268 0.0122 0.38 0.256 -0.00325 -0.12 0.1868 0.4665 3032044 ChemDiv3_010714 CN(Cc1ccccc1)C(=O)Cn2c(=O)oc3cc(ccc23)S(=O)(=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G23 mock treatment 0.263 0.00721 0.23 0.272 0.0127 0.46 0.488 0.9452 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 G24 positive control -0.002 -0.258 -8.07 0.005 -0.254 -9.26 -12.254 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H01 compound treatment 0.242 -0.0138 -0.43 0.25 -0.00925 -0.34 -0.5434 -0.9925 3122207 ChemDiv3_010715 CC(NC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CC(C)CC(C)C3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H02 compound treatment 0.285 0.0292 0.91 0.192 -0.0673 -2.45 -1.0846 -0.4149 3032048 ChemDiv3_010716 OC(=O)CCc1nnc2n(CCc3ccccc3)c(=O)c4ccccc4n12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H03 compound treatment 0.202 -0.0538 -1.68 0.188 -0.0712 -2.59 -3.0254 -0.9781 3122208 ChemDiv3_010717 Cc1ccc2[nH]c(=O)c3cc(sc3c2c1)C(=O)NCC4COc5ccccc5O4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H04 compound treatment 0.272 0.0162 0.51 0.262 0.00275 0.1 0.4298 0.8306 3032050 ChemDiv3_010718 CCSc1ccc2nnc(c3ccc(OC)cc3)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H05 compound treatment 0.264 0.00821 0.26 0.265 0.00575 0.21 0.3299 0.9948 3122209 ChemDiv3_010719 CC(C)CN(CC(C)C)C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H06 compound treatment 0.221 -0.0348 -1.09 0.266 0.00675 0.25 -0.5964 -0.5341 3032054 ChemDiv3_010720 Cn1c(=O)c2ccccc2n3c(=S)sc(c4ccccc4)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H07 compound treatment 0.18 -0.0758 -2.37 0.275 0.0158 0.57 -1.2725 -0.5212 3122210 ChemDiv3_010721 CN(C)c1nc2ccccc2n3cnnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H08 compound treatment 0.226 -0.0298 -0.93 0.245 -0.0143 -0.52 -1.0264 -0.9617 3122211 ChemDiv3_010722 OC(=O)c1[nH]c2ccccc2c1CNCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H09 compound treatment 0.261 0.00521 0.16 0.179 -0.0803 -2.92 -1.9507 -0.6666 3122212 ChemDiv3_010723 Cc1ccc2nc(NCCN3CCOCC3)c4nncn4c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H10 compound treatment 0.271 0.0152 0.48 0.253 -0.00625 -0.23 0.176 0.3333 3032125 ChemDiv3_010724 CC(CCc1ccccc1)NCc2c([nH]c3ccccc23)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H11 compound treatment 0.246 -0.00979 -0.31 0.273 0.0138 0.5 0.1373 0.234 3122213 ChemDiv3_010725 FC(F)(F)c1cccc(OCCNc2nc3ccccc3c4nc(nn24)c5cccnc5)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H12 compound treatment 0.247 -0.00879 -0.28 0.232 -0.0273 -0.99 -0.8961 -0.8703 3122214 ChemDiv3_010726 COc1ccc(CCNC(=O)c2ccc3nc(c4ccccc4NC(=O)C)c(=O)[nH]c3c2)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H13 compound treatment 0.245 -0.0108 -0.34 0.255 -0.00425 -0.15 -0.3482 -0.9374 3032128 ChemDiv3_010727 CC(NC(=O)C(Cc1ccccc1)n2cccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H14 compound treatment 0.126 -0.13 -4.06 0.213 -0.0462 -1.68 -4.0645 -0.9239 3032130 ChemDiv3_010728 O=C(NCc1ccccc1)c2csc3CCCCc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H15 compound treatment 0.258 0.00221 0.07 0.276 0.0168 0.61 0.4803 0.7825 3122215 ChemDiv3_010729 CCOc1ccc(NC(=O)Cn2cccc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H16 compound treatment 0.232 -0.0238 -0.74 0.26 7.5E-4 0.03 -0.5074 -0.6807 3122216 ChemDiv3_010730 Cc1cccc(N2CCN(CCNC(=O)c3csc4CCCCc34)CC2)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H17 compound treatment 0.24 -0.0158 -0.49 0.256 -0.00325 -0.12 -0.4332 -0.8523 3032134 ChemDiv3_010731 O=C(C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1)N4CCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H18 compound treatment 0.263 0.00721 0.23 0.252 -0.00725 -0.26 -0.0269 -0.0775 1616911 ChemDiv3_010732 Clc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H19 compound treatment 0.26 0.00421 0.13 0.183 -0.0762 -2.78 -1.8699 -0.6727 3122402 ChemDiv3_010733 O=C(NC1CCCC1)C2CCCN2S(=O)(=O)c3cccc4cccnc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H20 compound treatment 0.11 -0.146 -4.57 0.273 0.0138 0.5 -2.874 -0.6258 1240640 ChemDiv3_010734 CC(=O)N(C1CS(=O)(=O)C=C1)c2ccc(C)c(C)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H21 compound treatment 0.253 -0.00279 -0.09 0.272 0.0127 0.46 0.2666 0.5644 3122403 ChemDiv3_010735 Cc1nnc2ccc(NCCC3=CCCCC3)nn12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H22 compound treatment 0.265 0.00921 0.29 0.262 0.00275 0.1 0.2748 0.8999 3122404 ChemDiv3_010736 CCOC(=O)N1CCC(CC1)NC(=O)Cn2ncc3COc4ccc(C)cc4-c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H23 mock treatment 0.261 0.00521 0.16 0.266 0.00675 0.25 0.2892 0.9803 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 H24 positive control -0.001 -0.257 -8.04 0.008 -0.251 -9.15 -12.1547 -0.9979 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I01 compound treatment 0.22 -0.0358 -1.12 0.226 -0.0333 -1.21 -1.6485 -0.9993 3032203 ChemDiv3_010737 Cc1ccc(/C=C\2/Sc3ccc(cc3NC2=O)C(=O)NCCN4CCOCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I02 compound treatment 0.241 -0.0148 -0.46 0.19 -0.0693 -2.52 -2.1104 -0.8232 3122405 ChemDiv3_010738 O=C(NCCc1ccsc1)c2cc3COc4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I03 compound treatment 0.276 0.0202 0.63 0.276 0.0168 0.61 0.8788 0.9998 3032206 ChemDiv3_010739 COC(CNC(=O)Cn1ncc2ccsc2c1=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I04 compound treatment 0.269 0.0132 0.41 0.268 0.00875 0.32 0.5179 0.9917 3122406 ChemDiv3_010740 Fc1cccc(c1)C(=O)N2CCN(CC2)c3ccc4nncn4n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I05 compound treatment 0.219 -0.0368 -1.15 0.266 0.00675 0.25 -0.6407 -0.544 3122407 ChemDiv3_010741 O=C(CSc1nc2CCCc2c(=O)[nH]1)N3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I06 compound treatment 0.246 -0.00979 -0.31 0.246 -0.0133 -0.48 -0.5578 -0.976 3122408 ChemDiv3_010742 COc1ccc(cc1OC)C2CC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)c4ccccc4S2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I07 compound treatment 0.031 -0.225 -7.04 0.046 -0.213 -7.76 -10.4677 -0.9988 3032214 ChemDiv3_010743 CC(NC(=O)Cn1sc2nc(C)cc(C)c2c1=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I08 compound treatment 0.238 -0.0178 -0.56 0.163 -0.0963 -3.5 -2.8719 -0.8093 3032216 ChemDiv3_010744 CCn1ncc(C2=NOC(C2)C(=O)NCc3ccc(Cl)cc3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I09 compound treatment 0.228 -0.0278 -0.87 0.231 -0.0283 -1.03 -1.3426 -0.9965 3122409 ChemDiv3_010745 COc1ccc(NC(=O)c2cc3sccc3n2Cc4ccc(F)cc4)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I10 compound treatment 0.269 0.0132 0.41 0.252 -0.00725 -0.26 0.1059 0.2158 3032282 ChemDiv3_010746 Cc1ccc(cc1)S(=O)(=O)c2nnn3c2nc(N4CCCC4)c5ccccc53 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I11 compound treatment 0.249 -0.00679 -0.21 0.269 0.00975 0.36 0.1008 0.2436 3122410 ChemDiv3_010747 CCn1c(cc2sccc12)C(=O)NC(C)CCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I12 compound treatment 0.271 0.0152 0.48 0.27 0.0107 0.39 0.6137 0.9952 3032287 ChemDiv3_010748 O=C(NCc1cccs1)c2cnc3ccccn3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I13 compound treatment 0.139 -0.117 -3.66 0.269 0.00975 0.36 -2.3348 -0.6355 3122411 ChemDiv3_010749 CC1CCc2nc3ccc(cc3c(C(=O)O)c2C1)S(=O)(=O)N4CCC(CC4)C(=O)N5CCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I14 compound treatment 0.237 -0.0188 -0.59 0.244 -0.0153 -0.56 -0.8086 -0.9996 3032289 ChemDiv3_010750 CCOC(=O)c1c(C)c(c2ccccc2)n(CC(=O)N(CC)CC)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I15 compound treatment 0.26 0.00421 0.13 0.274 0.0147 0.54 0.4731 0.8554 3122412 ChemDiv3_010751 ON1N(C(=O)Nc2ccccc12)c3cc(no3)c4ccccc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I16 compound treatment 0.274 0.0182 0.57 0.273 0.0138 0.5 0.7573 0.9979 3032293 ChemDiv3_010752 CCOC(=O)c1c(C)c(C(=O)Nc2ccc(cc2)C(C)C)c(C)n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I17 compound treatment 0.222 -0.0338 -1.06 0.256 -0.00325 -0.12 -0.8318 -0.7813 3122413 ChemDiv3_010753 CCN(C(=O)c1cc2COc3cccc(C)c3-c2s1)c4ccccc4CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I18 compound treatment 0.261 0.00521 0.16 0.25 -0.00925 -0.34 -0.1227 -0.3278 3122414 ChemDiv3_010754 CCC(Sc1nc2ncccc2c(=O)n1Cc3ccccc3)C(=O)NCc4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I19 compound treatment 0.187 -0.0688 -2.15 0.171 -0.0882 -3.21 -3.7952 -0.9811 3032296 ChemDiv3_010755 CN(CCNC(=O)c1cc2COc3cccc(C)c3-c2s1)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I20 compound treatment 0.245 -0.0108 -0.34 0.272 0.0127 0.46 0.0895 0.1558 3122415 ChemDiv3_010756 CC1CCN(CC1)C(=O)CSc2ncnc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I21 compound treatment 0.246 -0.00979 -0.31 0.266 0.00675 0.25 -0.0429 -0.1092 3032298 ChemDiv3_010757 CN(C(=O)c1cc2COc3ccccc3-c2s1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I22 compound treatment 0.263 0.00721 0.23 0.253 -0.00625 -0.23 -0.0012 -0.0037 3122416 ChemDiv3_010758 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NC3CCCC3)NCc4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I23 mock treatment 0.259 0.00321 0.1 0.266 0.00675 0.25 0.245 0.9223 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 I24 positive control 0.001 -0.255 -7.98 0.006 -0.253 -9.22 -12.1619 -0.9974 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J01 compound treatment 0.248 -0.00779 -0.24 0.159 -0.1 -3.65 -2.7535 -0.7527 3122417 ChemDiv3_010759 Cc1noc(/C=C/c2cccs2)c1S(=O)(=O)N3CCCC(C3)C(=O)NCC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J02 compound treatment 0.278 0.0222 0.7 0.27 0.0107 0.39 0.7686 0.963 3032386 ChemDiv3_010760 CCC(Sc1ccc2nnc(c3ccccc3)n2n1)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J03 compound treatment 0.212 -0.0438 -1.37 0.252 -0.00725 -0.26 -1.1562 -0.828 3032445 ChemDiv3_010761 CN(C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)c4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J04 compound treatment 0.232 -0.0238 -0.74 0.269 0.00975 0.36 -0.2756 -0.3341 3122418 ChemDiv3_010762 COc1ccc(cc1)c2nnc3ccc(SCC(=O)N4CCCCC4)nn23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J05 compound treatment 0.261 0.00521 0.16 0.254 -0.00525 -0.19 -0.0197 -0.0784 3122419 ChemDiv3_010763 COc1ccc(CCNC(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J06 compound treatment 0.233 -0.0228 -0.71 0.267 0.00775 0.28 -0.305 -0.3975 3032453 ChemDiv3_010764 Cc1ccc(cc1)c2sc(=S)n3c2n(Cc4ccc(C#N)cc4)c(=O)c5ccccc53 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J07 compound treatment 0.234 -0.0218 -0.68 0.207 -0.0522 -1.9 -1.8277 -0.9043 3122420 ChemDiv3_010765 CC(CNc1nc2ccccc2n3cnnc13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J08 compound treatment 0.253 -0.00279 -0.09 0.256 -0.00325 -0.12 -0.1454 -0.9887 3032457 ChemDiv3_010766 CCn1c(C(=O)O)c(CNCCc2ccccc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J09 compound treatment 0.21 -0.0458 -1.43 0.206 -0.0532 -1.94 -2.3848 -0.989 3122421 ChemDiv3_010767 Cc1ccc2nc(N3CC(=O)N(CCc4ccccc4)C(=O)C3)c5nncn5c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J10 compound treatment 0.276 0.0202 0.63 0.259 -2.5E-4 -0.01 0.4412 0.6969 3122422 ChemDiv3_010768 CC(CCc1ccccc1)NCc2c(C(=O)O)n(C)c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J11 compound treatment 0.247 -0.00879 -0.28 0.252 -0.00725 -0.26 -0.3812 -0.9998 3032461 ChemDiv3_010769 Clc1ccccc1CNC(=O)C(Cc2ccccc2)n3cccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J12 compound treatment 0.233 -0.0228 -0.71 0.248 -0.0113 -0.41 -0.7942 -0.9653 3122423 ChemDiv3_010770 CC1CN(CCN1c2cccc(C)c2)C(=O)c3ccc4nc(c5ccccc5NC(=O)C)c(=O)[nH]c4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J13 compound treatment 0.232 -0.0238 -0.74 0.229 -0.0302 -1.1 -1.3055 -0.9819 3122424 ChemDiv3_010771 COc1cccc(CNC(=O)C(Cc2ccccc2)n3cccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J14 compound treatment 0.252 -0.00379 -0.12 0.257 -0.00225 -0.08 -0.1418 -0.9837 3032526 ChemDiv3_010772 CCC(C)NC(=O)c1csc2CCCCc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J15 compound treatment 0.266 0.0102 0.32 0.28 0.0208 0.76 0.7604 0.9268 3032528 ChemDiv3_010773 Cc1ccc(C)c(NC(=O)Cn2cccc2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J16 compound treatment 0.249 -0.00679 -0.21 0.241 -0.0182 -0.66 -0.6201 -0.8889 3122425 ChemDiv3_010774 CSc1ccc(CCNC(=O)c2csc3CCCCc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J17 compound treatment 0.253 -0.00279 -0.09 0.248 -0.0113 -0.41 -0.3513 -0.8389 3122426 ChemDiv3_010775 CN(C1CCCCC1)C(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J18 compound treatment 0.22 -0.0358 -1.12 0.276 0.0168 0.61 -0.3611 -0.283 3032535 ChemDiv3_010776 CCCC(=O)N(C1CS(=O)(=O)C=C1)c2cccc(Cl)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J19 compound treatment 0.24 -0.0158 -0.49 0.207 -0.0522 -1.9 -1.6948 -0.8622 3122427 ChemDiv3_010777 O=C(C1CCCN1S(=O)(=O)c2cccc3cccnc23)N4CCC(=CC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J20 compound treatment 0.249 -0.00679 -0.21 0.282 0.0227 0.83 0.4355 0.5092 3032538 ChemDiv3_010778 COCC(=O)N(C1CS(=O)(=O)C=C1)c2ccc(OC)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J21 compound treatment 0.264 0.00821 0.26 0.272 0.0127 0.46 0.5102 0.9612 3122428 ChemDiv3_010779 NC(=O)C1CCN(CC1)C(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c5ccccc5n23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J22 compound treatment 0.26 0.00421 0.13 0.253 -0.00625 -0.23 -0.0676 -0.257 3032541 ChemDiv3_010780 CC1CCCCC1NC(=O)Cn2ncc3COc4ccc(C)cc4-c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J23 mock treatment 0.262 0.00621 0.19 0.265 0.00575 0.21 0.2856 0.9993 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 J24 positive control 0.007 -0.249 -7.79 0.002 -0.257 -9.37 -12.132 -0.9958 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K01 compound treatment 0.24 -0.0158 -0.49 0.169 -0.0902 -3.29 -2.6732 -0.8044 3122615 ChemDiv3_010781 Cc1ccc(/C=C\2/Sc3ccc(cc3NC2=O)C(=O)N4CCN(CC4)c5ccccc5F)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K02 compound treatment 0.196 -0.0598 -1.87 0.249 -0.0103 -0.37 -1.5877 -0.8317 3122616 ChemDiv3_010782 Clc1cccc(CNc2ccc3nnc(c4ccccc4)n3n2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K03 compound treatment 0.207 -0.0488 -1.53 0.267 0.00775 0.28 -0.8807 -0.5669 3033001 ChemDiv3_010783 COc1ccc(cc1OC)c2c(C)nn3c(cc(C)nc23)N4CCC(C)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K04 compound treatment 0.262 0.00621 0.19 0.275 0.0158 0.57 0.5431 0.8968 3122617 ChemDiv3_010784 NC(=O)CN1C(=O)CCSc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K05 compound treatment 0.285 0.0292 0.91 0.275 0.0158 0.57 1.0524 0.9747 3122618 ChemDiv3_010785 CCC(Sc1nc2CCCc2c(=O)[nH]1)C(=O)Nc3cccc(OC)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K06 compound treatment 0.187 -0.0688 -2.15 0.214 -0.0452 -1.65 -2.6881 -0.9912 3033008 ChemDiv3_010786 COc1ccc(cc1OC)C2CC(=O)N(CC(=O)Nc3ccc4OCOc4c3)c5ccccc5S2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K07 compound treatment 0.134 -0.122 -3.81 0.126 -0.133 -4.85 -6.1274 -0.9929 3122619 ChemDiv3_010787 Cc1cc(C)c2c(=O)n(CC(=O)NCCc3ccc(Cl)cc3)sc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K08 compound treatment 0.262 0.00621 0.19 0.257 -0.00225 -0.08 0.0797 0.3773 3033015 ChemDiv3_010788 CCn1ncc(C2=NOC(C2)C(=O)NCC(C)C)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K09 compound treatment 0.265 0.00921 0.29 0.257 -0.00225 -0.08 0.1461 0.4871 3033080 ChemDiv3_010789 Cn1c(cc2sccc12)C(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K10 compound treatment 0.276 0.0202 0.63 0.261 0.00175 0.06 0.4926 0.7744 3122620 ChemDiv3_010790 Cc1ccc(cc1)S(=O)(=O)c2nnn3c2nc(NCC4CCCO4)c5ccccc53 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K11 compound treatment 0.227 -0.0288 -0.9 0.245 -0.0143 -0.52 -1.0043 -0.9656 3122621 ChemDiv3_010791 CCn1c(cc2sccc12)C(=O)NCCCN3CCc4ccccc4C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K12 compound treatment 0.177 -0.0788 -2.47 0.26 7.5E-4 0.03 -1.7252 -0.6992 3033087 ChemDiv3_010792 O=C(NCCCc1ccccc1)c2cnc3ccccn3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K13 compound treatment 0.27 0.0142 0.45 0.227 -0.0323 -1.17 -0.5156 -0.4106 3122622 ChemDiv3_010793 CCC(C)NC(=O)C1CCN(CC1)S(=O)(=O)c2ccc3nc4CCCCc4c(C(=O)O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K14 compound treatment 0.245 -0.0108 -0.34 0.267 0.00775 0.28 -0.0393 -0.0893 3033091 ChemDiv3_010794 CCOC(=O)c1cc(c2ccc(C)cc2)n(CC(=O)NC3CCCC3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K15 compound treatment 0.247 -0.00879 -0.28 0.279 0.0198 0.72 0.314 0.4078 3122623 ChemDiv3_010795 COC(=O)c1ccc2O/C(=C\c3ccc(O)cc3)/C(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K16 compound treatment 0.284 0.0282 0.88 0.254 -0.00525 -0.19 0.4896 0.5416 3033094 ChemDiv3_010796 CCOC(=O)c1c(C)c(C(=O)N2CCCCCC2)c(C)n1CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K17 compound treatment 0.242 -0.0138 -0.43 0.24 -0.0193 -0.7 -0.8009 -0.9729 3122624 ChemDiv3_010797 CCCN(C(=O)c1cc2COc3cccc(C)c3-c2s1)c4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K18 compound treatment 0.188 -0.0678 -2.12 0.225 -0.0343 -1.25 -2.3827 -0.9679 3122625 ChemDiv3_010798 CCC(Sc1nc2ncccc2c(=O)n1Cc3ccccc3)C(=O)Nc4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K19 compound treatment 0.207 -0.0488 -1.53 0.175 -0.0843 -3.07 -3.2494 -0.9482 3122626 ChemDiv3_010799 Cc1cc(Br)ccc1NC(=O)c2cc3COc4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K20 compound treatment 0.247 -0.00879 -0.28 0.265 0.00575 0.21 -0.0465 -0.1345 3031974 ChemDiv3_010800 Fc1cccc(NC(=O)CSc2ncnc3ccccc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K21 compound treatment 0.253 -0.00279 -0.09 0.269 0.00975 0.36 0.1893 0.518 3122627 ChemDiv3_010801 CCOC(=O)N1CCC(CC1)NC(=O)c2cc3COc4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K22 compound treatment 0.261 0.00521 0.16 0.248 -0.0113 -0.41 -0.1742 -0.395 3031979 ChemDiv3_010802 Cc1ccc(NC(=O)Cn2c(=O)oc3cc(ccc23)S(=O)(=O)NC4CCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K23 mock treatment 0.265 0.00921 0.29 0.222 -0.0372 -1.36 -0.755 -0.5445 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 K24 positive control 0.002 -0.254 -7.95 0.001 -0.258 -9.4 -12.2685 -0.9965 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L01 compound treatment 0.211 -0.0448 -1.4 0.216 -0.0432 -1.57 -2.1052 -0.9983 3122628 ChemDiv3_010803 O=c1[nH]c2ncccc2c(=O)n1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L02 compound treatment 0.234 -0.0218 -0.68 0.264 0.00475 0.17 -0.3601 -0.5116 3122629 ChemDiv3_010804 COC(=O)c1ccc(CSc2ccc3nnc(c4ccc(Cl)cc4)n3n2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L03 compound treatment 0.168 -0.0878 -2.75 0.202 -0.0573 -2.08 -3.4178 -0.9907 3031984 ChemDiv3_010805 COc1ccc(C)cc1N(C)C(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L04 compound treatment 0.24 -0.0158 -0.49 0.267 0.00775 0.28 -0.15 -0.2635 3122630 ChemDiv3_010806 COc1ccc(cc1)c2nnc3ccc(SCC(=O)N)nn23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L05 compound treatment 0.277 0.0212 0.66 0.268 0.00875 0.32 0.695 0.9434 3122631 ChemDiv3_010807 CC1CCCCN1C(=O)Cn2ncc3COc4ccccc4-c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L06 compound treatment 0.205 -0.0508 -1.59 0.192 -0.0673 -2.45 -2.856 -0.9782 3031988 ChemDiv3_010808 Cc1ccc(NC(=O)CCc2nnc3ccc(NCCCc4ccccc4)nn23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L07 compound treatment 0.221 -0.0348 -1.09 0.243 -0.0163 -0.59 -1.1886 -0.9589 3122632 ChemDiv3_010809 C1Cc2ccccc2N1c3nc4ccccc4n5cnnc35 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L08 compound treatment 0.221 -0.0348 -1.09 0.231 -0.0283 -1.03 -1.4976 -0.9996 3032059 ChemDiv3_010810 OC(=O)c1c(CNCCc2c[nH]c3ccccc23)c4ccccc4n1Cc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L09 compound treatment 0.236 -0.0198 -0.62 0.231 -0.0283 -1.03 -1.1654 -0.9706 3122633 ChemDiv3_010811 CCOC(=O)CNc1nc2ccc(C)cc2n3cnnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L10 compound treatment 0.269 0.0132 0.41 0.256 -0.00325 -0.12 0.2089 0.4854 3122634 ChemDiv3_010812 CC(NCc1c(C(=O)O)n(C)c2ccccc12)C3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L11 compound treatment 0.204 -0.0518 -1.62 0.269 0.00975 0.36 -0.8956 -0.5395 3032067 ChemDiv3_010813 O=C(NC1CCCC1)C(Cc2ccccc2)n3cccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L12 compound treatment 0.228 -0.0278 -0.87 0.196 -0.0633 -2.3 -2.2437 -0.9114 3122635 ChemDiv3_010814 CC(=O)Nc1ccccc1c2nc3ccc(cc3[nH]c2=O)C(=O)N4CCC(Cc5ccccc5)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L13 compound treatment 0.236 -0.0198 -0.62 0.226 -0.0333 -1.21 -1.2942 -0.9516 3032069 ChemDiv3_010815 O=C(C(Cc1ccccc1)n2cccc2)N(CCc3ccccc3)Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L14 compound treatment 0.238 -0.0178 -0.56 0.254 -0.00525 -0.19 -0.529 -0.8984 1517684 ChemDiv3_010816 O=C(NC1CCCCCC1)c2csc3CCCCc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L15 compound treatment 0.268 0.0122 0.38 0.279 0.0198 0.72 0.7789 0.9563 3122636 ChemDiv3_010817 COc1ccccc1CNC(=O)Cn2cccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L16 compound treatment 0.256 2.14E-4 0.01 0.229 -0.0302 -1.1 -0.7741 -0.7028 3032074 ChemDiv3_010818 O=C(N1CCc2ccccc12)c3csc4CCCCc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L17 compound treatment 0.193 -0.0628 -1.97 0.268 0.00875 0.32 -1.1649 -0.5849 3122637 ChemDiv3_010819 CC(C)c1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L18 compound treatment 0.255 -7.86E-4 -0.02 0.275 0.0158 0.57 0.3881 0.6761 3122638 ChemDiv3_010820 Cc1ccc(cc1Cl)N(C2CS(=O)(=O)C=C2)C(=O)C3CCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L19 compound treatment 0.259 0.00321 0.1 0.198 -0.0612 -2.23 -1.5058 -0.6745 3032142 ChemDiv3_010821 CSc1cccc(NC(=O)C2CCCN2S(=O)(=O)c3cccc4cccnc34)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L20 compound treatment 0.25 -0.00579 -0.18 0.273 0.0138 0.5 0.2259 0.4243 1654273 ChemDiv3_010822 CCCCC(=O)N(C1CS(=O)(=O)C=C1)c2ccc(OC)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L21 compound treatment 0.254 -0.00179 -0.06 0.26 7.5E-4 0.03 -0.0202 -0.3251 3032146 ChemDiv3_010823 COc1ccc(NC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c5ccccc5n23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L22 compound treatment 0.268 0.0122 0.38 0.265 0.00575 0.21 0.4185 0.9598 3122639 ChemDiv3_010824 CCCCN(Cc1ccco1)C(=O)Cn2ncc3COc4ccc(C)cc4-c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L23 mock treatment 0.262 0.00621 0.19 0.215 -0.0442 -1.61 -1.0017 -0.6172 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 L24 positive control 0.001 -0.255 -7.98 0.002 -0.257 -9.37 -12.2649 -0.9968 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M01 compound treatment 0.194 -0.0618 -1.93 0.238 -0.0213 -0.77 -1.9152 -0.9191 3122640 ChemDiv3_010825 COc1ccc(CCNC(=O)c2ccc3S/C(=C/c4ccc(C)cc4)/C(=O)Nc3c2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M02 compound treatment 0.264 0.00821 0.26 0.267 0.00775 0.28 0.3814 0.9989 3032153 ChemDiv3_010826 CC1CCCC(C)N1CCCNc2ccc3nnc(c4ccccc4)n3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M03 compound treatment 0.217 -0.0388 -1.21 0.275 0.0158 0.57 -0.4533 -0.3375 1675841 ChemDiv3_010827 COc1ccc(cc1)C2SCC(N2C(=O)C)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M04 compound treatment 0.289 0.0332 1.04 0.273 0.0138 0.5 1.0895 0.9438 3122822 ChemDiv3_010828 CCc1ccc(NC(=O)CN2C(=O)CC(C)Sc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M05 compound treatment 0.238 -0.0178 -0.56 0.201 -0.0583 -2.12 -1.8936 -0.8635 3032156 ChemDiv3_010829 CN(C(=O)CSc1nc2CCCc2c(=O)[nH]1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M06 compound treatment 0.266 0.0102 0.32 0.27 0.0107 0.39 0.5029 0.995 3122823 ChemDiv3_010830 COc1ccc(cc1OC)C2CC(=O)N(CC(=O)NC3CCCCC3)c4ccccc4S2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M07 compound treatment 0.081 -0.175 -5.47 0.074 -0.185 -6.75 -8.6397 -0.9946 3032222 ChemDiv3_010831 Cc1cc(C)c2c(=O)n(CC(=O)N3CCCCCC3)sc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M08 compound treatment 0.265 0.00921 0.29 0.255 -0.00425 -0.15 0.0946 0.2889 3122824 ChemDiv3_010832 CCn1ncc(C2=NOC(C2)C(=O)N3CCC(CC3)C(=O)N)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M09 compound treatment 0.256 2.14E-4 0.01 0.259 -2.5E-4 -0.01 -0.0017 -0.1496 3032227 ChemDiv3_010833 Cc1cccc(NC(=O)c2cc3sccc3n2C)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M10 compound treatment 0.255 -7.86E-4 -0.02 0.247 -0.0123 -0.45 -0.3328 -0.745 3122825 ChemDiv3_010834 CC(C)CCNc1nc2c(nnn2c3ccccc13)S(=O)(=O)c4cc(C)ccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M11 compound treatment 0.175 -0.0808 -2.53 0.277 0.0177 0.65 -1.3318 -0.5101 3032233 ChemDiv3_010835 CC1CC(C)CN(C1)C(=O)c2cc3sc(Cl)cc3n2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M12 compound treatment 0.261 0.00521 0.16 0.16 -0.0993 -3.61 -2.4399 -0.6745 3122826 ChemDiv3_010836 O=C(NCCC(c1ccccc1)c2ccccc2)c3cnc4ccccn4c3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M13 compound treatment 0.269 0.0132 0.41 0.257 -0.00225 -0.08 0.2347 0.5563 3122827 ChemDiv3_010837 OC(=O)c1c2CCCCCc2nc3ccc(cc13)S(=O)(=O)N4CCC(CC4)C(=O)NC5CCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M14 compound treatment 0.234 -0.0218 -0.68 0.261 0.00175 0.06 -0.4373 -0.6383 3033519 ChemDiv3_010838 CCOC(=O)c1cc(c2ccc(C)cc2)n(CC(=O)NCC3CCCO3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M15 compound treatment 0.267 0.0112 0.35 0.276 0.0168 0.61 0.6796 0.9656 3033520 ChemDiv3_010839 COC(=O)c1ccc2O/C(=C\c3ccc(OCC=C)cc3)/C(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M16 compound treatment 0.272 0.0162 0.51 0.242 -0.0173 -0.63 -0.0851 -0.1054 3033521 ChemDiv3_010840 CCNC(=O)c1c(C)c(C(=O)OCC)n(CC)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M17 compound treatment 0.162 -0.0938 -2.94 0.254 -0.00525 -0.19 -2.2118 -0.7515 3033522 ChemDiv3_010841 Cc1cccc2OCc3cc(sc3-c12)C(=O)N4CCN(CC4)c5ccc(Cl)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M18 compound treatment 0.231 -0.0248 -0.78 0.252 -0.00725 -0.26 -0.7355 -0.8971 3033523 ChemDiv3_010842 O=c1n(Cc2ccccc2)c(SCc3ccc(C#N)cc3)nc4ncccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M19 compound treatment 0.248 -0.00779 -0.24 0.209 -0.0503 -1.83 -1.4662 -0.7943 3033524 ChemDiv3_010843 CN(Cc1ccccc1)C(=O)c2cc3COc4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M20 compound treatment 0.25 -0.00579 -0.18 0.265 0.00575 0.21 0.0199 0.072 3033525 ChemDiv3_010844 COc1cccc(NC(=O)CSc2ncnc3ccccc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M21 compound treatment 0.221 -0.0348 -1.09 0.217 -0.0423 -1.54 -1.858 -0.9857 3122828 ChemDiv3_010845 CN1CCN(CC1)c2ccccc2NC(=O)c3cc4COc5ccccc5-c4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M22 compound treatment 0.271 0.0152 0.48 0.198 -0.0612 -2.23 -1.2401 -0.5438 3122829 ChemDiv3_010846 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NC3CCCCC3)N4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M23 mock treatment 0.203 -0.0528 -1.65 0.276 0.0168 0.61 -0.7375 -0.4186 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 M24 positive control 0.002 -0.254 -7.95 0.003 -0.256 -9.33 -12.217 -0.9968 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N01 compound treatment 0.143 -0.113 -3.53 0.262 0.00275 0.1 -2.4265 -0.6868 3033526 ChemDiv3_010847 O=c1n(Cc2ccccc2)c(=O)c3cccnc3n1CC#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N02 compound treatment 0.236 -0.0198 -0.62 0.278 0.0187 0.68 0.0447 0.0484 3033527 ChemDiv3_010848 CSc1ccc2nnc(c3ccc(F)cc3)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N03 compound treatment 0.234 -0.0218 -0.68 0.232 -0.0273 -0.99 -1.184 -0.9833 3122830 ChemDiv3_010849 CCN(C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N04 compound treatment 0.275 0.0192 0.6 0.276 0.0168 0.61 0.8567 1.0 3033528 ChemDiv3_010850 COC(=O)CSc1ccc2nnc(c3ccc(OC)cc3)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N05 compound treatment 0.238 -0.0178 -0.56 0.182 -0.0772 -2.81 -2.3828 -0.831 3122831 ChemDiv3_010851 CCc1ccc(NC(=O)Cn2ncc3COc4ccccc4-c32)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N06 compound treatment 0.276 0.0202 0.63 0.272 0.0127 0.46 0.7759 0.9884 3122832 ChemDiv3_010852 Cc1ccc(NC(=O)CCc2nnc3ccc(nn23)N4CCC5(CC4)OCCO5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N07 compound treatment 0.254 -0.00179 -0.06 0.269 0.00975 0.36 0.2115 0.5885 3033529 ChemDiv3_010853 C(Nc1nc2ccccc2n3cnnc13)c4cccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N08 compound treatment 0.255 -7.86E-4 -0.02 0.248 -0.0113 -0.41 -0.307 -0.7482 3122833 ChemDiv3_010854 Cn1c(C(=O)O)c(CNCCC2=CCCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N09 compound treatment 0.25 -0.00579 -0.18 0.242 -0.0173 -0.63 -0.5722 -0.8754 3033530 ChemDiv3_010855 CC1CCCC(C)N1CCNc2nc3ccccc3c4nc(nn24)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N10 compound treatment 0.226 -0.0298 -0.93 0.23 -0.0293 -1.07 -1.4126 -0.9978 3122834 ChemDiv3_010856 OC(=O)c1c(CNCCc2ccc(Cl)cc2)c3ccccc3n1Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N11 compound treatment 0.257 0.00121 0.04 0.236 -0.0233 -0.85 -0.5717 -0.6747 3122835 ChemDiv3_010857 COc1ccc(CCNC(=O)C(Cc2ccccc2)n3cccc3)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N12 compound treatment 0.26 0.00421 0.13 0.244 -0.0153 -0.56 -0.2993 -0.5245 3033531 ChemDiv3_010858 Clc1cc(Cl)cc(NC(=O)CC2Oc3ccccc3NC2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N13 compound treatment 0.247 -0.00879 -0.28 0.249 -0.0103 -0.37 -0.4584 -0.9887 3122836 ChemDiv3_010859 Cc1ccc2nc(NC(=O)C(Cc3ccccc3)n4cccc4)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N14 compound treatment 0.25 -0.00579 -0.18 0.271 0.0118 0.43 0.1744 0.3754 3033532 ChemDiv3_010860 COC(CNC(=O)c1csc2CCCCc12)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N15 compound treatment 0.275 0.0192 0.6 0.24 -0.0193 -0.7 -0.0702 -0.076 3122837 ChemDiv3_010861 CC(C)c1ccc(NC(=O)Cn2cccc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N16 compound treatment 0.24 -0.0158 -0.49 0.261 0.00175 0.06 -0.3045 -0.6109 3033533 ChemDiv3_010862 O=C(NCCc1ccccc1)c2csc3CCCCCc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N17 compound treatment 0.256 2.14E-4 0.01 0.277 0.0177 0.65 0.4618 0.7144 3122838 ChemDiv3_010863 Cc1ccc(CCNC(=O)C2(CCCCC2)NS(=O)(=O)c3cccc4cccnc34)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N18 compound treatment 0.272 0.0162 0.51 0.277 0.0177 0.65 0.816 0.9929 3122839 ChemDiv3_010864 Cc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)c3cc4ccccc4oc3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N19 compound treatment 0.27 0.0142 0.45 0.205 -0.0543 -1.98 -1.082 -0.5344 3033534 ChemDiv3_010865 CN(CC(=O)Nc1cccnc1)S(=O)(=O)c2cccc3cccnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N20 compound treatment 0.254 -0.00179 -0.06 0.279 0.0198 0.72 0.469 0.6502 3122840 ChemDiv3_010866 COc1ccc(N(C2CS(=O)(=O)C=C2)C(=O)c3cc(C)cc(C)c3)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N21 compound treatment 0.268 0.0122 0.38 0.282 0.0227 0.83 0.8562 0.9384 3033535 ChemDiv3_010867 CC(C)NC(=O)CCc1nnc2n(Cc3ccccc3)c(=O)c4ccccc4n12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N22 compound treatment 0.201 -0.0548 -1.72 0.149 -0.11 -4.01 -4.0517 -0.9281 3122841 ChemDiv3_010868 Cc1cccc(c1)n2c(SCC(=O)NCc3ccccc3)nc4c5ccccc5oc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N23 mock treatment 0.172 -0.0838 -2.62 0.273 0.0138 0.5 -1.5012 -0.562 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 N24 positive control 0.006 -0.25 -7.82 0.004 -0.255 -9.29 -12.1027 -0.9963 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O01 compound treatment 0.252 -0.00379 -0.12 0.268 0.00875 0.32 0.1415 0.4161 3122842 ChemDiv3_010869 CCOc1ccc(CCNC(=O)C2CC(=O)OC2c3ccc(OC)c(OC)c3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O02 compound treatment 0.244 -0.0118 -0.37 0.282 0.0227 0.83 0.3248 0.3581 3033536 ChemDiv3_010870 COc1cc(CCNc2ccc3nnc(c4ccccc4)n3n2)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O03 compound treatment 0.247 -0.00879 -0.28 0.247 -0.0123 -0.45 -0.5099 -0.973 3122843 ChemDiv3_010871 CCc1cccc(NC(=O)CSc2nc3CCCCc3c(=O)[nH]2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O04 compound treatment 0.21 -0.0458 -1.43 0.23 -0.0293 -1.07 -1.7669 -0.9893 3033537 ChemDiv3_010872 NC(=O)CN1C(=O)CC(Sc2ccccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O05 compound treatment 0.279 0.0232 0.73 0.271 0.0118 0.43 0.8165 0.9681 3122844 ChemDiv3_010873 O=c1cc(CSc2nc3CCCc3c(=O)[nH]2)nc4ccccn14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O06 compound treatment 0.271 0.0152 0.48 0.278 0.0187 0.68 0.8196 0.9845 3122845 ChemDiv3_010874 COc1cc(cc(OC)c1OC)C2CC(=O)N(CC(=O)NCC3CCCO3)c4ccccc4S2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O07 compound treatment 0.239 -0.0168 -0.53 0.225 -0.0343 -1.25 -1.2535 -0.9262 3033538 ChemDiv3_010875 Cc1ccc(Cn2c(cc3sccc23)C(=O)NCc4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O08 compound treatment 0.273 0.0172 0.54 0.268 0.00875 0.32 0.6064 0.9685 3122846 ChemDiv3_010876 CCc1ccc(NC(=O)C2CC(=NO2)c3cn(CC)nc3C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O09 compound treatment 0.276 0.0202 0.63 0.272 0.0127 0.46 0.7759 0.9884 3033539 ChemDiv3_010877 Cn1c(cc2sccc12)C(=O)NCCCN3CCCC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O10 compound treatment 0.254 -0.00179 -0.06 0.266 0.00675 0.25 0.1343 0.5326 3122847 ChemDiv3_010878 Cc1ccc(CNc2nc3c(nnn3c4ccccc24)S(=O)(=O)c5cc(C)ccc5C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O11 compound treatment 0.263 0.00721 0.23 0.246 -0.0133 -0.48 -0.1814 -0.3405 3033540 ChemDiv3_010879 CNC(=O)c1cc2sc(Cl)cc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O12 compound treatment 0.278 0.0222 0.7 0.265 0.00575 0.21 0.6399 0.8809 3123025 ChemDiv3_010880 CCN(C(=O)c1cnc2ccccn2c1=O)c3ccccc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O13 compound treatment 0.276 0.0202 0.63 0.275 0.0158 0.57 0.8531 0.9988 3033541 ChemDiv3_010881 Cc1ccnc(NS(=O)(=O)c2ccc(cc2)N3N(O)c4ccccc4NC3=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O14 compound treatment 0.232 -0.0238 -0.74 0.246 -0.0133 -0.48 -0.8678 -0.9779 3123026 ChemDiv3_010882 CCOC(=O)c1cc(c2ccc(C)cc2)n(CC(=O)NCC3COc4ccccc4O3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O15 compound treatment 0.293 0.0372 1.17 0.241 -0.0182 -0.66 0.3541 0.264 3033542 ChemDiv3_010883 COC(=O)c1ccc2O/C(=C\c3ccc(C)o3)/C(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O16 compound treatment 0.18 -0.0758 -2.37 0.29 0.0308 1.12 -0.8863 -0.3378 3123027 ChemDiv3_010884 COc1ccc(NC(=O)c2cccn(OCc3ccccc3)c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O17 compound treatment 0.228 -0.0278 -0.87 0.257 -0.00225 -0.08 -0.6732 -0.7703 3123028 ChemDiv3_010885 Cc1cccc2OCc3cc(sc3-c12)C(=O)NCCN4CCN(CC4)c5cccc(Cl)c5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O18 compound treatment 0.266 0.0102 0.32 0.275 0.0158 0.57 0.6317 0.962 3033543 ChemDiv3_010886 Cc1ccc(Cn2c(SCC(=O)c3ccc(Br)cc3)nc4ncccc4c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O19 compound treatment 0.266 0.0102 0.32 0.209 -0.0503 -1.83 -1.0676 -0.5748 3123029 ChemDiv3_010887 O=C(N1CCCC1)c2cc3COc4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O20 compound treatment 0.255 -7.86E-4 -0.02 0.278 0.0187 0.68 0.4654 0.6812 3033544 ChemDiv3_010888 O=C(CSc1ncnc2ccccc12)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O21 compound treatment 0.26 0.00421 0.13 0.254 -0.00525 -0.19 -0.0419 -0.1802 3123030 ChemDiv3_010889 CC1CCCC(C)N1C(=O)c2cc3COc4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O22 compound treatment 0.194 -0.0618 -1.93 0.219 -0.0403 -1.47 -2.4044 -0.9906 3123031 ChemDiv3_010890 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCc3ccccc3)NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O23 mock treatment 0.265 0.00921 0.29 0.272 0.0127 0.46 0.5323 0.9738 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 O24 positive control 0.004 -0.252 -7.88 0.003 -0.256 -9.33 -12.1727 -0.9965 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P01 compound treatment 0.255 -7.86E-4 -0.02 0.27 0.0107 0.39 0.2594 0.6614 3033545 ChemDiv3_010891 NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c3cccnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P02 compound treatment 0.275 0.0192 0.6 0.286 0.0267 0.97 1.1142 0.9732 3033546 ChemDiv3_010892 OC(=O)CSc1ccc2nnc(c3ccc(F)cc3)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P03 compound treatment 0.274 0.0182 0.57 0.269 0.00975 0.36 0.6543 0.974 3123032 ChemDiv3_010893 Cc1ccc2[nH]c(=O)c3cc(sc3c2c1)C(=O)NCCN4CCN(CC4)c5ccccc5F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P04 compound treatment 0.218 -0.0378 -1.18 0.195 -0.0643 -2.34 -2.4909 -0.9501 3123033 ChemDiv3_010894 CCOc1ccc(cc1)c2nnc3ccc(SCc4ccc(o4)C(=O)OC)nn23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P05 compound treatment 0.264 0.00821 0.26 0.269 0.00975 0.36 0.4329 0.9875 3033547 ChemDiv3_010895 O=C(Cn1ncc2COc3ccccc3-c21)NCc4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P06 compound treatment 0.27 0.0142 0.45 0.271 0.0118 0.43 0.6173 0.9998 3123034 ChemDiv3_010896 Cc1ccc(NC(=O)CCc2nnc3ccc(nn23)N4CCN(CC4)C5CCCCC5)cc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P07 compound treatment 0.263 0.00721 0.23 0.278 0.0187 0.68 0.6425 0.8934 3033548 ChemDiv3_010897 CC1CCCCN1c2nc3ccccc3n4cnnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P08 compound treatment 0.264 0.00821 0.26 0.256 -0.00325 -0.12 0.0982 0.3468 3123035 ChemDiv3_010898 OC(=O)c1[nH]c2ccccc2c1CNC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P09 compound treatment 0.255 -7.86E-4 -0.02 0.254 -0.00525 -0.19 -0.1526 -0.7916 3123036 ChemDiv3_010899 C(CNc1nc2ccccc2c3nc(nn13)c4cccnc4)CN5CCCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P10 compound treatment 0.273 0.0172 0.54 0.267 0.00775 0.28 0.5807 0.9544 3033549 ChemDiv3_010900 CC(C)CCNCc1c(C(=O)O)n(Cc2ccccc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P11 compound treatment 0.228 -0.0278 -0.87 0.237 -0.0222 -0.81 -1.1881 -0.9994 3123037 ChemDiv3_010901 CCc1ccc(NC(=O)C(Cc2ccccc2)n3cccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P12 compound treatment 0.262 0.00621 0.19 0.253 -0.00625 -0.23 -0.0233 -0.0779 3033550 ChemDiv3_010902 COc1ccc(CNC(=O)CC2Oc3ccccc3NC2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P13 compound treatment 0.249 -0.00679 -0.21 0.252 -0.00725 -0.26 -0.3369 -0.9942 3123038 ChemDiv3_010903 CN1CCN(CC1)c2ccccc2NC(=O)C(Cc3ccccc3)n4cccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P14 compound treatment 0.248 -0.00779 -0.24 0.269 0.00975 0.36 0.0786 0.1826 3033551 ChemDiv3_010904 CC(C)CCNC(=O)c1csc2CCCCc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P15 compound treatment 0.274 0.0182 0.57 0.259 -2.5E-4 -0.01 0.3969 0.6957 3123039 ChemDiv3_010905 CCc1cccc(NC(=O)Cn2cccc2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P16 compound treatment 0.26 0.00421 0.13 0.264 0.00475 0.17 0.2156 0.9911 3123040 ChemDiv3_010906 CCN1CCCC1CNC(=O)c2csc3CCCCCc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P17 compound treatment 0.232 -0.0238 -0.74 0.255 -0.00425 -0.15 -0.6361 -0.8362 3033552 ChemDiv3_010907 Cc1ccc(NC(=O)C2(CCCCC2)NS(=O)(=O)c3cccc4cccnc34)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P18 compound treatment 0.275 0.0192 0.6 0.277 0.0177 0.65 0.8825 0.9994 3123041 ChemDiv3_010908 O=C(Cc1cccs1)N(C2CS(=O)(=O)C=C2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P19 compound treatment 0.272 0.0162 0.51 0.208 -0.0512 -1.87 -0.9605 -0.4967 3123042 ChemDiv3_010909 CN(CC(=O)N1CCc2ccccc12)S(=O)(=O)c3cccc4cccnc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P20 compound treatment 0.257 0.00121 0.04 0.279 0.0198 0.72 0.5354 0.7435 3033553 ChemDiv3_010910 CCC(=O)N(C1CS(=O)(=O)C=C1)c2ccc(OC)cc2OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P21 compound treatment 0.262 0.00621 0.19 0.213 -0.0462 -1.68 -1.0532 -0.6213 3123043 ChemDiv3_010911 Cc1cccc(CCNC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c5ccccc5n23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P22 compound treatment 0.172 -0.0838 -2.62 0.21 -0.0493 -1.79 -3.1232 -0.9828 3033554 ChemDiv3_010912 COc1cccc(c1)n2c(SCC(=O)Nc3ccccc3)nc4c5ccccc5oc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P23 mock treatment 0.263 0.00721 0.23 0.264 0.00475 0.17 0.282 0.9913 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2031 P24 positive control 0.001 -0.255 -7.98 0.004 -0.255 -9.29 -12.2134 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A01 compound treatment 0.254 -0.0159 -0.5 0.068 -0.186 -6.76 -5.1348 -0.7572 3123044 ChemDiv3_010913 Cc1ccc(NC(=O)CSc2nc3c4ccccc4oc3c(=O)n2Cc5ccc(F)cc5)c(C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A02 compound treatment 0.243 -0.0269 -0.84 0.04 -0.214 -7.78 -6.0993 -0.7792 3033555 ChemDiv3_010914 CCOC(=O)c1oc2ccc3OC(C)(C)CC(=O)c3c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A03 compound treatment 0.234 -0.0359 -1.13 0.032 -0.222 -8.07 -6.5046 -0.7979 3033768 ChemDiv3_010915 CCc1ccc(cc1)C(=O)c2cnc3cc4OCOc4cc3c2N5CCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A04 compound treatment 0.2 -0.0699 -2.19 0.181 -0.0727 -2.65 -3.4211 -0.9955 3033769 ChemDiv3_010916 O=C(N1CCC(Cc2ccccc2)CC1)c3ccc4Sc5ccccc5C(=O)Nc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A05 compound treatment 0.255 -0.0149 -0.47 0.227 -0.0267 -0.97 -1.019 -0.9436 3033771 ChemDiv3_010917 COc1ccc(cc1)S(=O)(=O)c2c(cnc3cc(OC)c(OC)cc23)C(=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A06 compound treatment 0.253 -0.0169 -0.53 0.237 -0.0167 -0.61 -0.8058 -0.9976 3033773 ChemDiv3_010918 Cc1cc2n(Cc3ccc(Cl)cc3)c(cc2o1)C(=O)NCc4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A07 compound treatment 0.265 -0.00493 -0.15 0.234 -0.0197 -0.72 -0.6173 -0.8399 3033775 ChemDiv3_010919 COC(=O)c1cc2oc(C)cc2n1CC(=O)N3CC(C)CC(C)C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A08 compound treatment 0.261 -0.00893 -0.28 0.208 -0.0457 -1.67 -1.3753 -0.8145 3033776 ChemDiv3_010920 O=C(Cn1ncc2ccccc12)NCc3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A09 compound treatment 0.256 -0.0139 -0.44 0.238 -0.0157 -0.57 -0.7136 -0.991 3123045 ChemDiv3_010921 COC(=O)c1cc2sc(Cl)cc2n1CC(=O)Nc3ccc(C)c(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A10 compound treatment 0.248 -0.0219 -0.69 0.244 -0.00973 -0.35 -0.7363 -0.9526 3033778 ChemDiv3_010922 CC(CCc1ccco1)NC(=O)Cn2ncc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A11 compound treatment 0.258 -0.0119 -0.37 0.241 -0.0127 -0.46 -0.5921 -0.9943 3123046 ChemDiv3_010923 CCn1c(cc2sccc12)C(=O)N3CCCC(C3)C(=O)NC(C)c4ccc5OCCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A12 compound treatment 0.227 -0.0429 -1.34 0.227 -0.0267 -0.97 -1.6389 -0.9874 3033780 ChemDiv3_010924 COC(=O)c1cc2sccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A13 compound treatment 0.257 -0.0129 -0.4 0.255 0.00127 0.05 -0.2538 -0.6226 3123047 ChemDiv3_010925 CC(C)CCNC(=O)C1CCN(CC1)C(=O)c2cc3sccc3n2Cc4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A14 compound treatment 0.182 -0.0879 -2.75 0.233 -0.0207 -0.75 -2.4808 -0.8689 3033782 ChemDiv3_010926 CCc1ccc(NC(=O)Cn2c(cc3oc4ccccc4c23)C(=O)OC)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A15 compound treatment 0.288 0.0181 0.57 0.247 -0.00673 -0.25 0.2267 0.3676 3123048 ChemDiv3_010927 CCCNC(=O)c1ccc(CSc2nc3cnccc3[nH]2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A16 compound treatment 0.239 -0.0309 -0.97 0.228 -0.0257 -0.94 -1.3475 -0.9999 3123049 ChemDiv3_010928 CCC(C(=O)NCc1cc(Br)ccc1OC)n2nc(C)n3c4ccoc4cc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A17 compound treatment 0.263 -0.00693 -0.22 0.246 -0.00773 -0.28 -0.3526 -0.9917 3033784 ChemDiv3_010929 O=C(NCc1cccnc1)C2=CCN(CC2)S(=O)(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A18 compound treatment 0.256 -0.0139 -0.44 0.25 -0.00373 -0.14 -0.4046 -0.8854 3123050 ChemDiv3_010930 CN(Cc1ccccc1)c2nnc(NC(=O)c3cc(on3)c4ccc(Br)cc4)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A19 compound treatment 0.264 -0.00593 -0.19 0.255 0.00127 0.05 -0.0988 -0.5159 3033786 ChemDiv3_010931 CCc1nn(CC(=O)N2CCC(CC2)C(=O)N)c(=O)c3cc4sccc4n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A20 compound treatment 0.22 -0.0499 -1.56 0.269 0.0153 0.56 -0.7126 -0.4294 3123051 ChemDiv3_010932 Cc1c(oc2ccc3OC(C)(C)CC(=O)c3c12)C(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A21 compound treatment 0.281 0.0111 0.35 0.259 0.00527 0.19 0.3806 0.9611 3033788 ChemDiv3_010933 CCCNC(=O)Cn1ncn2c3cc(CC)sc3cc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A22 compound treatment 0.171 -0.0989 -3.1 0.26 0.00627 0.23 -2.0292 -0.6533 3123230 ChemDiv3_010934 COc1ccc(CNC(=O)C2CSC(=O)C2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A23 mock treatment 0.09 -0.18 -5.63 0.258 0.00427 0.16 -3.8742 -0.6873 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 A24 positive control 0.002 -0.268 -8.39 0.0 -0.254 -9.24 -12.4654 -0.9988 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B01 compound treatment 0.249 -0.0209 -0.66 0.185 -0.0687 -2.5 -2.2332 -0.8632 3123231 ChemDiv3_010935 O=C(Cn1c(cc2ccccc12)c3cccs3)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B02 compound treatment 0.22 -0.0499 -1.56 0.165 -0.0887 -3.23 -3.3902 -0.9445 3033790 ChemDiv3_010936 CCc1ccc(NC(=O)Cn2cnc3n(ncc3c2=O)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B03 compound treatment 0.265 -0.00493 -0.15 0.225 -0.0287 -1.05 -0.849 -0.8028 1116319 ChemDiv3_010937 OC(=O)C1CSC(N1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B04 compound treatment 0.26 -0.00993 -0.31 0.279 0.0253 0.92 0.4306 0.4434 3123232 ChemDiv3_010938 COc1ccccc1NC(=O)Cn2cnc3n(ncc3c2=O)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B05 compound treatment 0.253 -0.0169 -0.53 0.231 -0.0227 -0.83 -0.9603 -0.9768 3123233 ChemDiv3_010939 CCOc1cc2sc(nc2cc1Br)N3CCC(CC3)C(=O)N(C)Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B06 compound treatment 0.265 -0.00493 -0.15 0.264 0.0103 0.37 0.1551 0.3834 3033793 ChemDiv3_010940 O=C(Nc1ccc2nc3CCCCn3c(=O)c2c1)c4ccccn4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B07 compound treatment 0.258 -0.0119 -0.37 0.249 -0.00473 -0.17 -0.3861 -0.9383 3123234 ChemDiv3_010941 CCOC(=O)N1CCC(CC1)NC(=O)c2ccc3c(c2)sc4nc(cn43)c5ccc(OC)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B08 compound treatment 0.242 -0.0279 -0.87 0.247 -0.00673 -0.25 -0.7919 -0.8717 3033795 ChemDiv3_010942 Clc1ccc(OCC(=O)Nc2ccc3nc4CCCCCn4c(=O)c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B09 compound treatment 0.262 -0.00793 -0.25 0.259 0.00527 0.19 -0.0401 -0.1277 3033829 ChemDiv3_010943 N/C(=N/O)/c1ccccc1N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B10 compound treatment 0.251 -0.0189 -0.59 0.247 -0.00673 -0.25 -0.5926 -0.9237 3033831 ChemDiv3_010944 CCNc1sc(nc1S(=O)(=O)c2ccc(Cl)cc2)S(=O)(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B11 compound treatment 0.255 -0.0149 -0.47 0.254 2.67E-4 0.01 -0.3238 -0.6923 3033833 ChemDiv3_010945 FC(F)(F)c1cccc(NC(=O)NC2CN(Cc3ccccc3)C(=O)C2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B12 compound treatment 0.246 -0.0239 -0.75 0.247 -0.00673 -0.25 -0.7033 -0.8919 3033834 ChemDiv3_010946 O=C(NC1CCCCCC1)c2ccc3c(=O)n4CCCCCc4nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B13 compound treatment 0.263 -0.00693 -0.22 0.262 0.00827 0.3 0.0593 0.1598 3033835 ChemDiv3_010947 CCc1cccc(NC(=O)CCCN2C(=O)COc3ccc(C)cc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B14 compound treatment 0.19 -0.0799 -2.5 0.198 -0.0557 -2.03 -3.2048 -0.9946 3033837 ChemDiv3_010948 O=C(NCCC1=CCCCC1)c2cc3CSc4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B15 compound treatment 0.254 -0.0159 -0.5 0.224 -0.0297 -1.08 -1.1183 -0.9381 3033838 ChemDiv3_010949 COC(=O)c1ccc(c2ccco2)n1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B16 compound treatment 0.244 -0.0259 -0.81 0.232 -0.0217 -0.79 -1.1338 -0.9999 3123235 ChemDiv3_010950 CN(CC(=O)Nc1ccc(NC(=O)C)cc1)S(=O)(=O)c2ccc3nc(C)sc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B17 compound treatment 0.26 -0.00993 -0.31 0.248 -0.00573 -0.21 -0.3676 -0.9812 3033841 ChemDiv3_010951 COC(CNC(=O)Cn1nc(c2ccccc2)c3cc(Cl)ccc13)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B18 compound treatment 0.253 -0.0169 -0.53 0.248 -0.00573 -0.21 -0.5226 -0.917 3123236 ChemDiv3_010952 COc1ccc(OC)c(CCNC(=O)Cn2cccc2C(=O)c3ccccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B19 compound treatment 0.279 0.00907 0.28 0.264 0.0103 0.37 0.4651 0.9908 3033842 ChemDiv3_010953 O=C(N1CCOc2ccccc12)n3ccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B20 compound treatment 0.227 -0.0429 -1.34 0.262 0.00827 0.3 -0.7378 -0.5355 3123237 ChemDiv3_010954 CCCNC(=O)c1ccc2nc(sc2c1)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B21 compound treatment 0.165 -0.105 -3.29 0.269 0.0153 0.56 -1.9304 -0.5793 3033845 ChemDiv3_010955 OC(=O)C1CCN(CC1)C(=O)N2CCOc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B22 compound treatment 0.212 -0.0579 -1.81 0.241 -0.0127 -0.46 -1.6106 -0.8602 3123238 ChemDiv3_010956 CCc1cccc(NC(=O)c2sc(nc2C)n3cccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B23 mock treatment 0.213 -0.0569 -1.78 0.252 -0.00173 -0.06 -1.3053 -0.7317 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 B24 positive control 0.0 -0.27 -8.45 -0.001 -0.255 -9.28 -12.5355 -0.9989 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C01 compound treatment 0.24 -0.0299 -0.94 0.249 -0.00473 -0.17 -0.7847 -0.8233 3123239 ChemDiv3_010957 COc1ccccc1NC(=O)CSc2nc3c4ccccc4oc3c(=O)n2Cc5ccc(F)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C02 compound treatment 0.266 -0.00393 -0.12 0.261 0.00727 0.26 0.1 0.3426 1358704 ChemDiv3_010958 CCOC(=O)Cc1csc(NC(=O)Nc2cccs2)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C03 compound treatment 0.252 -0.0179 -0.56 0.211 -0.0427 -1.56 -1.4973 -0.9052 3123240 ChemDiv3_010959 CC1CCN(CC1)c2c(cnc3ccccc23)S(=O)(=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C04 compound treatment 0.242 -0.0279 -0.87 0.265 0.0113 0.41 -0.3284 -0.3399 3033848 ChemDiv3_010960 CNC(=O)c1ccc2Sc3ccccc3C(=O)Nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C05 compound treatment 0.275 0.00507 0.16 0.244 -0.00973 -0.35 -0.1384 -0.3565 3123241 ChemDiv3_010961 O=C(NCc1ccccc1)c2cc3CS(=O)(=O)Cc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C06 compound treatment 0.268 -0.00193 -0.06 0.267 0.0133 0.48 0.2988 0.6137 3033851 ChemDiv3_010962 CC(CCc1ccccc1)NC(=O)c2c(C)c(C)sc2n3cccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C07 compound treatment 0.276 0.00607 0.19 0.271 0.0173 0.63 0.5789 0.8814 3123242 ChemDiv3_010963 COC(=O)c1cc2oc(C)cc2n1CC(=O)Cc3ccc(OC)cc3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C08 compound treatment 0.241 -0.0289 -0.91 0.245 -0.00873 -0.32 -0.8655 -0.9014 3123243 ChemDiv3_010964 O=C(Cn1ncc2ccccc12)NC3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C09 compound treatment 0.269 -9.33E-4 -0.03 0.27 0.0163 0.59 0.3981 0.6714 3033852 ChemDiv3_010965 CCC(C(=O)NC1CCCCC1)n2c(cc3sc(Cl)cc23)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C10 compound treatment 0.241 -0.0289 -0.91 0.243 -0.0107 -0.39 -0.917 -0.9293 3123244 ChemDiv3_010966 COc1ccc(Br)cc1CNC(=O)c2cc(c3ccccc3)n(C)c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C11 compound treatment 0.227 -0.0429 -1.34 0.25 -0.00373 -0.14 -1.0468 -0.7747 3123245 ChemDiv3_010967 CCn1c(cc2sccc12)C(=O)N3CCCC(C3)C(=O)N4CCN(CC4)c5cccc(C)c5C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C12 compound treatment 0.248 -0.0219 -0.69 0.255 0.00127 0.05 -0.453 -0.6581 3033882 ChemDiv3_010968 COC(=O)c1cc2sc(Cl)cc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C13 compound treatment 0.268 -0.00193 -0.06 0.264 0.0103 0.37 0.2215 0.585 3033883 ChemDiv3_010969 CC1CCCCC1NC(=O)C2CCN(CC2)C(=O)c3cc4sccc4n3Cc5ccc(F)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C14 compound treatment 0.218 -0.0519 -1.63 0.259 0.00527 0.19 -1.0143 -0.6194 3033884 ChemDiv3_010970 COC(=O)c1cc2oc3ccccc3c2n1CC(=O)N4CCCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C15 compound treatment 0.165 -0.105 -3.29 0.249 -0.00473 -0.17 -2.4453 -0.7432 3033886 ChemDiv3_010971 CC1CCN(CC1)C(=O)c2ccc(CSc3nc4cnccc4[nH]3)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C16 compound treatment 0.072 -0.198 -6.2 0.252 -0.00173 -0.06 -4.4273 -0.7143 3033887 ChemDiv3_010972 CCc1nn(CC(=O)OC)c(=O)c2cc3sc(C)cc3n12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C17 compound treatment 0.079 -0.191 -5.98 0.251 -0.00273 -0.1 -4.298 -0.7188 3033889 ChemDiv3_010973 Cc1ccc(C)c(NC(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C18 compound treatment 0.083 -0.187 -5.85 0.265 0.0113 0.41 -3.849 -0.6559 3123246 ChemDiv3_010974 Fc1cccc2sc3c(ncnc3c12)N4CCC(CC4)C(=O)N5CCCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C19 compound treatment 0.078 -0.192 -6.01 0.272 0.0183 0.67 -3.7795 -0.625 3033890 ChemDiv3_010975 CN(Cc1ccccc1)C(=O)CCCn2nc(C)n3c4ccsc4cc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C20 compound treatment 0.178 -0.0919 -2.88 0.247 -0.00673 -0.25 -2.209 -0.7646 3123247 ChemDiv3_010976 O=C(NCc1ccccc1)c2ccc(cc2)N3C(=O)Cn4c(cc5sccc45)C3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C21 compound treatment 0.28 0.0101 0.32 0.207 -0.0467 -1.7 -0.9803 -0.5665 3033892 ChemDiv3_010977 CCc1cc2c(cc3c(=O)n(CC(=O)N4CC(C)CC(C)C4)nc(CC)n23)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C22 compound treatment 0.254 -0.0159 -0.5 0.204 -0.0497 -1.81 -1.6333 -0.8695 3123248 ChemDiv3_010978 CCc1ccc(NCc2cn(nc2c3cccs3)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C23 mock treatment 0.277 0.00707 0.22 0.259 0.00527 0.19 0.2921 0.9975 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 C24 positive control -0.001 -0.271 -8.48 -0.001 -0.255 -9.28 -12.5576 -0.999 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D01 compound treatment 0.247 -0.0229 -0.72 0.255 0.00127 0.05 -0.4752 -0.6603 3123249 ChemDiv3_010979 CC1CC(C)CN(CCCNC(=O)Cn2ncn3c(C)c(C(=O)NC4CCCCC4)c(C)c3c2=O)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D02 compound treatment 0.269 -9.33E-4 -0.03 0.262 0.00827 0.3 0.1922 0.6355 3033894 ChemDiv3_010980 O=c1n(CC#N)cnc2n(ncc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D03 compound treatment 0.25 -0.0199 -0.62 0.213 -0.0407 -1.48 -1.4901 -0.926 3033896 ChemDiv3_010981 COC(=O)Cn1ncn2nc(cc2c1=O)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D04 compound treatment 0.277 0.00707 0.22 0.29 0.0363 1.32 1.0902 0.8142 3123250 ChemDiv3_010982 CC(C)(C)n1ncc2c(=O)n(CC(=O)NC3CCCCC3)cnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D05 compound treatment 0.275 0.00507 0.16 0.25 -0.00373 -0.14 0.0161 0.0769 3033898 ChemDiv3_010983 C/C(=N\O)/c1ccc(O)cc1O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D06 compound treatment 0.278 0.00807 0.25 0.276 0.0223 0.81 0.7519 0.8854 3123251 ChemDiv3_010984 COc1ccc(CC(=O)Nc2ccc3nc4CCCCn4c(=O)c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D07 compound treatment 0.225 -0.0449 -1.41 0.243 -0.0107 -0.39 -1.2713 -0.8706 3123252 ChemDiv3_010985 CCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(c2)sc4nc(cn43)c5ccc(OC)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D08 compound treatment 0.247 -0.0229 -0.72 0.249 -0.00473 -0.17 -0.6297 -0.8526 3033901 ChemDiv3_010986 CN(CC(=O)N1CCC(=CC1)c2ccccc2)S(=O)(=O)c3c[nH]cn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D09 compound treatment 0.258 -0.0119 -0.37 0.26 0.00627 0.23 -0.1029 -0.235 3033902 ChemDiv3_010987 OC(=O)c1csc2CCCCCc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D10 compound treatment 0.25 -0.0199 -0.62 0.246 -0.00773 -0.28 -0.6405 -0.9353 3123253 ChemDiv3_010988 CCN(Cc1ccccc1)c2sc(nc2S(=O)(=O)c3ccc(C)cc3)S(=O)(=O)CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D11 compound treatment 0.26 -0.00993 -0.31 0.167 -0.0867 -3.16 -2.4531 -0.773 3033904 ChemDiv3_010989 Fc1ccc(NC(=O)NC2CN(Cc3ccccc3)C(=O)C2)c(F)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D12 compound treatment 0.247 -0.0229 -0.72 0.216 -0.0377 -1.37 -1.4793 -0.9542 3123254 ChemDiv3_010990 CCN1CCCC1CNC(=O)c2ccc3c(=O)n4CCCCCc4nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D13 compound treatment 0.267 -0.00293 -0.09 0.26 0.00627 0.23 0.0964 0.3919 3033905 ChemDiv3_010991 CC(C)(C)OC(=O)N1CCC(CC1)C(=O)N2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D14 compound treatment 0.185 -0.0849 -2.66 0.25 -0.00373 -0.14 -1.9767 -0.7423 3123255 ChemDiv3_010992 CN(C(=O)c1cc2CSc3ccccc3-c2s1)c4cc(C)ccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D15 compound treatment 0.237 -0.0329 -1.03 0.244 -0.00973 -0.35 -0.9798 -0.8985 3033907 ChemDiv3_010993 COC(=O)c1cnn(c1N)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D16 compound treatment 0.257 -0.0129 -0.4 0.249 -0.00473 -0.17 -0.4082 -0.9275 3123256 ChemDiv3_010994 COC(=O)c1ccc2N3CCCC3C(=O)N(Cc4nc(oc4C)c5cccc(Cl)c5)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D17 compound treatment 0.249 -0.0209 -0.66 0.241 -0.0127 -0.46 -0.7914 -0.9856 3033909 ChemDiv3_010995 Cc1ccc(Cn2c3ccccc3c4cn[nH]c(=O)c24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D18 compound treatment 0.261 -0.00893 -0.28 0.258 0.00427 0.16 -0.0879 -0.2749 3123257 ChemDiv3_010996 O=C(Cn1cccc1C(=O)c2ccccc2)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D19 compound treatment 0.251 -0.0189 -0.59 0.242 -0.0117 -0.43 -0.7213 -0.9871 3033942 ChemDiv3_010997 COC(=O)Cn1ncc2c3ccccc3n(Cc4cc(C)ccc4C)c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D20 compound treatment 0.247 -0.0229 -0.72 0.144 -0.11 -4.0 -3.3331 -0.821 3033944 ChemDiv3_010998 CCNC(=O)c1ccc2nc(sc2c1)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D21 compound treatment 0.273 0.00307 0.1 0.253 -7.33E-4 -0.03 0.049 0.4918 3033945 ChemDiv3_010999 COC(=O)Cn1c(=O)c2cccn2c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D22 compound treatment 0.19 -0.0799 -2.5 0.214 -0.0397 -1.45 -2.7929 -0.9661 3033947 ChemDiv3_011000 Fc1cccc(NC(=O)C2CCN(CC2)c3ncnc4c3sc5cccc(F)c54)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D23 mock treatment 0.272 0.00207 0.06 0.253 -7.33E-4 -0.03 0.0269 0.384 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 D24 positive control -0.001 -0.271 -8.48 0.0 -0.254 -9.24 -12.5319 -0.9991 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E01 compound treatment 0.255 -0.0149 -0.47 0.262 0.00827 0.3 -0.1178 -0.2119 3033948 ChemDiv3_011001 CC(C)n1c(SCC(=O)N)nc2c3ccccc3oc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E02 compound treatment 0.245 -0.0249 -0.78 0.236 -0.0177 -0.65 -1.0087 -0.9955 3033950 ChemDiv3_011002 CC1CCN(Cc2ccc(NC(=O)Nc3cccs3)cc2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E03 compound treatment 0.258 -0.0119 -0.37 0.216 -0.0377 -1.37 -1.2357 -0.8679 3033951 ChemDiv3_011003 O=S(=O)(c1ccccc1)c2cnc3ccccc3c2N4CCC5(CC4)OCCO5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E04 compound treatment 0.211 -0.0589 -1.85 0.212 -0.0417 -1.52 -2.3794 -0.9953 3120200 ChemDiv3_011004 CCC(Cc1ccccc1)NC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E05 compound treatment 0.224 -0.0459 -1.44 0.245 -0.00873 -0.32 -1.2419 -0.8431 3033953 ChemDiv3_011005 O=C(NC1CCCC1)c2cc3CS(=O)(=O)Cc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E06 compound treatment 0.241 -0.0289 -0.91 0.245 -0.00873 -0.32 -0.8655 -0.9014 3120201 ChemDiv3_011006 COc1ccc(NC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E07 compound treatment 0.261 -0.00893 -0.28 0.252 -0.00173 -0.06 -0.2424 -0.8454 3033955 ChemDiv3_011007 COC(=O)c1cc2sccc2n1CC(=O)Nc3ccc(cc3)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E08 compound treatment 0.257 -0.0129 -0.4 0.255 0.00127 0.05 -0.2538 -0.6226 3120202 ChemDiv3_011008 CC(CNC(=O)Cn1ncc2ccccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E09 compound treatment 0.255 -0.0149 -0.47 0.252 -0.00173 -0.06 -0.3753 -0.7953 3120203 ChemDiv3_011009 COC(=O)c1cc2ccsc2n1CC(=O)N3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E10 compound treatment 0.209 -0.0609 -1.91 0.102 -0.152 -5.52 -5.2558 -0.8992 3033957 ChemDiv3_011010 Cc1ccc(CN2C(=O)CSc3ccc(NC(=O)Nc4cccc5ccccc45)cc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E11 compound treatment 0.265 -0.00493 -0.15 0.27 0.0163 0.59 0.3096 0.5058 3120204 ChemDiv3_011011 CCn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E12 compound treatment 0.193 -0.0769 -2.41 0.253 -7.33E-4 -0.03 -1.7223 -0.7149 3033959 ChemDiv3_011012 Cn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E13 compound treatment 0.25 -0.0199 -0.62 0.258 0.00427 0.16 -0.3315 -0.5154 3120205 ChemDiv3_011013 Fc1ccc(Cn2c(cc3sccc23)C(=O)N4CCC(CC4)C(=O)NCCC5=CCCCC5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E14 compound treatment 0.202 -0.0679 -2.13 0.244 -0.00973 -0.35 -1.7548 -0.8137 3120206 ChemDiv3_011014 COC(=O)c1cc2oc3ccccc3c2n1CC(=O)NCCC4=CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E15 compound treatment 0.283 0.0131 0.41 0.244 -0.00973 -0.35 0.0387 0.0715 3033962 ChemDiv3_011015 CC1CC(C)CN(C1)C(=O)c2ccc(CSc3nc4cnccc4[nH]3)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E16 compound treatment 0.243 -0.0269 -0.84 0.237 -0.0167 -0.61 -1.0272 -0.9873 3120207 ChemDiv3_011016 CCc1cc2c(cc3c(=O)[nH]ncn23)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E17 compound treatment 0.267 -0.00293 -0.09 0.251 -0.00273 -0.1 -0.1353 -0.9992 3120208 ChemDiv3_011017 CCc1nnc(NC(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E18 compound treatment 0.213 -0.0569 -1.78 0.211 -0.0427 -1.56 -2.3609 -0.9977 3033965 ChemDiv3_011018 CCc1ccc(NC(=O)c2sccc2n3cccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E19 compound treatment 0.281 0.0111 0.35 0.238 -0.0157 -0.57 -0.16 -0.239 3120209 ChemDiv3_011019 CC(C)NC(=O)CCCn1nc(C)n2c3ccsc3cc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E20 compound treatment 0.244 -0.0259 -0.81 0.257 0.00327 0.12 -0.4901 -0.5972 3033967 ChemDiv3_011020 Cc1cc(=O)nc2c3ccccc3n(CC(=O)N4CCCC4)n12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E21 compound treatment 0.276 0.00607 0.19 0.263 0.00927 0.34 0.3729 0.9631 3034002 ChemDiv3_011021 CCOC(=O)N1CCC(CC1)NC(=O)Cn2nc(CC)n3c4cc(CC)sc4cc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E22 compound treatment 0.253 -0.0169 -0.53 0.229 -0.0247 -0.9 -1.0117 -0.9681 3034004 ChemDiv3_011022 Fc1ccc(NCc2cn(nc2c3cccs3)c4ccccc4)c(F)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E23 mock treatment 0.275 0.00507 0.16 0.252 -0.00173 -0.06 0.0676 0.3957 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 E24 positive control -0.001 -0.271 -8.48 0.001 -0.253 -9.2 -12.5061 -0.9992 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F01 compound treatment 0.245 -0.0249 -0.78 0.257 0.00327 0.12 -0.468 -0.5925 3034005 ChemDiv3_011023 Clc1ccccc1CNC(=O)C2=CSCCO2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F02 compound treatment 0.255 -0.0149 -0.47 0.245 -0.00873 -0.32 -0.5555 -0.9823 3034007 ChemDiv3_011024 Clc1ccc(Cn2cnc3n(ncc3c2=O)c4ccc(Cl)cc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F03 compound treatment 0.231 -0.0389 -1.22 0.196 -0.0577 -2.1 -2.3485 -0.9664 3034009 ChemDiv3_011025 CCc1ccc(CNC(=O)CN2C(=O)CSc3ncccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F04 compound treatment 0.212 -0.0579 -1.81 0.288 0.0343 1.25 -0.4005 -0.1819 3034010 ChemDiv3_011026 CC(C)(C)n1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F05 compound treatment 0.282 0.0121 0.38 0.243 -0.0107 -0.39 -0.0092 -0.0169 3034012 ChemDiv3_011027 OC(=O)c1ccc2nc(sc2c1)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F06 compound treatment 0.259 -0.0109 -0.34 0.254 2.67E-4 0.01 -0.2352 -0.6868 3120210 ChemDiv3_011028 COc1ccc(/C=C/C(=O)Nc2ccc3nc4CCCCn4c(=O)c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F07 compound treatment 0.27 6.67E-5 0.0 0.262 0.00827 0.3 0.2143 0.712 3034013 ChemDiv3_011029 CCOC(=O)c1ccc2c(c1)sc3nc(cn32)c4ccc(C)cc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F08 compound treatment 0.254 -0.0159 -0.5 0.265 0.0113 0.41 -0.0627 -0.0971 3120211 ChemDiv3_011030 CSc1cccc(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F09 compound treatment 0.267 -0.00293 -0.09 0.152 -0.102 -3.7 -2.6843 -0.7244 3034015 ChemDiv3_011031 Cc1c(oc2CCCC(=O)c12)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F10 compound treatment 0.208 -0.0619 -1.94 0.242 -0.0117 -0.43 -1.6734 -0.8427 3120212 ChemDiv3_011032 CCNc1sc(nc1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F11 compound treatment 0.193 -0.0769 -2.41 0.242 -0.0117 -0.43 -2.0056 -0.8197 3034018 ChemDiv3_011033 CC1(CC(=O)c2cc(O)ccc2O1)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F12 compound treatment 0.238 -0.0319 -1.0 0.242 -0.0117 -0.43 -1.0092 -0.9281 3120213 ChemDiv3_011034 CCc1ccc(NC(=O)c2ccc3c(=O)n4CCCCCc4nc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F13 compound treatment 0.267 -0.00293 -0.09 0.265 0.0113 0.41 0.2251 0.5355 3034020 ChemDiv3_011035 COC(=O)c1ccc([nH]1)c2ccco2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F14 compound treatment 0.18 -0.0899 -2.82 0.215 -0.0387 -1.41 -2.9886 -0.9489 3120214 ChemDiv3_011036 CCN(C(=O)c1cc2CSc3ccccc3-c2s1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F15 compound treatment 0.284 0.0141 0.44 0.248 -0.00573 -0.21 0.1639 0.3361 3034022 ChemDiv3_011037 CNC(=O)C1CCN(CC1)S(=O)(=O)c2ccc3n(C4CCCC4)c(C)nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F16 compound treatment 0.255 -0.0149 -0.47 0.249 -0.00473 -0.17 -0.4525 -0.908 3120215 ChemDiv3_011038 O=C(Cn1cccc1C(=O)c2ccccc2)NCc3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F17 compound treatment 0.225 -0.0449 -1.41 0.216 -0.0377 -1.37 -1.9664 -0.9999 3120216 ChemDiv3_011039 COC(=O)Cn1ncc2c3ccccc3n(Cc4cccc(Cl)c4)c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F18 compound treatment 0.267 -0.00293 -0.09 0.213 -0.0407 -1.48 -1.1137 -0.7495 3034024 ChemDiv3_011040 CNC(=O)Cn1cccc1C(=O)c2ccccc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F19 compound treatment 0.28 0.0101 0.32 0.265 0.0113 0.41 0.513 0.9915 3120217 ChemDiv3_011041 OC(=O)CCCn1c2ccccc2c3cn[nH]c(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F20 compound treatment 0.25 -0.0199 -0.62 0.248 -0.00573 -0.21 -0.589 -0.8949 3034027 ChemDiv3_011042 O=C(NCCCN1CCCCC1)c2ccc3nc(sc3c2)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F21 compound treatment 0.273 0.00307 0.1 0.264 0.0103 0.37 0.3322 0.8608 3120218 ChemDiv3_011043 CCOC(=O)N1CCC(CC1)NC(=O)C2CCCN(C2)C(=O)N3CCOc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F22 compound treatment 0.269 -9.33E-4 -0.03 0.245 -0.00873 -0.32 -0.2455 -0.7689 3034029 ChemDiv3_011044 Fc1cccc2sc3c(ncnc3c12)N4CCC(CC4)C(=O)NCc5cccs5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F23 mock treatment 0.268 -0.00193 -0.06 0.2 -0.0537 -1.96 -1.4263 -0.7286 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 F24 positive control 0.001 -0.269 -8.42 0.001 -0.253 -9.2 -12.4618 -0.999 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G01 compound treatment 0.249 -0.0209 -0.66 0.252 -0.00173 -0.06 -0.5081 -0.7716 3120219 ChemDiv3_011045 CCOc1ccccc1NC(=O)CSc2nc3c4ccccc4oc3c(=O)n2CCOC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G02 compound treatment 0.269 -9.33E-4 -0.03 0.262 0.00827 0.3 0.1922 0.6355 3034063 ChemDiv3_011046 Cc1ccc2n(ncc2c1)C(=O)CCCC(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G03 compound treatment 0.118 -0.152 -4.76 0.203 -0.0507 -1.85 -4.6703 -0.9151 3034065 ChemDiv3_011047 CCc1ccc2ncc(c(N3CCCC3)c2c1)S(=O)(=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G04 compound treatment 0.234 -0.0359 -1.13 0.268 0.0143 0.52 -0.4283 -0.3456 3034066 ChemDiv3_011048 O=C(N1CCN(CC1)c2ccccc2)c3ccc4Sc5ccccc5C(=O)Nc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G05 compound treatment 0.279 0.00907 0.28 0.26 0.00627 0.23 0.3621 0.9941 3034067 ChemDiv3_011049 CCCNC(=O)c1cc2CS(=O)(=O)Cc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G06 compound treatment 0.259 -0.0109 -0.34 0.255 0.00127 0.05 -0.2095 -0.6064 3034069 ChemDiv3_011050 Cc1cc(C)cc(NC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G07 compound treatment 0.282 0.0121 0.38 0.278 0.0243 0.88 0.892 0.9282 3034070 ChemDiv3_011051 COC(=O)c1cc2sccc2n1Cc3cc(=O)n4ccccc4n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G08 compound treatment 0.271 0.00107 0.03 0.216 -0.0377 -1.37 -0.9479 -0.6897 3034072 ChemDiv3_011052 CCOC(=O)N1CCN(CC1)C(=O)Cn2ncc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G09 compound treatment 0.246 -0.0239 -0.75 0.174 -0.0797 -2.9 -2.5828 -0.8614 3120220 ChemDiv3_011053 CCc1cccc(NC(=O)Cn2c(cc3ccsc23)C(=O)OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G10 compound treatment 0.158 -0.112 -3.51 0.26 0.00627 0.23 -2.3171 -0.6597 3034073 ChemDiv3_011054 CCOC(=O)c1sc(N(Cc2nc(oc2C)c3cccc(C)c3)C(=O)C)c(C#N)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G11 compound treatment 0.268 -0.00193 -0.06 0.266 0.0123 0.45 0.273 0.6057 3120221 ChemDiv3_011055 CCn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)NC4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G12 compound treatment 0.259 -0.0109 -0.34 0.26 0.00627 0.23 -0.0807 -0.1962 3034076 ChemDiv3_011056 CCn1c(cc2oc(C)cc12)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G13 compound treatment 0.259 -0.0109 -0.34 0.265 0.0113 0.41 0.048 0.0898 3120222 ChemDiv3_011057 CCn1c(cc2occc12)C(=O)N3CCC(CC3)C(=O)NCc4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G14 compound treatment 0.213 -0.0569 -1.78 0.267 0.0133 0.48 -0.919 -0.4976 3034078 ChemDiv3_011058 COC(=O)c1cc2oc3ccccc3c2n1CC(=O)N(C)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G15 compound treatment 0.29 0.0201 0.63 0.243 -0.0107 -0.39 0.168 0.227 3120223 ChemDiv3_011059 CCOc1ccc2nc(sc2c1)N3CCCC(C3)C(=O)Nc4ccc(C)cc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G16 compound treatment 0.245 -0.0249 -0.78 0.242 -0.0117 -0.43 -0.8542 -0.9597 3034080 ChemDiv3_011060 COC(=O)c1cc2oc(C)cc2n1CC(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G17 compound treatment 0.271 0.00107 0.03 0.122 -0.132 -4.8 -3.3681 -0.7022 3120224 ChemDiv3_011061 CC(C)N(Cc1ccccc1)C(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G18 compound treatment 0.271 0.00107 0.03 0.267 0.0133 0.48 0.3652 0.7542 3034082 ChemDiv3_011062 Cc1c(oc2CCCC(=O)c12)C(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G19 compound treatment 0.284 0.0141 0.44 0.27 0.0163 0.59 0.7303 0.9894 3120225 ChemDiv3_011063 CCCN(CCC)C(=O)Cn1nc(CC)n2c3cc(C)sc3cc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G20 compound treatment 0.243 -0.0269 -0.84 0.267 0.0133 0.48 -0.2548 -0.2621 3120226 ChemDiv3_011064 CCCNC(=O)c1oc2ccc3OC(C)(C)CC(=O)c3c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G21 compound treatment 0.28 0.0101 0.32 0.267 0.0133 0.48 0.5645 0.9786 3034084 ChemDiv3_011065 CCc1cc2c(cc3c(=O)n(CC(=O)NC(C)c4ccc5OCCOc5c4)nc(CC)n23)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G22 compound treatment 0.3 0.0301 0.94 0.219 -0.0347 -1.26 -0.2285 -0.1449 3120227 ChemDiv3_011066 O=C(CCCn1ncn2c3ccoc3cc2c1=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G23 mock treatment 0.285 0.0151 0.47 0.261 0.00727 0.26 0.5207 0.9626 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 G24 positive control 0.0 -0.27 -8.45 0.001 -0.253 -9.2 -12.484 -0.9991 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H01 compound treatment 0.239 -0.0309 -0.97 0.244 -0.00973 -0.35 -0.9355 -0.907 3120395 ChemDiv3_011067 O=C(Cn1c(cc2ccccc12)c3cccs3)NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H02 compound treatment 0.189 -0.0809 -2.53 0.263 0.00927 0.34 -1.5534 -0.6076 3034086 ChemDiv3_011068 Cn1cnc2n(ncc2c1=O)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H03 compound treatment 0.262 -0.00793 -0.25 0.217 -0.0367 -1.34 -1.1214 -0.8243 3034088 ChemDiv3_011069 COC(=O)c1cc(n[nH]1)C2CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H04 compound treatment 0.271 0.00107 0.03 0.292 0.0383 1.39 1.0089 0.7238 3120396 ChemDiv3_011070 CC(C)(C)n1ncc2c(=O)n(Cc3cccc(c3)C(F)(F)F)cnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H05 compound treatment 0.241 -0.0289 -0.91 0.219 -0.0347 -1.26 -1.5349 -0.9866 3120397 ChemDiv3_011071 COC(=O)c1cc2c(nn(c3ccccc3)c2n1Cc4cccc(C)c4)c5cccs5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H06 compound treatment 0.261 -0.00893 -0.28 0.258 0.00427 0.16 -0.0879 -0.2749 3034134 ChemDiv3_011072 O=C(Nc1ccc2nc3CCCCn3c(=O)c2c1)/C=C/c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H07 compound treatment 0.252 -0.0179 -0.56 0.239 -0.0147 -0.54 -0.7764 -0.9997 3034135 ChemDiv3_011073 Cc1ccc(c2cn3c(n2)sc4cc(ccc43)C(=O)O)c(C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H08 compound treatment 0.26 -0.00993 -0.31 0.102 -0.152 -5.52 -4.1266 -0.7457 3034136 ChemDiv3_011074 CCCCN(C)c1sc(nc1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H09 compound treatment 0.161 -0.109 -3.41 0.267 0.0133 0.48 -2.0704 -0.601 3034138 ChemDiv3_011075 OC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H10 compound treatment 0.264 -0.00593 -0.19 0.256 0.00227 0.08 -0.073 -0.3592 3034139 ChemDiv3_011076 CCS(=O)(=O)c1nc(c(s1)N2CCCC2)S(=O)(=O)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H11 compound treatment 0.259 -0.0109 -0.34 0.249 -0.00473 -0.17 -0.364 -0.9495 3034141 ChemDiv3_011077 O=C(NCc1ccccc1)c2ccc(cc2)n3c(cc4CCCCc43)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H12 compound treatment 0.251 -0.0189 -0.59 0.254 2.67E-4 0.01 -0.4124 -0.6954 3034143 ChemDiv3_011078 CCN(C(=O)c1ccc2c(=O)n3CCCCCc3nc2c1)c4cc(Cl)ccc4OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H13 compound treatment 0.235 -0.0349 -1.09 0.234 -0.0197 -0.72 -1.2816 -0.9792 3120398 ChemDiv3_011079 O=C(NCCc1ccccc1)Nc2ccc3Sc4ccccc4C(=O)N(Cc5ccccc5)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H14 compound treatment 0.187 -0.0829 -2.6 0.207 -0.0467 -1.7 -3.0396 -0.979 3034145 ChemDiv3_011080 COc1ccc(NC(=O)c2cc3CSc4ccccc4-c3s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H15 compound treatment 0.253 -0.0169 -0.53 0.23 -0.0237 -0.86 -0.986 -0.9725 3120399 ChemDiv3_011081 CC(CCc1ccccc1)NC(=O)c2n[nH]c3CCCCc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H16 compound treatment 0.251 -0.0189 -0.59 0.118 -0.136 -4.94 -3.9139 -0.7863 3120400 ChemDiv3_011082 CCCNC(=O)Cn1cccc1C(=O)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H17 compound treatment 0.258 -0.0119 -0.37 0.241 -0.0127 -0.46 -0.5921 -0.9943 3034147 ChemDiv3_011083 OC(=O)Cn1ncc2c3ccccc3n(Cc4cccc(Cl)c4)c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H18 compound treatment 0.261 -0.00893 -0.28 0.252 -0.00173 -0.06 -0.2424 -0.8454 3120401 ChemDiv3_011084 CC(NC(=O)Cn1cccc1C(=O)c2ccccc2C)c3ccc4OCCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H19 compound treatment 0.277 0.00707 0.22 0.191 -0.0627 -2.28 -1.4587 -0.6356 3034149 ChemDiv3_011085 CCC(C(=O)O)n1c2ccccc2c3cn[nH]c(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H20 compound treatment 0.255 -0.0149 -0.47 0.264 0.0103 0.37 -0.0663 -0.1108 3120402 ChemDiv3_011086 NC(=O)C1CCN(CC1)C(=O)c2ccc3nc(sc3c2)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H21 compound treatment 0.273 0.00307 0.1 0.257 0.00327 0.12 0.152 0.9944 3034151 ChemDiv3_011087 COC(=O)CCn1c(=O)c2cccn2c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H22 compound treatment 0.288 0.0181 0.57 0.225 -0.0287 -1.05 -0.3398 -0.2857 3120403 ChemDiv3_011088 CC1CCCC(C)N1CCCNC(=O)C2CCN(CC2)c3ncnc4c3sc5cccc(F)c54 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H23 mock treatment 0.277 0.00707 0.22 0.143 -0.111 -4.03 -2.6946 -0.6673 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 H24 positive control 0.0 -0.27 -8.45 0.001 -0.253 -9.2 -12.484 -0.9991 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I01 compound treatment 0.1 -0.17 -5.32 0.211 -0.0427 -1.56 -4.8629 -0.8771 3120404 ChemDiv3_011089 COc1ccc(NC(=O)CSc2nc3c4ccccc4oc3c(=O)n2C)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I02 compound treatment 0.261 -0.00893 -0.28 0.263 0.00927 0.34 0.0408 0.0931 3034154 ChemDiv3_011090 CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1N3C(=O)CCC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I03 compound treatment 0.26 -0.00993 -0.31 0.218 -0.0357 -1.3 -1.14 -0.8521 3120405 ChemDiv3_011091 CCc1ccc2ncc(c(N3CCCCC3)c2c1)S(=O)(=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I04 compound treatment 0.244 -0.0259 -0.81 0.255 0.00127 0.05 -0.5416 -0.6659 3034156 ChemDiv3_011092 O=C(NCCCN1CCCCC1)c2ccc3Sc4ccccc4C(=O)Nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I05 compound treatment 0.26 -0.00993 -0.31 0.241 -0.0127 -0.46 -0.5478 -0.9811 3120406 ChemDiv3_011093 Cc1cccc(N2CCN(CCNC(=O)c3cc4CS(=O)(=O)Cc4s3)CC2)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I06 compound treatment 0.268 -0.00193 -0.06 0.268 0.0143 0.52 0.3245 0.6205 3120407 ChemDiv3_011094 CN1C(=O)CSc2ccc(NC(=O)N3CCN(CC3)c4ccccc4)cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I07 compound treatment 0.206 -0.0639 -2.0 0.129 -0.125 -4.54 -4.6271 -0.9322 3034159 ChemDiv3_011095 COC(=O)c1cc2sccc2n1CC(=O)Nc3cc(OC)cc(OC)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I08 compound treatment 0.143 -0.127 -3.97 0.233 -0.0207 -0.75 -3.3444 -0.8266 3034213 ChemDiv3_011096 O=C(Cn1ncc2ccccc12)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I09 compound treatment 0.244 -0.0259 -0.81 0.249 -0.00473 -0.17 -0.6961 -0.8385 3034214 ChemDiv3_011097 COC(=O)c1cc2occc2n1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I10 compound treatment 0.263 -0.00693 -0.22 0.26 0.00627 0.23 0.0078 0.0249 3034215 ChemDiv3_011098 Cc1cc(c2ccco2)n(CC(=O)O)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I11 compound treatment 0.271 0.00107 0.03 0.27 0.0163 0.59 0.4424 0.7458 3034217 ChemDiv3_011099 CCn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I12 compound treatment 0.265 -0.00493 -0.15 0.257 0.00327 0.12 -0.0251 -0.1289 3034218 ChemDiv3_011100 CCn1c(cc2sccc12)C(=O)N3CCCC(C3)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I13 compound treatment 0.266 -0.00393 -0.12 0.251 -0.00273 -0.1 -0.1575 -0.9944 3034219 ChemDiv3_011101 O=C(NCc1ccco1)c2ccc3N4CCCC4C(=O)Nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I14 compound treatment 0.229 -0.0409 -1.28 0.254 2.67E-4 0.01 -0.8995 -0.7017 3034220 ChemDiv3_011102 COC(=O)c1cc2occc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I15 compound treatment 0.262 -0.00793 -0.25 0.142 -0.112 -4.07 -3.0524 -0.7489 3034223 ChemDiv3_011103 CCOc1ccc2nc(sc2c1)N3CCCC(C3)C(=O)NC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I16 compound treatment 0.176 -0.0939 -2.94 0.16 -0.0937 -3.41 -4.4932 -0.9973 3120408 ChemDiv3_011104 CCc1n[nH]c(=S)c2cc3sccc3n12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I17 compound treatment 0.265 -0.00493 -0.15 0.251 -0.00273 -0.1 -0.1796 -0.9774 3120409 ChemDiv3_011105 CCC(C(=O)NC1CCCC1)n2nc(CC)n3c4cc(C)oc4cc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I18 compound treatment 0.265 -0.00493 -0.15 0.262 0.00827 0.3 0.1036 0.3062 3034225 ChemDiv3_011106 O=C(NC1CCCC1)C2CCN(CC2)C(=O)c3sccc3n4cccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I19 compound treatment 0.269 -9.33E-4 -0.03 0.254 2.67E-4 0.01 -0.0138 -0.4481 3120410 ChemDiv3_011107 CCc1nn(CC(=O)NCc2ccc(F)cc2)c(=O)c3cc4sc(C)cc4n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I20 compound treatment 0.263 -0.00693 -0.22 0.266 0.0123 0.45 0.1623 0.3268 3120411 ChemDiv3_011108 CCCNC(=O)C1CCN(CC1)C(=O)c2sccc2n3cccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I21 compound treatment 0.27 6.67E-5 0.0 0.145 -0.109 -3.96 -2.7981 -0.7067 3034229 ChemDiv3_011109 CCOC(=O)N1CCC(CC1)NC(=O)CSc2cc(C)nc3c(c(C)nn23)c4ccccc4OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I22 compound treatment 0.291 0.0211 0.66 0.18 -0.0737 -2.68 -1.4319 -0.518 3120412 ChemDiv3_011110 CCC(C(=O)N1CCCCC1)n2ncn3c4ccoc4cc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I23 mock treatment 0.276 0.00607 0.19 0.255 0.00127 0.05 0.1669 0.854 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 I24 positive control 0.0 -0.27 -8.45 -0.001 -0.255 -9.28 -12.5355 -0.9989 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J01 compound treatment 0.255 -0.0149 -0.47 0.262 0.00827 0.3 -0.1178 -0.2119 3034232 ChemDiv3_011111 O=C(CCC(=O)N1CCSc2ccccc12)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J02 compound treatment 0.276 0.00607 0.19 0.262 0.00827 0.3 0.3472 0.9754 3120413 ChemDiv3_011112 CCCCn1cnc2n(ncc2c1=O)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J03 compound treatment 0.231 -0.0389 -1.22 0.192 -0.0617 -2.25 -2.4515 -0.9587 3034234 ChemDiv3_011113 COC(=O)CN(C)c1nnc(N)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J04 compound treatment 0.254 -0.0159 -0.5 0.272 0.0183 0.67 0.1175 0.1413 3120414 ChemDiv3_011114 CC(C)(C)n1ncc2c(=O)n(Cc3cccc4ccccc34)cnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J05 compound treatment 0.253 -0.0169 -0.53 0.234 -0.0197 -0.72 -0.883 -0.9888 3120415 ChemDiv3_011115 COc1ccc(Cn2c(SCc3cccc(c3)C(F)(F)F)nc4ccncc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J06 compound treatment 0.276 0.00607 0.19 0.231 -0.0227 -0.83 -0.451 -0.531 3034237 ChemDiv3_011116 Fc1cccc(Cl)c1CC(=O)Nc2ccc3nc4CCCCCn4c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J07 compound treatment 0.21 -0.0599 -1.88 0.217 -0.0367 -1.34 -2.2728 -0.9862 3120416 ChemDiv3_011117 OC(=O)C1CCCN(C1)S(=O)(=O)N2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J08 compound treatment 0.254 -0.0159 -0.5 0.25 -0.00373 -0.14 -0.4489 -0.8681 3034239 ChemDiv3_011118 Cc1ccc(cc1)S(=O)(=O)c2nc(sc2N3CCCC3)S(=O)(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J09 compound treatment 0.262 -0.00793 -0.25 0.27 0.0163 0.59 0.2432 0.3786 3120417 ChemDiv3_011119 CC1CCc2c(csc2C1)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J10 compound treatment 0.261 -0.00893 -0.28 0.258 0.00427 0.16 -0.0879 -0.2749 3120418 ChemDiv3_011120 CCS(=O)(=O)c1nc(c(NCCN2CCOCC2)s1)S(=O)(=O)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J11 compound treatment 0.264 -0.00593 -0.19 0.267 0.0133 0.48 0.2102 0.4061 3034241 ChemDiv3_011121 Cc1c(C(=O)NC2CCCCC2)c(C)n3cn[nH]c(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J12 compound treatment 0.258 -0.0119 -0.37 0.259 0.00527 0.19 -0.1286 -0.3063 3034304 ChemDiv3_011122 COc1cc(OC)c(cc1Cl)N(C)C(=O)c2ccc3c(=O)n4CCCCCc4nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J13 compound treatment 0.269 -9.33E-4 -0.03 0.26 0.00627 0.23 0.1407 0.6115 3034306 ChemDiv3_011123 Cc1n(Cc2ccc(C)cc2)c(C)c3c(=O)[nH]ncc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J14 compound treatment 0.139 -0.131 -4.1 0.181 -0.0727 -2.65 -4.7718 -0.9776 3034307 ChemDiv3_011124 O=C(Nc1ccccc1C#N)c2cc3CSc4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J15 compound treatment 0.274 0.00407 0.13 0.238 -0.0157 -0.57 -0.315 -0.5368 3034308 ChemDiv3_011125 COC(=O)Cn1c(ccc1c2ccco2)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J16 compound treatment 0.257 -0.0129 -0.4 0.245 -0.00873 -0.32 -0.5112 -0.9928 3034310 ChemDiv3_011126 O=C(Cn1cccc1C(=O)c2ccccc2)NC3CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J17 compound treatment 0.25 -0.0199 -0.62 0.235 -0.0187 -0.68 -0.9237 -0.999 3034312 ChemDiv3_011127 Fc1ccc(Cn2c3ccccc3c4cn[nH]c(=O)c24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J18 compound treatment 0.26 -0.00993 -0.31 0.256 0.00227 0.08 -0.1616 -0.5021 3034313 ChemDiv3_011128 CC(C(=O)NCc1ccc(Cl)cc1)n2cccc2C(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J19 compound treatment 0.185 -0.0849 -2.66 0.187 -0.0667 -2.43 -3.5988 -0.999 3034315 ChemDiv3_011129 COC(=O)c1cccc2[nH]ncc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J20 compound treatment 0.26 -0.00993 -0.31 0.259 0.00527 0.19 -0.0843 -0.2308 3120419 ChemDiv3_011130 O=C(N1CCC2(CC1)OCCO2)c3ccc4nc(sc4c3)N5CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J21 compound treatment 0.28 0.0101 0.32 0.257 0.00327 0.12 0.307 0.9112 3034316 ChemDiv3_011131 Cc1ccc2c(Sc3ccc(Cl)cc3)c([nH]c2c1)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J22 compound treatment 0.287 0.0171 0.53 0.252 -0.00173 -0.06 0.3333 0.6193 3120420 ChemDiv3_011132 CCOC(=O)N1CCC(CC1)NC(=O)C2CCCN(C2)c3ncnc4c3sc5cccc(F)c54 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J23 mock treatment 0.277 0.00707 0.22 0.254 2.67E-4 0.01 0.1633 0.7374 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 J24 positive control 0.0 -0.27 -8.45 -0.001 -0.255 -9.28 -12.5355 -0.9989 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K01 compound treatment 0.223 -0.0469 -1.47 0.238 -0.0157 -0.57 -1.4443 -0.9156 3034318 ChemDiv3_011133 S=c1[nH]c(nc2Oc3ccccc3Cc21)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K02 compound treatment 0.258 -0.0119 -0.37 0.242 -0.0117 -0.43 -0.5663 -0.9978 3120421 ChemDiv3_011134 COc1cc2c(N3C(=O)CCC3=O)c4c(=O)oc(C)cn4c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K03 compound treatment 0.259 -0.0109 -0.34 0.22 -0.0337 -1.23 -1.1106 -0.871 3120422 ChemDiv3_011135 COc1ccc2ncc(c(N3CCC(CC3)C(=O)N)c2c1)S(=O)(=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K04 compound treatment 0.275 0.00507 0.16 0.294 0.0403 1.47 1.1489 0.7791 3034321 ChemDiv3_011136 COC(CN(C)C(=O)c1ccc2Sc3ccccc3C(=O)Nc2c1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K05 compound treatment 0.273 0.00307 0.1 0.246 -0.00773 -0.28 -0.1312 -0.441 3120592 ChemDiv3_011137 CC1(C)CC(=O)N(CC(=O)N2CCN(CC2)c3cccc(c3)C(F)(F)F)c4ccccc4S1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K06 compound treatment 0.229 -0.0409 -1.28 0.183 -0.0707 -2.58 -2.7275 -0.9481 3034323 ChemDiv3_011138 COc1ccc(CNC(=O)Cc2cccs2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K07 compound treatment 0.215 -0.0549 -1.72 0.27 0.0163 0.59 -0.7975 -0.4384 3120593 ChemDiv3_011139 COC(=O)c1cc2sccc2n1CC(=O)N(C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K08 compound treatment 0.265 -0.00493 -0.15 0.265 0.0113 0.41 0.1808 0.4126 3034326 ChemDiv3_011140 O=C(Cn1ncc2ccccc12)N3CCC4(CC3)OCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K09 compound treatment 0.27 6.67E-5 0.0 0.272 0.0183 0.67 0.4718 0.7093 3120594 ChemDiv3_011141 CCC(C(=O)N1CCCC1)n2c(cc3sccc23)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K10 compound treatment 0.269 -9.33E-4 -0.03 0.271 0.0173 0.63 0.4239 0.6735 1337626 ChemDiv3_011142 OC(=O)C1CCC2(C1)NC(=O)NC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K11 compound treatment 0.274 0.00407 0.13 0.272 0.0183 0.67 0.5604 0.8275 3120595 ChemDiv3_011143 Cn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K12 compound treatment 0.262 -0.00793 -0.25 0.26 0.00627 0.23 -0.0143 -0.0424 3034329 ChemDiv3_011144 CCn1c(cc2sccc12)C(=O)N3CCC(CC3)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K13 compound treatment 0.243 -0.0269 -0.84 0.205 -0.0487 -1.77 -1.8511 -0.9422 3120596 ChemDiv3_011145 O=C(NCCc1ccccc1)c2ccc3N4CCCC4C(=O)Nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K14 compound treatment 0.179 -0.0909 -2.85 0.229 -0.0247 -0.9 -2.6503 -0.8874 3120597 ChemDiv3_011146 CC(C)Oc1ccc(CNC(=O)Cn2nc(C)n3c4ccoc4cc3c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K15 compound treatment 0.292 0.0221 0.69 0.253 -7.33E-4 -0.03 0.4697 0.6793 3034331 ChemDiv3_011147 CC1CC(C)CN(C1)C(=O)C2CCN(CC2)c3nc4c(C)cc(C)cc4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K16 compound treatment 0.251 -0.0189 -0.59 0.241 -0.0127 -0.46 -0.7471 -0.9926 3120598 ChemDiv3_011148 Cc1sc(c(C#N)c1C)n2cccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K17 compound treatment 0.267 -0.00293 -0.09 0.258 0.00427 0.16 0.0449 0.2488 3120599 ChemDiv3_011149 CC1CCC(CC1)NC(=O)Cn2ncn3c4ccsc4cc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K18 compound treatment 0.247 -0.0229 -0.72 0.249 -0.00473 -0.17 -0.6297 -0.8526 3034333 ChemDiv3_011150 CCc1ccc(NC(=O)Nc2cccs2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K19 compound treatment 0.279 0.00907 0.28 0.258 0.00427 0.16 0.3106 0.9597 3033201 ChemDiv3_011151 CCC(C)NC(=O)Cn1ncn2c3cc(C)sc3cc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K20 compound treatment 0.25 -0.0199 -0.62 0.231 -0.0227 -0.83 -1.0267 -0.9903 3033202 ChemDiv3_011152 Cc1c(oc2ccc3OC(C)(C)CC(=O)c3c12)C(=O)NCc4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K21 compound treatment 0.277 0.00707 0.22 0.263 0.00927 0.34 0.3951 0.9791 3033204 ChemDiv3_011153 COc1ccccc1c2c(C)nn3c(SCC(=O)NCc4ccc5OCOc5c4)cc(C)nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K22 compound treatment 0.294 0.0241 0.75 0.262 0.00827 0.3 0.7457 0.9189 3033206 ChemDiv3_011154 COc1cccc(CNC(=O)Cn2ncn3cccc3c2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K23 mock treatment 0.258 -0.0119 -0.37 0.261 0.00727 0.26 -0.0771 -0.1685 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 K24 positive control 0.002 -0.268 -8.39 0.001 -0.253 -9.2 -12.4397 -0.9989 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L01 compound treatment 0.257 -0.0129 -0.4 0.266 0.0123 0.45 0.0295 0.0489 3033207 ChemDiv3_011155 COC(=O)CN1C(=O)CSc2ncccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L02 compound treatment 0.275 0.00507 0.16 0.262 0.00827 0.3 0.325 0.9552 3033209 ChemDiv3_011156 Fc1ccc(cc1)n2ncc3c(=O)n(CC=C)cnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L03 compound treatment 0.25 -0.0199 -0.62 0.217 -0.0367 -1.34 -1.3871 -0.9398 3033211 ChemDiv3_011157 CC1CCC(CC1)NC(=O)c2ccc(CSc3nc4ccncc4[nH]3)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L04 compound treatment 0.269 -9.33E-4 -0.03 0.286 0.0323 1.17 0.8101 0.6893 3120600 ChemDiv3_011158 CC(C)(C)n1ncc2c(=O)n(CC(=O)OCc3ccccc3)cnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L05 compound treatment 0.258 -0.0119 -0.37 0.183 -0.0707 -2.58 -2.0854 -0.8013 3033213 ChemDiv3_011159 COC(=O)c1ccc2c(c1)sc3nc(cn32)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L06 compound treatment 0.207 -0.0629 -1.97 0.228 -0.0257 -0.94 -2.056 -0.9422 3120601 ChemDiv3_011160 O=C(CC1CCCCC1)Nc2ccc3nc4CCCCCn4c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L07 compound treatment 0.233 -0.0369 -1.16 0.259 0.00527 0.19 -0.6822 -0.5819 3120602 ChemDiv3_011161 COc1ccc(cc1)C(=O)Cn2ccnc2C(=O)NCCc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L08 compound treatment 0.252 -0.0179 -0.56 0.257 0.00327 0.12 -0.313 -0.5452 3033215 ChemDiv3_011162 CNc1sc(nc1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L09 compound treatment 0.243 -0.0269 -0.84 0.247 -0.00673 -0.25 -0.7697 -0.8764 3033217 ChemDiv3_011163 Clc1ccccc1C2SCC3Nc4ccccc4CN23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L10 compound treatment 0.24 -0.0299 -0.94 0.235 -0.0187 -0.68 -1.1451 -0.9878 3120603 ChemDiv3_011164 CCS(=O)(=O)c1nc(c(NCc2ccc(OC)cc2)s1)S(=O)(=O)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L11 compound treatment 0.271 0.00107 0.03 0.266 0.0123 0.45 0.3394 0.7579 3033219 ChemDiv3_011165 CCn1cc(CCCC(=O)O)c2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L12 compound treatment 0.253 -0.0169 -0.53 0.252 -0.00173 -0.06 -0.4196 -0.7857 3120604 ChemDiv3_011166 CN(C(=O)c1ccc2c(=O)n3CCCCCc3nc2c1)c4cccc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L13 compound treatment 0.195 -0.0749 -2.35 0.205 -0.0487 -1.77 -2.9139 -0.9905 3033220 ChemDiv3_011167 CCOC(=O)c1cc(C)n(c1C)S(=O)(=O)c2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L14 compound treatment 0.222 -0.0479 -1.5 0.264 0.0103 0.37 -0.797 -0.5153 3120605 ChemDiv3_011168 OC(=O)C1C2CC3CC(C2)CC1(C3)n4ncc(N5CCOCC5)c(Cl)c4=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L15 compound treatment 0.293 0.0231 0.72 0.25 -0.00373 -0.14 0.4146 0.5641 3120606 ChemDiv3_011169 COC(=O)c1c(C)nn(c1n2c(C)ccc2C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L16 compound treatment 0.256 -0.0139 -0.44 0.242 -0.0117 -0.43 -0.6106 -0.9999 3033223 ChemDiv3_011170 CC(NC(=O)Cn1cccc1C(=O)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L17 compound treatment 0.274 0.00407 0.13 0.255 0.00127 0.05 0.1227 0.9056 3120607 ChemDiv3_011171 Cn1c2ccccc2c3cnn(CC(=O)O)c(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L18 compound treatment 0.264 -0.00593 -0.19 0.264 0.0103 0.37 0.133 0.3185 3120608 ChemDiv3_011172 CC(C)NC(=O)C(C)n1cccc1C(=O)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L19 compound treatment 0.261 -0.00893 -0.28 0.214 -0.0397 -1.45 -1.2208 -0.8285 3033225 ChemDiv3_011173 OC(=O)CCn1c2ccccc2c3cn[nH]c(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L20 compound treatment 0.234 -0.0359 -1.13 0.212 -0.0417 -1.52 -1.8701 -0.9891 3120609 ChemDiv3_011174 CCc1ccccc1NC(=O)c2ccc3nc(sc3c2)N4CCC(C)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L21 compound treatment 0.276 0.00607 0.19 0.265 0.0113 0.41 0.4244 0.9388 3033226 ChemDiv3_011175 CCOC(=O)CCCn1c(=O)c2cccn2c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L22 compound treatment 0.281 0.0111 0.35 0.253 -7.33E-4 -0.03 0.2262 0.6507 3120610 ChemDiv3_011176 Fc1cccc2sc3c(ncnc3c12)N4CCCC(C4)C(=O)NCCc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L23 mock treatment 0.25 -0.0199 -0.62 0.259 0.00527 0.19 -0.3058 -0.4683 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 L24 positive control 0.001 -0.269 -8.42 0.001 -0.253 -9.2 -12.4618 -0.999 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M01 compound treatment 0.252 -0.0179 -0.56 0.258 0.00427 0.16 -0.2872 -0.493 3033228 ChemDiv3_011177 CC1(C)CC(=O)c2sc3nc(cn3c2C1)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M02 compound treatment 0.248 -0.0219 -0.69 0.252 -0.00173 -0.06 -0.5303 -0.7688 3120611 ChemDiv3_011178 Cc1cc(NC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)ccc1Br 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M03 compound treatment 0.251 -0.0189 -0.59 0.219 -0.0347 -1.26 -1.3135 -0.9404 3033287 ChemDiv3_011179 CCN(CC)c1c(cnc2ccccc12)S(=O)(=O)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M04 compound treatment 0.265 -0.00493 -0.15 0.278 0.0243 0.88 0.5156 0.5748 3033289 ChemDiv3_011180 CC(C)CN(CC(C)C)c1nnc(NC(=O)c2csc3CCCCc23)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M05 compound treatment 0.199 -0.0709 -2.22 0.172 -0.0817 -2.98 -3.675 -0.9896 3033290 ChemDiv3_011181 Fc1cccc(Cn2c(nc3ccccc23)N4CCC(CC4)C(=O)NCc5ccco5)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M06 compound treatment 0.173 -0.0969 -3.04 0.26 0.00627 0.23 -1.985 -0.6521 3033292 ChemDiv3_011182 Cc1ccccc1CNC(=O)Cn2ncc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M07 compound treatment 0.274 0.00407 0.13 0.275 0.0213 0.77 0.6376 0.8125 3033293 ChemDiv3_011183 CCC1CCCCN1C(=O)Cn2c(cc3sc(Cl)cc23)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M08 compound treatment 0.242 -0.0279 -0.87 0.25 -0.00373 -0.14 -0.7146 -0.8073 3033294 ChemDiv3_011184 CCc1ccc(NC(=O)Cn2ncc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M09 compound treatment 0.265 -0.00493 -0.15 0.264 0.0103 0.37 0.1551 0.3834 3120612 ChemDiv3_011185 CCn1c(cc2sccc12)C(=O)N3CCCC(C3)C(=O)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M10 compound treatment 0.251 -0.0189 -0.59 0.244 -0.00973 -0.35 -0.6698 -0.9697 3033296 ChemDiv3_011186 OC(=O)c1ccc(cc1)n2c(cc3CCCCc32)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M11 compound treatment 0.254 -0.0159 -0.5 0.249 -0.00473 -0.17 -0.4747 -0.8992 3120613 ChemDiv3_011187 Cc1ccccc1NC(=O)C2CCN(CC2)C(=O)c3cc4sccc4n3Cc5ccc(F)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M12 compound treatment 0.208 -0.0619 -1.94 0.192 -0.0617 -2.25 -2.9608 -0.9973 3033299 ChemDiv3_011188 CCn1c(cc2sc(Cl)cc12)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M13 compound treatment 0.22 -0.0499 -1.56 0.245 -0.00873 -0.32 -1.3305 -0.8338 3120614 ChemDiv3_011189 CC1CCCCC1NC(=O)c2ccc3N4CCCC4C(=O)Nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M14 compound treatment 0.226 -0.0439 -1.38 0.279 0.0253 0.92 -0.3222 -0.1947 3033301 ChemDiv3_011190 CCc1n[nH]c(=O)c2cc3oc(C)cc3n12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M15 compound treatment 0.285 0.0151 0.47 0.243 -0.0107 -0.39 0.0573 0.0935 3120615 ChemDiv3_011191 CCCNC(=O)C1CCCN(C1)c2nc3c(C)cc(C)cc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M16 compound treatment 0.246 -0.0239 -0.75 0.231 -0.0227 -0.83 -1.1152 -0.9988 3033303 ChemDiv3_011192 Clc1ccc(CNC(=O)Cn2ncn3c(cc4ccccc43)c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M17 compound treatment 0.241 -0.0289 -0.91 0.23 -0.0237 -0.86 -1.2517 -0.9997 3120616 ChemDiv3_011193 CCC(C(=O)NC1CCCc2ccccc12)n3nc(C)n4c5ccsc5cc4c3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M18 compound treatment 0.261 -0.00893 -0.28 0.259 0.00527 0.19 -0.0622 -0.1834 3033305 ChemDiv3_011194 CC1CCCC(NC(=O)Nc2cccs2)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M19 compound treatment 0.282 0.0121 0.38 0.189 -0.0647 -2.36 -1.3995 -0.5863 3120617 ChemDiv3_011195 Cc1cc2c(cc3c(=O)n(CC(=O)NCCN4CCOCC4)ncn23)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M20 compound treatment 0.201 -0.0689 -2.16 0.213 -0.0407 -1.48 -2.5751 -0.9832 3120618 ChemDiv3_011196 Cc1cc(C)cc(NC(=O)CSCc2cnn(c2n3cccc3)c4ccccc4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M21 compound treatment 0.28 0.0101 0.32 0.267 0.0133 0.48 0.5645 0.9786 3033306 ChemDiv3_011197 COC(=O)c1c(sc2CCCCc12)N3C(=O)CCC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M22 compound treatment 0.271 0.00107 0.03 0.266 0.0123 0.45 0.3394 0.7579 3033307 ChemDiv3_011198 O=C(Cn1ncn2cccc2c1=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M23 mock treatment 0.278 0.00807 0.25 0.26 0.00627 0.23 0.34 0.9987 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 M24 positive control 0.0 -0.27 -8.45 0.0 -0.254 -9.24 -12.5097 -0.999 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N01 compound treatment 0.251 -0.0189 -0.59 0.264 0.0103 0.37 -0.1549 -0.221 3120619 ChemDiv3_011199 COc1ccc(cc1)C2=NN(CC(=O)Nc3cc(C)ccc3C)C(=O)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N02 compound treatment 0.277 0.00707 0.22 0.273 0.0193 0.7 0.6525 0.8871 3033310 ChemDiv3_011200 CCOC(=O)C(C)n1cnc2n(ncc2c1=O)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N03 compound treatment 0.264 -0.00593 -0.19 0.227 -0.0267 -0.97 -0.8197 -0.8271 1722020 ChemDiv3_011201 CCOC(=O)C1CCCN(C1)C(=S)Nc2ccc(OCC)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N04 compound treatment 0.275 0.00507 0.16 0.253 -7.33E-4 -0.03 0.0933 0.5799 3120782 ChemDiv3_011202 CC(C)(C)n1ncc2c(=O)n(CC(=O)c3ccccc3)cnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N05 compound treatment 0.245 -0.0249 -0.78 0.246 -0.00773 -0.28 -0.7512 -0.9051 3033313 ChemDiv3_011203 COc1cccc(CNC(=O)c2ccc3nc(SCc4ccc(F)cc4)n(C)c3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N06 compound treatment 0.25 -0.0199 -0.62 0.28 0.0263 0.96 0.2349 0.2057 3120783 ChemDiv3_011204 O=C(CCC1CCCC1)Nc2ccc3nc4CCCCCn4c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N07 compound treatment 0.279 0.00907 0.28 0.27 0.0163 0.59 0.6196 0.9433 3033315 ChemDiv3_011205 CN(C1CCCCC1)S(=O)(=O)N2CCCC(C2)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N08 compound treatment 0.249 -0.0209 -0.66 0.252 -0.00173 -0.06 -0.5081 -0.7716 3120784 ChemDiv3_011206 CN(Cc1ccccc1)c2sc(nc2S(=O)(=O)c3ccc(Cl)cc3)S(=O)(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N09 compound treatment 0.267 -0.00293 -0.09 0.265 0.0113 0.41 0.2251 0.5355 3033368 ChemDiv3_011207 CCOC(=O)C(C)n1ncn2cccc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N10 compound treatment 0.27 6.67E-5 0.0 0.259 0.00527 0.19 0.1371 0.7148 3033370 ChemDiv3_011208 COc1ccc(cc1)c2noc(n2)N(C)CC(=O)Nc3cccc(OC)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N11 compound treatment 0.266 -0.00393 -0.12 0.263 0.00927 0.34 0.1515 0.4218 3033372 ChemDiv3_011209 COc1cc(N)c(C#N)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N12 compound treatment 0.179 -0.0909 -2.85 0.183 -0.0707 -2.58 -3.8346 -0.9987 3033374 ChemDiv3_011210 CC(C)CCNC(=O)c1ccc2c(=O)n3CCCCCc3nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N13 compound treatment 0.274 0.00407 0.13 0.269 0.0153 0.56 0.4831 0.8471 3033375 ChemDiv3_011211 Cc1cc(C(=O)O)c(C)n1S(=O)(=O)c2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N14 compound treatment 0.222 -0.0479 -1.5 0.258 0.00427 0.16 -0.9515 -0.6306 3033377 ChemDiv3_011212 C1CC1Nc2nc3ccccc3n4nnnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N15 compound treatment 0.296 0.0261 0.82 0.256 0.00227 0.08 0.6355 0.7747 3033378 ChemDiv3_011213 Cc1nn(CCCC(=O)O)c(=O)c2c3ccccc3sc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N16 compound treatment 0.253 -0.0169 -0.53 0.245 -0.00873 -0.32 -0.5998 -0.9701 3033380 ChemDiv3_011214 CC1CCCCN1CCCNC(=O)Cn2cccc2C(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N17 compound treatment 0.247 -0.0229 -0.72 0.233 -0.0207 -0.75 -1.0416 -0.9997 3120785 ChemDiv3_011215 CCN1CCC(=CC1)c2c[nH]c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N18 compound treatment 0.274 0.00407 0.13 0.259 0.00527 0.19 0.2256 0.9802 3120786 ChemDiv3_011216 COc1ccccc1CNC(=O)C(C)n2cccc2C(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N19 compound treatment 0.283 0.0131 0.41 0.186 -0.0677 -2.47 -1.4546 -0.5818 3033383 ChemDiv3_011217 CC(C(=O)O)n1c2ccccc2c3cnn(C)c(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N20 compound treatment 0.258 -0.0119 -0.37 0.26 0.00627 0.23 -0.1029 -0.235 3120787 ChemDiv3_011218 CC1CCN(CC1)c2nc3ccc(cc3s2)C(=O)Nc4ccccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N21 compound treatment 0.27 6.67E-5 0.0 0.256 0.00227 0.08 0.0598 0.7248 3033385 ChemDiv3_011219 O=c1n(C/C=C/c2ccccc2)cnc3n(ncc13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N22 compound treatment 0.266 -0.00393 -0.12 0.259 0.00527 0.19 0.0485 0.2128 3120788 ChemDiv3_011220 CC(NCc1ccc(s1)C(=O)O)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N23 mock treatment 0.28 0.0101 0.32 0.259 0.00527 0.19 0.3585 0.9716 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 N24 positive control -0.002 -0.272 -8.52 -0.002 -0.256 -9.31 -12.6055 -0.999 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O01 compound treatment 0.252 -0.0179 -0.56 0.257 0.00327 0.12 -0.313 -0.5452 3120789 ChemDiv3_011221 Cc1ccc(cc1)C(=O)c2cnc3ccccc3c2N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O02 compound treatment 0.272 0.00207 0.06 0.267 0.0133 0.48 0.3873 0.7947 3033387 ChemDiv3_011222 CCOC(=O)C1CCCN(C1)C(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O03 compound treatment 0.223 -0.0469 -1.47 0.185 -0.0687 -2.5 -2.8089 -0.9678 3120790 ChemDiv3_011223 COc1ccc(cc1)N2CCN(CC2)c3c(cnc4ccc(Cl)cc34)S(=O)(=O)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O04 compound treatment 0.23 -0.0399 -1.25 0.256 0.00227 0.08 -0.8258 -0.659 3120791 ChemDiv3_011224 CCOc1ccc(CCNC(=O)c2c(C)c(C)sc2n3cccc3)cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O05 compound treatment 0.239 -0.0309 -0.97 0.259 0.00527 0.19 -0.5493 -0.5563 3033389 ChemDiv3_011225 COC(=O)c1cc2occc2n1CC(=O)N(C)C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O06 compound treatment 0.272 0.00207 0.06 0.275 0.0213 0.77 0.5933 0.7635 3120792 ChemDiv3_011226 O=C(Cn1ncc2ccccc12)N3CCC(Cc4ccccc4)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O07 compound treatment 0.265 -0.00493 -0.15 0.255 0.00127 0.05 -0.0766 -0.4753 3033391 ChemDiv3_011227 COC(=O)c1cc2sc(Cl)cc2n1CC(=O)N3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O08 compound treatment 0.26 -0.00993 -0.31 0.264 0.0103 0.37 0.0444 0.0913 3120793 ChemDiv3_011228 Brc1ccc(NC(=O)Cn2ncc3ccccc23)nc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O09 compound treatment 0.267 -0.00293 -0.09 0.268 0.0143 0.52 0.3024 0.5732 3120794 ChemDiv3_011229 CCn1c(cc2sccc12)C(=O)N3CCCC(C3)C(=O)NCCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O10 compound treatment 0.263 -0.00693 -0.22 0.257 0.00327 0.12 -0.0694 -0.2804 3033393 ChemDiv3_011230 O=C1Nc2ncccc2OC1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O11 compound treatment 0.19 -0.0799 -2.5 0.215 -0.0387 -1.41 -2.7672 -0.9632 3120795 ChemDiv3_011231 CC(NC(=O)C1CCN(CC1)C(=O)c2cc3sccc3n2Cc4ccc(F)cc4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O12 compound treatment 0.256 -0.0139 -0.44 0.256 0.00227 0.08 -0.2502 -0.5634 3033395 ChemDiv3_011232 COC(=O)c1cc2oc3ccccc3c2n1Cc4nc(oc4C)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O13 compound treatment 0.239 -0.0309 -0.97 0.252 -0.00173 -0.06 -0.7296 -0.7516 3120796 ChemDiv3_011233 Clc1ccc(CNC(=O)c2ccc(CSc3nc4cnccc4[nH]3)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O14 compound treatment 0.229 -0.0409 -1.28 0.276 0.0223 0.81 -0.3331 -0.2196 3033397 ChemDiv3_011234 CCc1cc2[nH]c(cc2s1)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O15 compound treatment 0.293 0.0231 0.72 0.253 -7.33E-4 -0.03 0.4919 0.6805 3120797 ChemDiv3_011235 Cc1cc(C)c2nc(sc2c1)N3CCCC(C3)C(=O)NC4CCCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O16 compound treatment 0.266 -0.00393 -0.12 0.256 0.00227 0.08 -0.0287 -0.1938 3033453 ChemDiv3_011236 CC1CCN(CC1)c2nnc(NC(=O)c3cc(on3)c4ccc(Br)cc4)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O17 compound treatment 0.274 0.00407 0.13 0.258 0.00427 0.16 0.1999 0.9951 3033454 ChemDiv3_011237 CCC(C(=O)NC1CCCC(C)C1C)n2nc(C)n3c4ccsc4cc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O18 compound treatment 0.245 -0.0249 -0.78 0.192 -0.0617 -2.25 -2.1415 -0.9 3033456 ChemDiv3_011238 Cc1ccc(NC(=O)Nc2cccs2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O19 compound treatment 0.263 -0.00693 -0.22 0.237 -0.0167 -0.61 -0.5843 -0.9034 3033458 ChemDiv3_011239 CC1CC(C)CN(CCCNC(=O)Cn2ncn3c4cc(C)sc4cc3c2=O)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O20 compound treatment 0.252 -0.0179 -0.56 0.256 0.00227 0.08 -0.3387 -0.5968 3033460 ChemDiv3_011240 COc1cccc(NCc2cn(nc2c3cccs3)c4ccccc4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O21 compound treatment 0.232 -0.0379 -1.19 0.272 0.0183 0.67 -0.3696 -0.2715 3033461 ChemDiv3_011241 COC(=O)c1c(C)c(C)sc1n2cccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O22 compound treatment 0.3 0.0301 0.94 0.276 0.0223 0.81 1.239 0.9972 3120798 ChemDiv3_011242 Cc1ccccc1CNC(=O)c2c(C)nc3ccccn3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O23 mock treatment 0.283 0.0131 0.41 0.266 0.0123 0.45 0.6052 0.999 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 O24 positive control 0.002 -0.268 -8.39 0.001 -0.253 -9.2 -12.4397 -0.9989 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P01 compound treatment 0.264 -0.00593 -0.19 0.272 0.0183 0.67 0.3389 0.4908 3033463 ChemDiv3_011243 FC(F)(F)c1cccc(NC(=O)CCN2N=C(CCC2=O)c3ccccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P02 compound treatment 0.282 0.0121 0.38 0.279 0.0253 0.92 0.9177 0.9227 3120799 ChemDiv3_011244 Cc1ccc(cc1C)n2ncc3c(=O)n(CC(=O)NCc4ccccc4Cl)cnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P03 compound treatment 0.267 -0.00293 -0.09 0.23 -0.0237 -0.86 -0.676 -0.7779 3033465 ChemDiv3_011245 COC(=O)c1ccc(CSc2nc3ccncc3[nH]2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P04 compound treatment 0.213 -0.0569 -1.78 0.276 0.0223 0.81 -0.6873 -0.3509 3120800 ChemDiv3_011246 COc1ccc(Cl)cc1C(=O)Nc2ccc3nc4CCCCn4c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P05 compound treatment 0.214 -0.0559 -1.75 0.246 -0.00773 -0.28 -1.4376 -0.8104 3120801 ChemDiv3_011247 Cn1c(SCc2ccc(F)cc2)nc3ccc(cc13)C(=O)NCCc4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P06 compound treatment 0.239 -0.0309 -0.97 0.239 -0.0147 -0.54 -1.0643 -0.9612 3033468 ChemDiv3_011248 C/C(=C/c1ccccc1)/C(=O)Nc2ccc3nc4CCCCCn4c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P07 compound treatment 0.277 0.00707 0.22 0.269 0.0153 0.56 0.5495 0.9185 3120802 ChemDiv3_011249 Cc1cc(c2ccco2)n(CC(=O)NCc3ccccc3Cl)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P08 compound treatment 0.265 -0.00493 -0.15 0.271 0.0173 0.63 0.3353 0.518 3033470 ChemDiv3_011250 CCN1CCN(CC1)c2sc(nc2S(=O)(=O)c3ccc(Cl)cc3)S(=O)(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P09 compound treatment 0.272 0.00207 0.06 0.268 0.0143 0.52 0.4131 0.7891 3120803 ChemDiv3_011251 CCOC(=O)c1oc2CC(C)(C)CC(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P10 compound treatment 0.263 -0.00693 -0.22 0.261 0.00727 0.26 0.0336 0.0981 3120804 ChemDiv3_011252 O=C(N1CCCC1)c2ccc3c(=O)n4CCCCCc4nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P11 compound treatment 0.204 -0.0659 -2.06 0.216 -0.0377 -1.37 -2.4314 -0.9804 3033472 ChemDiv3_011253 Cc1ccc2OCC(=O)N(CCCC(=O)N3CCCCC3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P12 compound treatment 0.255 -0.0149 -0.47 0.255 0.00127 0.05 -0.298 -0.6343 3120805 ChemDiv3_011254 CCOc1ccc(CCNC(=O)c2ccc3c(=O)n4CCCCCc4nc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P13 compound treatment 0.269 -9.33E-4 -0.03 0.265 0.0113 0.41 0.2694 0.6551 3033474 ChemDiv3_011255 Cc1n(Cc2ccccc2F)c(C)c3c(=O)n(CC(=O)O)ncc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P14 compound treatment 0.227 -0.0429 -1.34 0.272 0.0183 0.67 -0.4803 -0.3202 3120806 ChemDiv3_011256 Cc1nc2ccc(cc2s1)S(=O)(=O)NC(C(=O)Nc3ccccc3C)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P15 compound treatment 0.289 0.0191 0.6 0.25 -0.00373 -0.14 0.3261 0.5325 3120807 ChemDiv3_011257 CCN1CCN(CC1)C(=O)C2CCN(CC2)S(=O)(=O)c3ccc4n(C5CCCC5)c(C)nc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P16 compound treatment 0.26 -0.00993 -0.31 0.252 -0.00173 -0.06 -0.2646 -0.8336 3033476 ChemDiv3_011258 CN1CCN(CCNC(=O)Cn2cccc2C(=O)c3ccccc3)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P17 compound treatment 0.272 0.00207 0.06 0.253 -7.33E-4 -0.03 0.0269 0.384 1041646 ChemDiv3_011259 Cn1c(cc2ccccc12)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P18 compound treatment 0.262 -0.00793 -0.25 0.194 -0.0597 -2.17 -1.7136 -0.7828 3120808 ChemDiv3_011260 O=C(NCc1ccccn1)c2ccc3nc(sc3c2)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P19 compound treatment 0.287 0.0171 0.53 0.273 0.0193 0.7 0.8739 0.991 3033479 ChemDiv3_011261 CC1CN(C(=O)n2ccnc2)c3cc(C)ccc3O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P20 compound treatment 0.275 0.00507 0.16 0.273 0.0193 0.7 0.6082 0.8457 3120989 ChemDiv3_011262 Cc1cccc(N2CCN(CCNC(=O)c3ccc4nc(sc4c3)N5CCOCC5)CC2)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P21 compound treatment 0.224 -0.0459 -1.44 0.271 0.0173 0.63 -0.5725 -0.3647 3120990 ChemDiv3_011263 CC1CCN(CC1)C(=O)Cn2cnc3n(ncc3c2=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P22 compound treatment 0.295 0.0251 0.78 0.258 0.00427 0.16 0.6649 0.8309 3033490 ChemDiv3_011264 OC(=O)c1ccc(CNCCc2ccccc2)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P23 mock treatment 0.28 0.0101 0.32 0.257 0.00327 0.12 0.307 0.9112 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2032 P24 positive control 0.004 -0.266 -8.33 -0.005 -0.259 -9.42 -12.5499 -0.9981 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A01 compound treatment 0.234 -0.0205 -0.64 0.245 -0.00787 -0.29 -0.6557 -0.9341 3033492 ChemDiv3_011265 CC(CCc1ccccc1)NCc2ccc(s2)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A02 compound treatment 0.244 -0.0105 -0.33 0.264 0.0111 0.41 0.0549 0.1053 3033494 ChemDiv3_011266 CC(C)NC(=O)C(C)n1c2ccccc2c3cnn(C)c(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A03 compound treatment 0.271 0.0165 0.52 0.27 0.0171 0.62 0.8072 0.9957 1135416 ChemDiv3_011267 CN1C(=O)CC(c2ccccc2)S(=O)(=O)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A04 compound treatment 0.278 0.0235 0.74 0.271 0.0181 0.66 0.988 0.9985 3033498 ChemDiv3_011268 CCc1cccc(NC(=O)C2CCN(CC2)c3nn4c(=O)cc(C)nc4s3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A05 compound treatment 0.252 -0.00247 -0.08 0.268 0.0151 0.55 0.335 0.6021 3034261 ChemDiv3_011269 Cc1cccc(CSc2nc3ccncc3n2CC(=O)N4CCCC4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A06 compound treatment 0.264 0.00953 0.3 0.26 0.00713 0.26 0.3947 0.9976 3120991 ChemDiv3_011270 CCc1nn(C(C)C(=O)NCCN2CCN(CC2)c3cccc(C)c3C)c(=O)c4cc5occc5n14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A07 compound treatment 0.233 -0.0215 -0.67 0.244 -0.00887 -0.32 -0.7036 -0.9435 3034263 ChemDiv3_011271 Cc1ccc(Cn2c(SCc3cccc(c3)C(F)(F)F)nc4ccncc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A08 compound treatment 0.285 0.0305 0.96 0.267 0.0141 0.51 1.04 0.9578 3120992 ChemDiv3_011272 CCc1nn(CC(=O)N(C)C2CCCCC2)c(=O)c3cc4cc(C)ccc4n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A09 compound treatment 0.24 -0.0145 -0.45 0.246 -0.00687 -0.25 -0.4971 -0.9608 3120993 ChemDiv3_011273 COc1cccc(Cn2c(SCc3ccc(cc3)C(=O)NC4CCCC4)nc5ccncc25)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A10 compound treatment 0.243 -0.0115 -0.36 0.251 -0.00187 -0.07 -0.302 -0.8263 3034269 ChemDiv3_011274 CCn1c(cc2oc3ccccc3c12)C(=O)NCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A11 compound treatment 0.271 0.0165 0.52 0.251 -0.00187 -0.07 0.318 0.609 3120994 ChemDiv3_011275 Cn1c2ccccc2c3cnn(CC(=O)NCc4ccc5OCOc5c4)c(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A12 compound treatment 0.235 -0.0195 -0.61 0.258 0.00513 0.19 -0.2989 -0.4687 3120995 ChemDiv3_011276 CC(NC(=O)Cn1ncc2c(C)n(Cc3ccc(F)cc3)c(C)c2c1=O)c4ccc5OCCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A13 compound treatment 0.26 0.00553 0.17 0.229 -0.0239 -0.87 -0.492 -0.5552 3034274 ChemDiv3_011277 CNC(=O)Cn1ncc2c3ccccc3n(Cc4cc(C)ccc4C)c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A14 compound treatment 0.259 0.00453 0.14 0.275 0.0221 0.81 0.6702 0.819 3034277 ChemDiv3_011278 Nc1nc(CNC(=O)c2ccccc2)n[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A15 compound treatment 0.288 0.0335 1.05 0.263 0.0101 0.37 1.0034 0.9015 3120996 ChemDiv3_011279 CC1CCc2nn(CC(=O)N3CCCC3)cc2C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A16 compound treatment 0.246 -0.00847 -0.27 0.249 -0.00387 -0.14 -0.287 -0.9562 3033160 ChemDiv3_011280 c1csc(c1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A17 compound treatment 0.252 -0.00247 -0.08 0.256 0.00313 0.11 0.0261 0.1891 3120997 ChemDiv3_011281 O=C(N1CCC2(CC1)OCCO2)c3cnn(c3n4cccc4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A18 compound treatment 0.257 0.00253 0.08 0.258 0.00513 0.19 0.1883 0.9272 3033163 ChemDiv3_011282 CN(CCC#N)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A19 compound treatment 0.276 0.0215 0.67 0.27 0.0171 0.62 0.9179 0.9992 3120998 ChemDiv3_011283 Cc1nn(c(c1C(=O)N2CCCC2)n3cccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A20 compound treatment 0.26 0.00553 0.17 0.269 0.0161 0.59 0.5379 0.8783 3120999 ChemDiv3_011284 CCN(CC)C(=O)CSc1ncnc2n(Cc3ccc(F)cc3)nnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A21 compound treatment 0.223 -0.0315 -0.99 0.223 -0.0299 -1.09 -1.4657 -0.9988 3033170 ChemDiv3_011285 Clc1ccc(CCNC(=O)Cn2c3ccccc3c4cn[nH]c(=O)c24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A22 compound treatment 0.249 -0.00547 -0.17 0.249 -0.00387 -0.14 -0.2206 -0.9953 3121000 ChemDiv3_011286 COc1ccc(cc1)n2nnc3c(SCC(=O)Nc4cccc(c4)C(F)(F)F)ncnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A23 mock treatment 0.25 -0.00447 -0.14 0.258 0.00513 0.19 0.0333 0.1425 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 A24 positive control 0.002 -0.252 -7.91 -0.003 -0.256 -9.32 -12.1779 -0.9967 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B01 compound treatment 0.231 -0.0235 -0.73 0.24 -0.0129 -0.47 -0.8509 -0.9764 3033174 ChemDiv3_011287 Cc1cc(C)c2c(nn3c(C)c(CCC(=O)NC4CCCC4)c(C)nc23)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B02 compound treatment 0.242 -0.0125 -0.39 0.258 0.00513 0.19 -0.1439 -0.3324 3121001 ChemDiv3_011288 CN(CCCn1cnc2c3ccccc3[nH]c2c1=O)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B03 compound treatment 0.268 0.0135 0.42 0.269 0.0161 0.59 0.715 0.9872 3121002 ChemDiv3_011289 CCC(C)NC(=O)CC(c1ccc(OC)cc1)n2cccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B04 compound treatment 0.27 0.0155 0.49 0.267 0.0141 0.51 0.7078 0.9996 3033180 ChemDiv3_011290 CCn1cc(/C=C(\NC(=O)c2ccccc2)/C(=O)N3CCCC3)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B05 compound treatment 0.225 -0.0295 -0.92 0.213 -0.0399 -1.45 -1.6789 -0.9761 3121003 ChemDiv3_011291 CCc1ccc(cc1)c2nc(C(=O)N)c3[nH]c(=O)n(c4ccccc4)c3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B06 compound treatment 0.259 0.00453 0.14 0.257 0.00413 0.15 0.2068 0.9996 3121004 ChemDiv3_011292 Cc1ccc2n(CC(=O)OCc3ccccc3)c4nc5ccccc5nc4c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B07 compound treatment 0.251 -0.00347 -0.11 0.268 0.0151 0.55 0.3129 0.5571 3033248 ChemDiv3_011293 CCS(=O)(=O)NCCc1csc(C)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B08 compound treatment 0.274 0.0195 0.61 0.264 0.0111 0.41 0.7192 0.98 3121005 ChemDiv3_011294 CCCCn1c(CCNC(=O)C(C)C)nc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B09 compound treatment 0.251 -0.00347 -0.11 0.249 -0.00387 -0.14 -0.1763 -0.9917 3121006 ChemDiv3_011295 OC(=O)C1CC=CCC1C(=O)NCCc2csc(n2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B10 compound treatment 0.227 -0.0275 -0.86 0.232 -0.0209 -0.76 -1.1454 -0.9981 3033253 ChemDiv3_011296 C(Cn1c(nc2ccccc12)c3ccco3)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B11 compound treatment 0.276 0.0215 0.67 0.254 0.00113 0.04 0.506 0.749 3121007 ChemDiv3_011297 O=C(CC1CCCCC1)NCc2cn3ccsc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B12 compound treatment 0.23 -0.0245 -0.77 0.255 0.00213 0.08 -0.4868 -0.6322 3033257 ChemDiv3_011298 Cc1cccc(c1)c2nc3ccccc3n2CC=C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B13 compound treatment 0.278 0.0235 0.74 0.25 -0.00287 -0.1 0.4473 0.601 3121008 ChemDiv3_011299 Cc1csc2nc(CNS(=O)(=O)c3ccccc3)cn12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B14 compound treatment 0.246 -0.00847 -0.27 0.247 -0.00587 -0.21 -0.3385 -0.9943 3033260 ChemDiv3_011300 Clc1ccc(OCCn2cnc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B15 compound treatment 0.248 -0.00647 -0.2 0.239 -0.0139 -0.5 -0.5002 -0.9195 3121009 ChemDiv3_011301 Cc1ccc(C)c(CN(C2=NC3CS(=O)(=O)CC3S2)c4cccc(Cl)c4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B16 compound treatment 0.242 -0.0125 -0.39 0.235 -0.0179 -0.65 -0.736 -0.9702 3121010 ChemDiv3_011302 Cc1cccc(OCCn2c(nc3ccccc23)c4cccc(C)c4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B17 compound treatment 0.243 -0.0115 -0.36 0.251 -0.00187 -0.07 -0.302 -0.8263 3033265 ChemDiv3_011303 CCn1c(C)c(CCC(=O)NCCCc2ccccc2)c(=O)n3nc(cc13)c4ccccc4OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B18 compound treatment 0.244 -0.0105 -0.33 0.258 0.00513 0.19 -0.0996 -0.2639 3121011 ChemDiv3_011304 CC(C)c1ccc(Cn2c(CCNC(=O)C)nc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B19 compound treatment 0.268 0.0135 0.42 0.266 0.0131 0.48 0.6378 0.9982 3033337 ChemDiv3_011305 CNC(=O)Nc1ccc2snnc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B20 compound treatment 0.253 -0.00147 -0.05 0.269 0.0161 0.59 0.3829 0.6498 1332733 ChemDiv3_011306 OC(=O)Cn1nnc(n1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B21 compound treatment 0.244 -0.0105 -0.33 0.244 -0.00887 -0.32 -0.46 -1.0 3121012 ChemDiv3_011307 O=C(NC1=NCCS1)Nc2ccc3snnc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B22 compound treatment 0.27 0.0155 0.49 0.268 0.0151 0.55 0.7336 0.9981 1020992 ChemDiv3_011308 CN1CCN(CC1)C(=O)c2ccc(N)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B23 mock treatment 0.268 0.0135 0.42 0.25 -0.00287 -0.1 0.2258 0.5175 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 B24 positive control 0.001 -0.253 -7.94 0.0 -0.253 -9.21 -12.1228 -0.9973 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C01 compound treatment 0.247 -0.00747 -0.23 0.243 -0.00987 -0.36 -0.4194 -0.9784 3121013 ChemDiv3_011309 O=C(CC(=O)Nc1ccccn1)Nc2ccc3nc4CCCCCn4c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C02 compound treatment 0.25 -0.00447 -0.14 0.266 0.0131 0.48 0.2392 0.4802 3121014 ChemDiv3_011310 CCCNC(=O)C(C)n1c2ccccc2c3cnn(C)c(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C03 compound treatment 0.238 -0.0165 -0.52 0.249 -0.00387 -0.14 -0.4642 -0.8684 3033345 ChemDiv3_011311 COc1ccc(Cl)cc1NC(=O)CN2C(=O)CC(c3ccccc3)S(=O)(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C04 compound treatment 0.271 0.0165 0.52 0.309 0.0561 2.04 1.8113 0.8591 3121015 ChemDiv3_011312 CN(CC(=O)N1CCCCC1)c2nn3c(=O)cc(C)nc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C05 compound treatment 0.251 -0.00347 -0.11 0.262 0.00913 0.33 0.1584 0.4528 3121016 ChemDiv3_011313 CCC(C(=O)NC1CCCC1)n2c(SCc3ccc(C)cc3)nc4ccncc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C06 compound treatment 0.268 0.0135 0.42 0.274 0.0211 0.77 0.8438 0.9605 3033350 ChemDiv3_011314 CCc1nn(CCCC(=O)N(C)Cc2ccccc2)c(=O)c3cc4occc4n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C07 compound treatment 0.193 -0.0615 -1.92 0.21 -0.0429 -1.56 -2.4647 -0.9946 3121197 ChemDiv3_011315 FC(F)(F)c1cccc(CSc2nc3ccncc3n2CC(=O)NCCC4=CCCCC4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C08 compound treatment 0.27 0.0155 0.49 0.263 0.0101 0.37 0.6048 0.9907 3121198 ChemDiv3_011316 CCc1nn(Cc2ccccc2)c(=O)c3cc4cc(C)ccc4n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C09 compound treatment 0.25 -0.00447 -0.14 0.253 1.33E-4 0.0 -0.0955 -0.6822 3121199 ChemDiv3_011317 Cc1c(CNCc2ccc(C)cc2)c(C(=O)O)c(C)n1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C10 compound treatment 0.262 0.00753 0.24 0.268 0.0151 0.55 0.5564 0.9283 3033421 ChemDiv3_011318 CC(C)NC(=O)Cn1c(C)c2cnn(c3ccccc3)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C11 compound treatment 0.284 0.0295 0.92 0.273 0.0201 0.73 1.1723 0.9934 3121200 ChemDiv3_011319 CCCNC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C12 compound treatment 0.25 -0.00447 -0.14 0.28 0.0271 0.99 0.5997 0.601 3033423 ChemDiv3_011320 CCN(CC)C(=O)Cn1ncc2c(C)n(Cc3ccccc3F)c(C)c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C13 compound treatment 0.285 0.0305 0.96 0.247 -0.00587 -0.21 0.525 0.5359 3121201 ChemDiv3_011321 CCN(Cc1ccccc1)C(=O)Cn2ncc3c4ccccc4n(Cc5c(C)cc(C)cc5C)c3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C14 compound treatment 0.226 -0.0285 -0.89 0.108 -0.145 -5.27 -4.3602 -0.815 3121202 ChemDiv3_011322 CCOc1ccc(cc1)c2cc(NC(=O)Nc3ccc(F)cc3)c(s2)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C15 compound treatment 0.28 0.0255 0.8 0.205 -0.0479 -1.74 -0.6671 -0.3479 3033427 ChemDiv3_011323 CNC(=O)Cn1cc2CC(C)CCc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C16 compound treatment 0.252 -0.00247 -0.08 0.248 -0.00487 -0.18 -0.1799 -0.9307 3121203 ChemDiv3_011324 O=C(NCCN1CCC(Cc2ccccc2)CC1)c3ccc(s3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C17 compound treatment 0.262 0.00753 0.24 0.269 0.0161 0.59 0.5822 0.9197 3033430 ChemDiv3_011325 O=C(N1CCCCC1)c2cnn(c2n3cccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C18 compound treatment 0.219 -0.0355 -1.11 0.218 -0.0349 -1.27 -1.683 -0.9978 3121204 ChemDiv3_011326 CSc1ccc(CCNC(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C19 compound treatment 0.277 0.0225 0.71 0.227 -0.0259 -0.94 -0.167 -0.1419 3033431 ChemDiv3_011327 CCOC(=O)N1CCC(CC1)NC(=O)c2c(C)nn(c2n3cccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C20 compound treatment 0.234 -0.0205 -0.64 0.253 1.33E-4 0.0 -0.4497 -0.7017 3121205 ChemDiv3_011328 Fc1ccc(Cn2nnc3c(SCC(=O)OCc4ccccc4)ncnc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C21 compound treatment 0.251 -0.00347 -0.11 0.248 -0.00487 -0.18 -0.2021 -0.9723 3121206 ChemDiv3_011329 CC(C)NC(=O)Cn1c2ccccc2c3cn[nH]c(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C22 compound treatment 0.275 0.0205 0.64 0.278 0.0251 0.92 1.1018 0.9851 3033502 ChemDiv3_011330 CCOC(=O)C(C)Sc1ncnc2n(nnc12)c3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C23 mock treatment 0.277 0.0225 0.71 0.257 0.00413 0.15 0.6054 0.8391 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 C24 positive control 0.002 -0.252 -7.91 0.001 -0.252 -9.17 -12.0749 -0.9973 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D01 compound treatment 0.242 -0.0125 -0.39 0.241 -0.0119 -0.43 -0.5816 -0.9987 3121207 ChemDiv3_011331 CC(C)NC(=O)CCc1c(C)nc2c3c(C)cc(C)nc3nn2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D02 compound treatment 0.227 -0.0275 -0.86 0.237 -0.0159 -0.58 -1.0167 -0.9813 3033506 ChemDiv3_011332 CC1CCCCN1CCn2cnc3c4cc(C)ccc4[nH]c3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D03 compound treatment 0.258 0.00353 0.11 0.257 0.00413 0.15 0.1847 0.9886 3121208 ChemDiv3_011333 COc1ccc(cc1)C(CC(=O)Nc2cc(OC)cc(OC)c2)n3cccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D04 compound treatment 0.194 -0.0605 -1.89 0.203 -0.0499 -1.82 -2.6228 -0.9998 3121209 ChemDiv3_011334 CCn1cc(/C=C(\NC(=O)c2ccccc2Cl)/C(=O)N3CCc4ccccc34)c5ccccc15 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D05 compound treatment 0.265 0.0105 0.33 0.267 0.0141 0.51 0.5971 0.9769 3033508 ChemDiv3_011335 Cc1nc(CNS(=O)(=O)c2cccs2)cs1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D06 compound treatment 0.265 0.0105 0.33 0.282 0.0291 1.06 0.9833 0.8852 3033510 ChemDiv3_011336 COc1ccc(OCCn2c(=O)oc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D07 compound treatment 0.255 5.33E-4 0.02 0.268 0.0151 0.55 0.4014 0.7282 3121210 ChemDiv3_011337 Cc1nc(CCNS(=O)(=O)c2cccs2)cs1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D08 compound treatment 0.242 -0.0125 -0.39 0.236 -0.0169 -0.61 -0.7103 -0.9761 3033513 ChemDiv3_011338 Cc1ccc(C)c(CSCc2nc3ccccc3[nH]2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D09 compound treatment 0.252 -0.00247 -0.08 0.248 -0.00487 -0.18 -0.1799 -0.9307 3121211 ChemDiv3_011339 Cc1nn(c2ccc(C)cc2)c3nc(C)c(CCC(=O)NCc4cccs4)c(C)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D10 compound treatment 0.254 -4.67E-4 -0.01 0.259 0.00613 0.22 0.1476 0.6594 3033516 ChemDiv3_011340 CCn1c(nc2ccccc12)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D11 compound treatment 0.277 0.0225 0.71 0.261 0.00813 0.3 0.7083 0.9257 3121212 ChemDiv3_011341 CCCC(=O)NCc1cn2ccsc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D12 compound treatment 0.248 -0.00647 -0.2 0.145 -0.108 -3.93 -2.9204 -0.7426 3121213 ChemDiv3_011342 O=C(NCCc1nc2ccccc2n1Cc3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D13 compound treatment 0.273 0.0185 0.58 0.124 -0.129 -4.69 -2.9075 -0.615 3033594 ChemDiv3_011343 CCCS(=O)(=O)NCc1cn2c(C)csc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D14 compound treatment 0.245 -0.00947 -0.3 0.258 0.00513 0.19 -0.0774 -0.221 3121214 ChemDiv3_011344 CC(=C)Cn1c(nc2ccccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D15 compound treatment 0.275 0.0205 0.64 0.258 0.00513 0.19 0.5868 0.8764 3121215 ChemDiv3_011345 CCCN(C1=NC2CS(=O)(=O)CC2S1)c3ccccc3F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D16 compound treatment 0.274 0.0195 0.61 0.272 0.0191 0.7 0.9251 0.9979 3033600 ChemDiv3_011346 CC(=O)NCc1nc2ccccc2n1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D17 compound treatment 0.244 -0.0105 -0.33 0.257 0.00413 0.15 -0.1253 -0.3475 3121216 ChemDiv3_011347 CCn1c(C)c(CCC(=O)N2CCCC2)c(=O)n3nc(cc13)c4ccccc4OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D18 compound treatment 0.257 0.00253 0.08 0.204 -0.0489 -1.78 -1.2021 -0.6749 3033603 ChemDiv3_011348 CC(=O)NCCc1nc2ccccc2n1CCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D19 compound treatment 0.273 0.0185 0.58 0.214 -0.0389 -1.42 -0.5903 -0.3859 3033605 ChemDiv3_011349 CNC(=O)c1ccc2snnc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D20 compound treatment 0.261 0.00653 0.2 0.275 0.0221 0.81 0.7145 0.8594 3121217 ChemDiv3_011350 Nc1ccc(cc1)n2cnnn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D21 compound treatment 0.218 -0.0365 -1.14 0.22 -0.0329 -1.2 -1.6537 -0.9997 3121218 ChemDiv3_011351 CC1CN(C(=O)Nc2ccc3snnc3c2)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D22 compound treatment 0.256 0.00153 0.05 0.26 0.00713 0.26 0.2176 0.8239 3033610 ChemDiv3_011352 FC(F)(F)c1ccc(nc1)N2CCN(CC2)C(=O)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D23 mock treatment 0.225 -0.0295 -0.92 0.254 0.00113 0.04 -0.6233 -0.6748 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 D24 positive control 0.001 -0.253 -7.94 0.0 -0.253 -9.21 -12.1228 -0.9973 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E01 compound treatment 0.195 -0.0595 -1.86 0.187 -0.0659 -2.4 -3.0126 -0.9922 3121219 ChemDiv3_011353 COc1ccc(cc1)N2C(c3c(C2=O)n(C)c4ccccc34)c5cccc(OC)c5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E02 compound treatment 0.255 5.33E-4 0.02 0.268 0.0151 0.55 0.4014 0.7282 3121220 ChemDiv3_011354 CNC(=O)C(C)n1c2ccccc2c3cn[nH]c(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E03 compound treatment 0.271 0.0165 0.52 0.273 0.0201 0.73 0.8845 0.9855 3033674 ChemDiv3_011355 FC(F)(F)c1ccccc1NC(=O)CN2C(=O)CC(c3ccccc3)S(=O)(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E04 compound treatment 0.269 0.0145 0.46 0.259 0.00613 0.22 0.4797 0.9463 3121221 ChemDiv3_011356 Cc1nn(CC(=O)NCC2CCCO2)c(=O)c3cc4occc4n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E05 compound treatment 0.242 -0.0125 -0.39 0.242 -0.0109 -0.4 -0.5558 -1.0 3033676 ChemDiv3_011357 Cc1cc(C)c(Cn2c(SCc3cccc(F)c3)nc4ccncc24)c(C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E06 compound treatment 0.256 0.00153 0.05 0.254 0.00113 0.04 0.0631 0.9972 3121222 ChemDiv3_011358 CCOc1ccc(NC(=O)CCCn2nc(CC)n3c4ccoc4cc3c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E07 compound treatment 0.238 -0.0165 -0.52 0.257 0.00413 0.15 -0.2582 -0.4807 3121223 ChemDiv3_011359 CC(C)CCNC(=O)Cn1c(SCc2c(F)cccc2Cl)nc3ccncc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E08 compound treatment 0.253 -0.00147 -0.05 0.25 -0.00287 -0.1 -0.1063 -0.932 3121224 ChemDiv3_011360 Cn1c(cc2oc3ccccc3c12)C(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E09 compound treatment 0.238 -0.0165 -0.52 0.241 -0.0119 -0.43 -0.6701 -0.9961 3121225 ChemDiv3_011361 CC(NCc1c(C)n(Cc2ccccc2)c(C)c1C(=O)O)C3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E10 compound treatment 0.26 0.00553 0.17 0.263 0.0101 0.37 0.3834 0.9406 3033681 ChemDiv3_011362 CCC(C(=O)Nc1ccc(OC)c(OC)c1)n2c(C)c3cnn(c4ccccc4)c(=O)c3c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E11 compound treatment 0.267 0.0125 0.39 0.194 -0.0589 -2.14 -1.2381 -0.5682 3121401 ChemDiv3_011363 O=C(Cn1ncc2c3ccccc3n(Cc4ccccc4)c2c1=O)N5CCOCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E12 compound treatment 0.246 -0.00847 -0.27 0.246 -0.00687 -0.25 -0.3643 -0.9996 3033685 ChemDiv3_011364 Cc1n(Cc2ccccc2F)c(C)c3c(=O)n(CC(=O)N4CCC5(CC4)OCCO5)ncc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E13 compound treatment 0.269 0.0145 0.46 0.239 -0.0139 -0.5 -0.0352 -0.0518 3121402 ChemDiv3_011365 NC(=O)C1CCN(CC1)C(=O)Cn2ncc3c4ccccc4n(Cc5ccc(F)cc5)c3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E14 compound treatment 0.226 -0.0285 -0.89 0.24 -0.0129 -0.47 -0.9616 -0.9549 3033687 ChemDiv3_011366 O=c1[nH]cnc2cc(sc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E15 compound treatment 0.278 0.0235 0.74 0.262 0.00913 0.33 0.7562 0.9354 3121403 ChemDiv3_011367 CCCCN(C)C(=O)Cn1cc2CCCCCc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E16 compound treatment 0.252 -0.00247 -0.08 0.251 -0.00187 -0.07 -0.1027 -0.998 3033689 ChemDiv3_011368 CCOC(=O)c1cccc(NC(=O)c2ccc(s2)c3ccccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E17 compound treatment 0.242 -0.0125 -0.39 0.195 -0.0579 -2.11 -1.7659 -0.8241 3121404 ChemDiv3_011369 O=C(NCc1ccccc1)c2cnn(c2n3cccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E18 compound treatment 0.236 -0.0185 -0.58 0.155 -0.0979 -3.56 -2.9286 -0.8112 3121405 ChemDiv3_011370 COc1ccccc1NC(=O)CSc2ncnc3n(Cc4ccccc4)nnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E19 compound treatment 0.265 0.0105 0.33 0.261 0.00813 0.3 0.4426 0.9986 3121406 ChemDiv3_011371 COc1cc(OC)c(NC(=O)c2c(C)nn(c2n3cccc3)c4ccccc4)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E20 compound treatment 0.182 -0.0725 -2.27 0.252 -8.67E-4 -0.03 -1.6269 -0.7169 3033749 ChemDiv3_011372 Fc1ccc(Cn2nnc3c(SCC(=O)c4ccccc4)ncnc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E21 compound treatment 0.234 -0.0205 -0.64 0.242 -0.0109 -0.4 -0.733 -0.9731 3121407 ChemDiv3_011373 CC1CCC(CC1)NC(=O)Cn2c3ccccc3c4cn[nH]c(=O)c24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E22 compound treatment 0.273 0.0185 0.58 0.272 0.0191 0.7 0.903 0.9959 3033752 ChemDiv3_011374 OC(=O)CCc1nc2ncccc2c(=O)n1Cc3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E23 mock treatment 0.265 0.0105 0.33 0.252 -8.67E-4 -0.03 0.2109 0.6365 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 E24 positive control 0.004 -0.25 -7.84 0.0 -0.253 -9.21 -12.0564 -0.9968 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F01 compound treatment 0.114 -0.14 -4.4 0.157 -0.0959 -3.49 -5.5785 -0.9934 3121408 ChemDiv3_011375 Cc1cc(C)c2c(nn3c(C)c(CCC(=O)NCCc4ccccc4)c(C)nc23)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F02 compound treatment 0.23 -0.0245 -0.77 0.257 0.00413 0.15 -0.4353 -0.5575 3033756 ChemDiv3_011376 CCC1CCCN1Cn2cnc3c4cc(C)ccc4[nH]c3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F03 compound treatment 0.261 0.00653 0.2 0.231 -0.0219 -0.8 -0.4183 -0.5089 3121409 ChemDiv3_011377 COc1ccc(NC(=O)C(C)n2cccc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F04 compound treatment 0.262 0.00753 0.24 0.275 0.0221 0.81 0.7367 0.8773 3121410 ChemDiv3_011378 CCn1c(CCNC(=O)C2CCCCC2)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F05 compound treatment 0.237 -0.0175 -0.55 0.231 -0.0219 -0.8 -0.9497 -0.9832 3033761 ChemDiv3_011379 Cc1ccc(c(C)c1)S(=O)(=O)NCc2csc(n2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F06 compound treatment 0.25 -0.00447 -0.14 0.254 0.00113 0.04 -0.0697 -0.4781 3121411 ChemDiv3_011380 CC(C)Oc1ccccc1Cn2c(=O)oc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F07 compound treatment 0.255 5.33E-4 0.02 0.276 0.0231 0.84 0.6074 0.721 3033762 ChemDiv3_011381 Cc1nc(CCNS(=O)(=O)c2ccc(C)cc2)cs1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F08 compound treatment 0.196 -0.0585 -1.83 0.256 0.00313 0.11 -1.2139 -0.6618 1240157 ChemDiv3_011382 CC(SCc1nc2ccccc2[nH]1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F09 compound treatment 0.245 -0.00947 -0.3 0.209 -0.0439 -1.6 -1.339 -0.8243 3121412 ChemDiv3_011383 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3)Nc4cccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F10 compound treatment 0.239 -0.0155 -0.48 0.191 -0.0619 -2.25 -1.9353 -0.8399 3033767 ChemDiv3_011384 CC(C)Cc1ccc(cc1)C(C)c2nc3ccccc3n2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F11 compound treatment 0.245 -0.00947 -0.3 0.258 0.00513 0.19 -0.0774 -0.221 3121413 ChemDiv3_011385 CC(C)(C)CC(=O)NCc1cn2ccsc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F12 compound treatment 0.22 -0.0345 -1.08 0.277 0.0241 0.88 -0.1418 -0.1019 3034195 ChemDiv3_011386 Cn1c(CCCO)nc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F13 compound treatment 0.278 0.0235 0.74 0.245 -0.00787 -0.29 0.3185 0.4029 3121414 ChemDiv3_011387 Cc1ccc(cc1)c2nc3ncccn3c2NC(=O)C4CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F14 compound treatment 0.222 -0.0325 -1.02 0.238 -0.0149 -0.54 -1.1016 -0.9565 3034197 ChemDiv3_011388 C(c1ccccc1)n2c(nc3ccccc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F15 compound treatment 0.269 0.0145 0.46 0.249 -0.00387 -0.14 0.2222 0.4665 3121415 ChemDiv3_011389 Cc1nn2c(C)c(CC(=O)Nc3cc(C)ccc3C)c(C)nc2c1c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F16 compound treatment 0.273 0.0185 0.58 0.223 -0.0299 -1.09 -0.3586 -0.2909 3034200 ChemDiv3_011390 CCCC(=O)NCc1nc2ccccc2n1C(C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F17 compound treatment 0.246 -0.00847 -0.27 0.256 0.00313 0.11 -0.1068 -0.37 3121416 ChemDiv3_011391 CC1CCN(CC1)C(=O)CCc2c(C)nc3n(C)nc(C)c3c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F18 compound treatment 0.194 -0.0605 -1.89 0.266 0.0131 0.48 -1.0007 -0.5124 3034205 ChemDiv3_011392 CC(=O)NCCc1nc2ccccc2n1CCOc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F19 compound treatment 0.193 -0.0615 -1.92 0.267 0.0141 0.51 -0.9971 -0.5005 3121417 ChemDiv3_011393 CCc1ccccc1NC(=O)c2ccc3snnc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F20 compound treatment 0.261 0.00653 0.2 0.276 0.0231 0.84 0.7403 0.854 3034210 ChemDiv3_011394 Cc1cc(C)n(CCC(=O)O)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F21 compound treatment 0.243 -0.0115 -0.36 0.244 -0.00887 -0.32 -0.4822 -0.9986 3121418 ChemDiv3_011395 CC1(CC2CC(C)(C)C1)CN2C(=O)Nc3ccc4snnc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F22 compound treatment 0.272 0.0175 0.55 0.242 -0.0109 -0.4 0.1084 0.1602 3121419 ChemDiv3_011396 CCOc1ccc(NC(=O)N2CC(C)OC(C)C2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F23 mock treatment 0.268 0.0135 0.42 0.202 -0.0509 -1.85 -1.01 -0.5316 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 F24 positive control 0.001 -0.253 -7.94 0.0 -0.253 -9.21 -12.1228 -0.9973 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G01 compound treatment 0.248 -0.00647 -0.2 0.224 -0.0289 -1.05 -0.8864 -0.8281 3034280 ChemDiv3_011397 CCN1C(=O)CCS(=O)(=O)c2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G02 compound treatment 0.256 0.00153 0.05 0.218 -0.0349 -1.27 -0.8638 -0.6799 3121420 ChemDiv3_011398 CCC(C(=O)NCc1ccccc1)n2c3ccccc3c4cn[nH]c(=O)c24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G03 compound treatment 0.269 0.0145 0.46 0.276 0.0231 0.84 0.9174 0.9582 3121421 ChemDiv3_011399 O=C(CN1C(=O)CC(c2ccccc2)S(=O)(=O)c3ccccc13)NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G04 compound treatment 0.277 0.0225 0.71 0.276 0.0231 0.84 1.0945 0.9961 3034289 ChemDiv3_011400 CCc1nn(CC(=O)NC2CC2)c(=O)c3cc4occc4n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G05 compound treatment 0.234 -0.0205 -0.64 0.242 -0.0109 -0.4 -0.733 -0.9731 3121422 ChemDiv3_011401 CCC(C(=O)Nc1ccccc1F)n2c(SCc3ccc(F)cc3)nc4ccncc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G06 compound treatment 0.261 0.00653 0.2 0.267 0.0141 0.51 0.5086 0.9183 3034293 ChemDiv3_011402 O=C(CCCn1ncn2c3ccoc3cc2c1=O)NCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G07 compound treatment 0.202 -0.0525 -1.64 0.203 -0.0499 -1.82 -2.4456 -0.9988 3034296 ChemDiv3_011403 Cc1ccccc1NC(=O)Nc2cc3sccc3n2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G08 compound treatment 0.268 0.0135 0.42 0.229 -0.0239 -0.87 -0.3148 -0.3256 3121423 ChemDiv3_011404 Cn1c(cc2oc3ccccc3c12)C(=O)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G09 compound treatment 0.272 0.0175 0.55 0.14 -0.113 -4.11 -2.5177 -0.6072 3121424 ChemDiv3_011405 CC(CCc1ccccc1)NCc2c(C)n(Cc3ccc(C)cc3)c(C)c2C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G10 compound treatment 0.257 0.00253 0.08 0.266 0.0131 0.48 0.3942 0.8133 3034299 ChemDiv3_011406 CN(Cc1ccccc1)C(=O)CCCn2c(C)c3cnn(c4ccccc4)c(=O)c3c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G11 compound treatment 0.218 -0.0365 -1.14 0.251 -0.00187 -0.07 -0.8555 -0.7479 3121425 ChemDiv3_011407 COc1cccc(NC(=O)Cn2ncc3c4ccccc4n(Cc5ccccc5)c3c2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G12 compound treatment 0.258 0.00353 0.11 0.279 0.0261 0.95 0.7511 0.784 3121426 ChemDiv3_011408 COC(=O)c1ccc(c2ccco2)n1Cc3nc(oc3C)c4ccccc4F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G13 compound treatment 0.269 0.0145 0.46 0.227 -0.0259 -0.94 -0.3442 -0.329 3034302 ChemDiv3_011409 CNC(=O)Cn1ncc2c3ccccc3n(Cc4ccccc4F)c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G14 compound treatment 0.236 -0.0185 -0.58 0.241 -0.0119 -0.43 -0.7144 -0.9897 3121427 ChemDiv3_011410 CCOc1ccc(cc1)c2cc3[nH]c(=O)n(c4ccccc4C(F)(F)F)c(=O)c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G15 compound treatment 0.286 0.0315 0.99 0.178 -0.0749 -2.73 -1.2294 -0.424 3033183 ChemDiv3_011411 O=C(Cn1cc2CCCCCc2n1)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G16 compound treatment 0.239 -0.0155 -0.48 0.262 0.00913 0.33 -0.1073 -0.1827 3121428 ChemDiv3_011412 CN(Cc1ccccc1)C(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G17 compound treatment 0.252 -0.00247 -0.08 0.262 0.00913 0.33 0.1805 0.5288 3033185 ChemDiv3_011413 CCCNC(=O)c1cnn(c1n2cccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G18 compound treatment 0.171 -0.0835 -2.61 0.253 1.33E-4 0.0 -1.8447 -0.7058 3121600 ChemDiv3_011414 O=C(CSc1ncnc2n(Cc3ccccc3)nnc12)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G19 compound treatment 0.274 0.0195 0.61 0.261 0.00813 0.3 0.6419 0.9446 3121601 ChemDiv3_011415 COC(=O)c1ccccc1NC(=O)c2c(C)nn(c2n3cccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G20 compound treatment 0.237 -0.0175 -0.55 0.248 -0.00487 -0.18 -0.512 -0.8906 3033190 ChemDiv3_011416 Cc1ccc(cc1)n2nnc3c(SCC(=O)N4CCCC4)ncnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G21 compound treatment 0.258 0.00353 0.11 0.194 -0.0589 -2.14 -1.4374 -0.6697 3121602 ChemDiv3_011417 O=C(Cn1c2ccccc2c3cn[nH]c(=O)c13)NCCC4=CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G22 compound treatment 0.273 0.0185 0.58 0.274 0.0211 0.77 0.9545 0.9903 3033194 ChemDiv3_011418 COc1ccc(Cn2c(CCC(=O)NCCC3=CCCCC3)nc4ncccc4c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G23 mock treatment 0.26 0.00553 0.17 0.266 0.0131 0.48 0.4607 0.9057 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 G24 positive control 0.002 -0.252 -7.91 0.0 -0.253 -9.21 -12.1007 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H01 compound treatment 0.234 -0.0205 -0.64 0.137 -0.116 -4.22 -3.4364 -0.8053 3121603 ChemDiv3_011419 Cc1ccc(NC(=O)CCc2c(C)nc3c4c(C)cc(C)nc4nn3c2C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H02 compound treatment 0.231 -0.0235 -0.73 0.23 -0.0229 -0.83 -1.1083 -0.9981 3121604 ChemDiv3_011420 COc1ccc2[nH]c3c(=O)n(CCc4ccc(Cl)cc4)cnc3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H03 compound treatment 0.261 0.00653 0.2 0.267 0.0141 0.51 0.5086 0.9183 3033200 ChemDiv3_011421 CCc1ccc(NC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H04 compound treatment 0.267 0.0125 0.39 0.279 0.0261 0.95 0.9504 0.9233 3033269 ChemDiv3_011422 Cc1ccccc1OCCn2c(CCCNC(=O)C3CCCCC3)nc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H05 compound treatment 0.255 5.33E-4 0.02 0.264 0.0111 0.41 0.2985 0.7356 3121605 ChemDiv3_011423 COc1ccc(cc1OC)S(=O)(=O)NCc2csc(n2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H06 compound treatment 0.153 -0.101 -3.18 0.237 -0.0159 -0.58 -2.6552 -0.8222 3033273 ChemDiv3_011424 C=Cn1c2ccccc2c3nc4ccccc4nc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H07 compound treatment 0.254 -4.67E-4 -0.01 0.219 -0.0339 -1.23 -0.8823 -0.7154 3121606 ChemDiv3_011425 CCS(=O)(=O)NCCc1csc(n1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H08 compound treatment 0.234 -0.0205 -0.64 0.179 -0.0739 -2.69 -2.355 -0.8518 3033278 ChemDiv3_011426 C(CC1CCCCC1)SCc2nc3ccccc3[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H09 compound treatment 0.265 0.0105 0.33 0.245 -0.00787 -0.29 0.0307 0.0702 3121607 ChemDiv3_011427 CCN(C(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H10 compound treatment 0.115 -0.139 -4.37 0.269 0.0161 0.59 -2.6727 -0.6065 3033281 ChemDiv3_011428 Cc1ccc(C)c(Cn2c(CO)nc3ccccc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H11 compound treatment 0.269 0.0145 0.46 0.263 0.0101 0.37 0.5827 0.9946 3121608 ChemDiv3_011429 O=C(NCc1cn2ccsc2n1)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H12 compound treatment 0.25 -0.00447 -0.14 0.278 0.0251 0.92 0.5482 0.5922 1110029 ChemDiv3_011430 Cn1c(CO)nc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H13 compound treatment 0.276 0.0215 0.67 0.246 -0.00687 -0.25 0.3 0.4172 3121609 ChemDiv3_011431 Cc1ccc(cc1)c2nc3ncccn3c2NC(=O)c4cccc(c4)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H14 compound treatment 0.256 0.00153 0.05 0.213 -0.0399 -1.45 -0.9925 -0.6833 1582718 ChemDiv3_011432 COc1ccc(cc1OC)c2nc3ccccc3n2CCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H15 compound treatment 0.275 0.0205 0.64 0.261 0.00813 0.3 0.6641 0.9381 3033354 ChemDiv3_011433 COC(=O)C(NC(=O)Cc1c(C)nc2c(c(C)nn2c1C)c3ccccc3)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H16 compound treatment 0.246 -0.00847 -0.27 0.253 1.33E-4 0.0 -0.184 -0.694 3121610 ChemDiv3_011434 Clc1ccc(Cn2c(CNC(=O)COc3ccccc3)nc4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H17 compound treatment 0.109 -0.145 -4.56 0.249 -0.00387 -0.14 -3.3205 -0.7286 3033358 ChemDiv3_011435 COc1cccc(NC(=O)CCn2nc(c3ccccc3OC)c4c(C)cc(C)nc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H18 compound treatment 0.217 -0.0375 -1.17 0.231 -0.0219 -0.8 -1.3926 -0.9822 3121611 ChemDiv3_011436 Cc1ccc2[nH]c(Sc3cccc(Cl)c3)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H19 compound treatment 0.257 0.00253 0.08 0.254 0.00113 0.04 0.0853 0.9536 3121612 ChemDiv3_011437 CSc1ccc(CCNC(=O)c2ccc3snnc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H20 compound treatment 0.26 0.00553 0.17 0.186 -0.0669 -2.43 -1.5991 -0.6551 1228192 ChemDiv3_011438 CC(C(=O)O)n1nnc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H21 compound treatment 0.254 -4.67E-4 -0.01 0.243 -0.00987 -0.36 -0.2644 -0.7353 3121613 ChemDiv3_011439 OC(=O)CC1(Cc2nc(no2)c3ccc(Cl)cc3)CCCC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H22 compound treatment 0.256 0.00153 0.05 0.255 0.00213 0.08 0.0889 0.9733 3121614 ChemDiv3_011440 Cc1nc2cc(C)c(C)cc2n1CCCNC(=O)NC3(C[C@H]4C[C@@H]5C[C@H](C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H23 mock treatment 0.219 -0.0355 -1.11 0.254 0.00113 0.04 -0.7561 -0.6804 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 H24 positive control 0.003 -0.251 -7.87 0.001 -0.252 -9.17 -12.0528 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I01 compound treatment 0.244 -0.0105 -0.33 0.244 -0.00887 -0.32 -0.46 -1.0 3121615 ChemDiv3_011441 O=C1CCS(=O)(=O)c2ccccc2N1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I02 compound treatment 0.251 -0.00347 -0.11 0.263 0.0101 0.37 0.1841 0.4788 3121616 ChemDiv3_011442 CCC(C(=O)NC1CCC(C)CC1)n2c3ccccc3c4cn[nH]c(=O)c24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I03 compound treatment 0.233 -0.0215 -0.67 0.239 -0.0139 -0.5 -0.8323 -0.9901 3033437 ChemDiv3_011443 CCCC(=O)N1CCC(CC1)(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I04 compound treatment 0.239 -0.0155 -0.48 0.25 -0.00287 -0.1 -0.4163 -0.8402 3121617 ChemDiv3_011444 CCc1nn(CC(=O)NCCc2ccc(cc2)S(=O)(=O)N)c(=O)c3cc4occc4n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I05 compound treatment 0.209 -0.0455 -1.42 0.21 -0.0429 -1.56 -2.1104 -0.9989 3033442 ChemDiv3_011445 COc1ccc(cc1)c2nc(Cn3c(SCc4cc(C)ccc4C)nc5ccncc35)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I06 compound treatment 0.267 0.0125 0.39 0.236 -0.0169 -0.61 -0.1567 -0.2151 3121618 ChemDiv3_011446 CC1CCCCC1NC(=O)CCCn2ncn3c4ccoc4cc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I07 compound treatment 0.25 -0.00447 -0.14 0.218 -0.0349 -1.27 -0.9966 -0.7803 3121619 ChemDiv3_011447 Cc1cccc(Cn2c(SCc3ccc(cc3)C(=O)N4CCCCC4)nc5ccncc25)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I08 compound treatment 0.228 -0.0265 -0.83 0.248 -0.00487 -0.18 -0.7113 -0.8393 3033446 ChemDiv3_011448 CCCNC(=O)c1cc2oc3ccccc3c2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I09 compound treatment 0.154 -0.1 -3.15 0.241 -0.0119 -0.43 -2.5301 -0.7967 3121620 ChemDiv3_011449 Cn1c2ccccc2c3cnn(CC(=O)N4CCCC4)c(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I10 compound treatment 0.261 0.00653 0.2 0.268 0.0151 0.55 0.5343 0.909 3033449 ChemDiv3_011450 Cc1n(CCCC(=O)NC2CCCCCC2)c(C)c3c(=O)n(ncc13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I11 compound treatment 0.267 0.0125 0.39 0.257 0.00413 0.15 0.3839 0.9134 3121621 ChemDiv3_011451 CCCNC(=O)Cn1ncc2c3ccccc3n(Cc4ccccc4)c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I12 compound treatment 0.25 -0.00447 -0.14 0.279 0.0261 0.95 0.5739 0.5968 3121622 ChemDiv3_011452 COC(=O)c1ccc(c2ccco2)n1CC(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I13 compound treatment 0.279 0.0245 0.77 0.211 -0.0419 -1.52 -0.5347 -0.3132 3033452 ChemDiv3_011453 O=C(Cn1cc2CCCCc2n1)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I14 compound treatment 0.217 -0.0375 -1.17 0.278 0.0251 0.92 -0.1825 -0.1226 3034692 ChemDiv3_011454 CC(C)(C)OC(=O)NCc1nc(N)n[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I15 compound treatment 0.269 0.0145 0.46 0.262 0.00913 0.33 0.557 0.9881 3034693 ChemDiv3_011455 CCCNC(=O)Cn1cc2CCCCCc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I16 compound treatment 0.153 -0.101 -3.18 0.265 0.0121 0.44 -1.9343 -0.603 3034694 ChemDiv3_011456 O=C(N1CCCC1)c2cc3CS(=O)(=O)c4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I17 compound treatment 0.254 -4.67E-4 -0.01 0.261 0.00813 0.3 0.1991 0.6714 3034695 ChemDiv3_011457 O=C(NCCc1ccccc1)c2cnn(c2n3cccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I18 compound treatment 0.264 0.00953 0.3 0.263 0.0101 0.37 0.472 0.9945 3034696 ChemDiv3_011458 COc1ccc(CCNC(=O)CSc2ncnc3n(Cc4ccccc4)nnc23)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I19 compound treatment 0.275 0.0205 0.64 0.258 0.00513 0.19 0.5868 0.8764 3034697 ChemDiv3_011459 Cc1ccc(C)c(NC(=O)C2CCCN(C2)C(=O)c3cnn(c3n4cccc4)c5ccccc5)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I20 compound treatment 0.245 -0.00947 -0.3 0.218 -0.0349 -1.27 -1.1073 -0.8494 3034698 ChemDiv3_011460 Cc1ccc(cc1)n2nnc3c(SCC(=O)NCc4ccccc4Cl)ncnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I21 compound treatment 0.241 -0.0135 -0.42 0.231 -0.0219 -0.8 -0.8612 -0.9558 3121623 ChemDiv3_011461 CC1CC(C)CN(CCCNC(=O)Cn2c3ccccc3c4cn[nH]c(=O)c24)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I22 compound treatment 0.224 -0.0305 -0.95 0.239 -0.0139 -0.5 -1.0316 -0.9557 3121624 ChemDiv3_011462 Clc1ccccc1Cn2c(CCC(=O)N3CCN(CC3)c4ccccc4)nc5ncccc5c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I23 mock treatment 0.233 -0.0215 -0.67 0.161 -0.0919 -3.35 -2.8406 -0.8326 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 I24 positive control 0.003 -0.251 -7.87 0.0 -0.253 -9.21 -12.0785 -0.997 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J01 compound treatment 0.235 -0.0195 -0.61 0.235 -0.0179 -0.65 -0.891 -0.9995 3034699 ChemDiv3_011463 CCc1ccc(NC(=O)CCn2cccc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J02 compound treatment 0.147 -0.107 -3.37 0.164 -0.0889 -3.24 -4.6676 -0.9998 3121625 ChemDiv3_011464 COc1ccc2[nH]c3c(=O)n(CCN4CCC(Cc5ccccc5)CC4)cnc3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J03 compound treatment 0.267 0.0125 0.39 0.275 0.0221 0.81 0.8474 0.9453 3034700 ChemDiv3_011465 Cc1nc2ccc(cc2s1)S(=O)(=O)NCC(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J04 compound treatment 0.207 -0.0475 -1.49 0.219 -0.0339 -1.23 -1.923 -0.9957 3121626 ChemDiv3_011466 CCOc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J05 compound treatment 0.262 0.00753 0.24 0.198 -0.0549 -2.0 -1.2458 -0.6193 3034701 ChemDiv3_011467 O=S(=O)(NCc1csc(n1)c2cccnc2)c3ccc4CCCCc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J06 compound treatment 0.271 0.0165 0.52 0.202 -0.0509 -1.85 -0.9436 -0.4906 3121800 ChemDiv3_011468 CCc1nc2ccccc2n1CCC(=O)N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J07 compound treatment 0.261 0.00653 0.2 0.277 0.0241 0.88 0.766 0.849 3034702 ChemDiv3_011469 O=S(=O)(NCCc1csc(n1)c2cccnc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J08 compound treatment 0.21 -0.0445 -1.39 0.282 0.0291 1.06 -0.2345 -0.134 3121801 ChemDiv3_011470 CCCCn1c(CCCNC(=O)C(C)C)nc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J09 compound treatment 0.261 0.00653 0.2 0.253 1.33E-4 0.0 0.1481 0.7237 3121802 ChemDiv3_011471 O=C(Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J10 compound treatment 0.233 -0.0215 -0.67 0.243 -0.00987 -0.36 -0.7294 -0.9569 3034703 ChemDiv3_011472 Cc1cc2ncn(CCC3CCCCC3)c2cc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J11 compound treatment 0.278 0.0235 0.74 0.264 0.0111 0.41 0.8077 0.9604 3121803 ChemDiv3_011473 FC(F)(F)c1ccccc1C(=O)NCc2cn3ccsc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J12 compound treatment 0.222 -0.0325 -1.02 0.246 -0.00687 -0.25 -0.8957 -0.8555 1279671 ChemDiv3_011474 Cc1ccccc1Cn2c(Cc3ccccc3)nc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J13 compound treatment 0.222 -0.0325 -1.02 0.239 -0.0139 -0.5 -1.0759 -0.9478 3121804 ChemDiv3_011475 CCCCN(C1=NC2CS(=O)(=O)CC2S1)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J14 compound treatment 0.238 -0.0165 -0.52 0.261 0.00813 0.3 -0.1552 -0.261 3034704 ChemDiv3_011476 Cc1ccc(OCCn2c(CC(C)(C)C)nc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J15 compound treatment 0.229 -0.0255 -0.8 0.251 -0.00187 -0.07 -0.6119 -0.7646 3121805 ChemDiv3_011477 Cc1nc2cc(nn2c(C)c1CC(=O)NCc3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J16 compound treatment 0.229 -0.0255 -0.8 0.269 0.0161 0.59 -0.1485 -0.1499 3034705 ChemDiv3_011478 CC(NC(=O)C)c1nc2ccccc2n1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J17 compound treatment 0.24 -0.0145 -0.45 0.247 -0.00587 -0.21 -0.4714 -0.9412 3121806 ChemDiv3_011479 COc1ccccc1c2nn(CCC(=O)NCCc3ccc(Cl)cc3)c4nc(C)cc(C)c24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J18 compound treatment 0.225 -0.0295 -0.92 0.237 -0.0159 -0.58 -1.061 -0.9746 1593064 ChemDiv3_011480 OC(c1nc2ccccc2n1Cc3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J19 compound treatment 0.27 0.0155 0.49 0.241 -0.0119 -0.43 0.0384 0.059 3034706 ChemDiv3_011481 CC(C)c1ccc(NC(=O)c2ccc3snnc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J20 compound treatment 0.264 0.00953 0.3 0.276 0.0231 0.84 0.8067 0.9027 3121807 ChemDiv3_011482 C(N1CCCCC1)c2ccc(cc2)c3nn[nH]n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J21 compound treatment 0.223 -0.0315 -0.99 0.254 0.00113 0.04 -0.6676 -0.6769 3034707 ChemDiv3_011483 COc1ccc(cc1)C2CCCN2C(=O)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J22 compound treatment 0.196 -0.0585 -1.83 0.189 -0.0639 -2.33 -2.9389 -0.993 3121808 ChemDiv3_011484 CC1CC(C)CN(C1)c2ccc3nc4ccc(C)cc4c(=O)n3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J23 mock treatment 0.219 -0.0355 -1.11 0.251 -0.00187 -0.07 -0.8334 -0.749 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 J24 positive control 0.003 -0.251 -7.87 0.0 -0.253 -9.21 -12.0785 -0.997 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K01 compound treatment 0.251 -0.00347 -0.11 0.25 -0.00287 -0.1 -0.1506 -0.9998 3034708 ChemDiv3_011485 CC1CC(=O)N(CC(=O)N)c2ccccc2S1(=O)=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K02 compound treatment 0.262 0.00753 0.24 0.264 0.0111 0.41 0.4535 0.9668 3121809 ChemDiv3_011486 O=C(CCCn1c2ccccc2c3cn[nH]c(=O)c13)NCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K03 compound treatment 0.225 -0.0295 -0.92 0.242 -0.0109 -0.4 -0.9322 -0.9286 3121810 ChemDiv3_011487 CC(C)Cn1c(=O)c2sccc2n3c(=S)sc(c4ccccc4)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K04 compound treatment 0.239 -0.0155 -0.48 0.206 -0.0469 -1.71 -1.5491 -0.8733 3034709 ChemDiv3_011488 CC(C(=O)NC1CCCCCC1)n2nc(C)n3c4ccoc4cc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K05 compound treatment 0.255 5.33E-4 0.02 0.144 -0.109 -3.96 -2.7912 -0.7041 3121811 ChemDiv3_011489 Cc1oc(nc1Cn2c(SCc3cccc(Cl)c3)nc4ccncc24)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K06 compound treatment 0.271 0.0165 0.52 0.219 -0.0339 -1.23 -0.5059 -0.3783 3034710 ChemDiv3_011490 Cc1ccc2c(cc3c(=O)n(CC(=O)N4CCCC4)nc(C)n32)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K07 compound treatment 0.186 -0.0685 -2.14 0.233 -0.0199 -0.72 -2.0275 -0.8961 3121812 ChemDiv3_011491 Cc1cccc(Cn2c(SCc3ccc(cc3)C(=O)NCCN4CCCC4)nc5ccncc25)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K08 compound treatment 0.254 -4.67E-4 -0.01 0.264 0.0111 0.41 0.2763 0.6812 3121813 ChemDiv3_011492 CC(CNC(=O)c1cc2oc3ccccc3c2n1C)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K09 compound treatment 0.251 -0.00347 -0.11 0.25 -0.00287 -0.1 -0.1506 -0.9998 3034711 ChemDiv3_011493 CCCCN(C)C(=O)Cn1ncc2c3ccccc3n(C)c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K10 compound treatment 0.27 0.0155 0.49 0.273 0.0201 0.73 0.8623 0.9801 3121814 ChemDiv3_011494 Cc1n(CCCC(=O)NCCc2ccccc2)c(C)c3c(=O)n(ncc13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K11 compound treatment 0.262 0.00753 0.24 0.24 -0.0129 -0.47 -0.1645 -0.3136 3034712 ChemDiv3_011495 O=C(Cn1ncc2c3ccccc3n(Cc4ccccc4)c2c1=O)NC5CC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K12 compound treatment 0.258 0.00353 0.11 0.235 -0.0179 -0.65 -0.3818 -0.5785 3121815 ChemDiv3_011496 CCCNC(=O)Cn1c(ccc1c2ccco2)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K13 compound treatment 0.241 -0.0135 -0.42 0.253 1.33E-4 0.0 -0.2947 -0.6989 3034713 ChemDiv3_011497 CCc1ccc(NC(=O)Cn2cc3CCCCc3n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K14 compound treatment 0.261 0.00653 0.2 0.279 0.0261 0.95 0.8175 0.8399 3121816 ChemDiv3_011498 Cc1cc(C)n2nc(CNS(=O)(=O)c3cccc4nsnc34)nc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K15 compound treatment 0.238 -0.0165 -0.52 0.269 0.0161 0.59 0.0508 0.065 3121817 ChemDiv3_011499 CN(Cc1ccccc1)C(=O)c2cnn(c2n3cccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K16 compound treatment 0.259 0.00453 0.14 0.259 0.00613 0.22 0.2583 0.9761 3034714 ChemDiv3_011500 CN(C)CCNC(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K17 compound treatment 0.245 -0.00947 -0.3 0.257 0.00413 0.15 -0.1032 -0.3104 3121818 ChemDiv3_011501 O=C(NC1CCCc2ccccc12)c3cnn(c3n4cccc4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K18 compound treatment 0.225 -0.0295 -0.92 0.204 -0.0489 -1.78 -1.9106 -0.9532 3034715 ChemDiv3_011502 C(Sc1ncnc2n(Cc3ccccc3)nnc12)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K19 compound treatment 0.281 0.0265 0.83 0.273 0.0201 0.73 1.1059 0.9981 3121819 ChemDiv3_011503 O=C(Nc1nccs1)C2CCCN(C2)C(=O)c3cnn(c3n4cccc4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K20 compound treatment 0.256 0.00153 0.05 0.273 0.0201 0.73 0.5523 0.7518 3121820 ChemDiv3_011504 Fc1ccc(cc1)n2nnc3c(SCC(=O)N4CCCc5ccccc45)ncnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K21 compound treatment 0.18 -0.0745 -2.33 0.203 -0.0499 -1.82 -2.9328 -0.9923 3034716 ChemDiv3_011505 CC(C(=O)N1CCCCC1)n2c3ccccc3c4cnn(C)c(=O)c24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K22 compound treatment 0.218 -0.0365 -1.14 0.256 0.00313 0.11 -0.7268 -0.6333 3121821 ChemDiv3_011506 CN(C)CCNC(=O)c1cc2CSc3cc(Cl)ccc3-c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K23 mock treatment 0.187 -0.0675 -2.11 0.26 0.00713 0.26 -1.3102 -0.6155 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 K24 positive control 0.002 -0.252 -7.91 0.0 -0.253 -9.21 -12.1007 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L01 compound treatment 0.235 -0.0195 -0.61 0.245 -0.00787 -0.29 -0.6336 -0.9407 3034717 ChemDiv3_011507 O=C(CCn1cccc1)N2CCc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L02 compound treatment 0.251 -0.00347 -0.11 0.259 0.00613 0.22 0.0812 0.3268 3121822 ChemDiv3_011508 CCCN(CCC)CCCn1cnc2c3cc(F)ccc3[nH]c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L03 compound treatment 0.215 -0.0395 -1.24 0.254 0.00113 0.04 -0.8447 -0.6831 3034718 ChemDiv3_011509 CC1(C)N=C(C(=O)N1CC(=O)Nc2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L04 compound treatment 0.273 0.0185 0.58 0.27 0.0171 0.62 0.8515 0.9993 3121823 ChemDiv3_011510 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2nc3cc(C)ccc3o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L05 compound treatment 0.267 0.0125 0.39 0.226 -0.0269 -0.98 -0.4142 -0.393 3034719 ChemDiv3_011511 COc1ccc(cc1)c2nc(CNS(=O)(=O)c3ccc(NC(=O)C)cc3)cs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L06 compound treatment 0.215 -0.0395 -1.24 0.219 -0.0339 -1.23 -1.7458 -1.0 3121824 ChemDiv3_011512 Cc1ccc2[nH]c(SCc3c(C)c(C)cc(C)c3C)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L07 compound treatment 0.192 -0.0625 -1.96 0.276 0.0231 0.84 -0.7875 -0.3698 3121825 ChemDiv3_011513 Cc1nc(CCNC(=O)c2ccccc2)cs1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L08 compound treatment 0.25 -0.00447 -0.14 0.243 -0.00987 -0.36 -0.3529 -0.9155 1512226 ChemDiv3_011514 Clc1ccc(CSCc2nc3ccccc3[nH]2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L09 compound treatment 0.255 5.33E-4 0.02 0.255 0.00213 0.08 0.0667 0.8399 3121826 ChemDiv3_011515 CCCNC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L10 compound treatment 0.241 -0.0135 -0.42 0.244 -0.00887 -0.32 -0.5265 -0.9913 3034720 ChemDiv3_011516 Cc1ccccc1Cn2cnc3cc(C)c(C)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L11 compound treatment 0.279 0.0245 0.77 0.23 -0.0229 -0.83 -0.0455 -0.0402 3121827 ChemDiv3_011517 CC(C)(C)C(=O)NCc1cn2ccsc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L12 compound treatment 0.196 -0.0585 -1.83 0.233 -0.0199 -0.72 -1.8061 -0.9175 1125474 ChemDiv3_011518 OCc1nc2ccccc2n1Cc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L13 compound treatment 0.274 0.0195 0.61 0.257 0.00413 0.15 0.5389 0.8556 3122011 ChemDiv3_011519 Fc1ccc(cc1)N(CC(=O)Nc2ccccc2C(F)(F)F)C3=NC4CS(=O)(=O)CC4S3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L14 compound treatment 0.206 -0.0485 -1.52 0.256 0.00313 0.11 -0.9925 -0.6521 3034721 ChemDiv3_011520 Clc1ccccc1c2nc3ccccc3n2CC=C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L15 compound treatment 0.213 -0.0415 -1.3 0.238 -0.0149 -0.54 -1.3009 -0.9247 3122012 ChemDiv3_011521 Cc1nc2cc(nn2c(C)c1CC(=O)NC3CCCC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L16 compound treatment 0.263 0.00853 0.27 0.27 0.0171 0.62 0.6301 0.9284 3034722 ChemDiv3_011522 O=C(COc1ccccc1)NCCc2nc3ccccc3n2Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L17 compound treatment 0.249 -0.00547 -0.17 0.259 0.00613 0.22 0.0369 0.131 3122013 ChemDiv3_011523 COc1ccccc1c2nn(CCC(=O)NC3CCCC3)c4nc(C)cc(C)c24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L18 compound treatment 0.193 -0.0615 -1.92 0.201 -0.0519 -1.89 -2.6964 -1.0 3122014 ChemDiv3_011524 Cc1ccc(OCCn2c(nc3ccccc23)C(O)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L19 compound treatment 0.27 0.0155 0.49 0.265 0.0121 0.44 0.6563 0.9988 3034723 ChemDiv3_011525 CC1CCC(CC1)NC(=O)c2ccc3snnc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L20 compound treatment 0.226 -0.0285 -0.89 0.276 0.0231 0.84 -0.0347 -0.0283 1066698 ChemDiv3_011526 OC(=O)CC1NC(=O)c2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L21 compound treatment 0.232 -0.0225 -0.7 0.179 -0.0739 -2.69 -2.3993 -0.863 3122015 ChemDiv3_011527 COc1ccc(cc1OC)C2CC(=O)N3CN(CCC(C)C)CSC3=C2C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L22 compound treatment 0.265 0.0105 0.33 0.269 0.0161 0.59 0.6486 0.9628 3034724 ChemDiv3_011528 Clc1ccc(nn1)N2CCCCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L23 mock treatment 0.248 -0.00647 -0.2 0.256 0.00313 0.11 -0.0625 -0.269 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 L24 positive control 0.003 -0.251 -7.87 0.001 -0.252 -9.17 -12.0528 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M01 compound treatment 0.236 -0.0185 -0.58 0.246 -0.00687 -0.25 -0.5857 -0.9297 3034725 ChemDiv3_011529 CC1CC(=O)N(CC(=O)Nc2cccc(C)c2)c3ccccc3S1(=O)=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M02 compound treatment 0.2 -0.0545 -1.71 0.238 -0.0149 -0.54 -1.5888 -0.8879 3122016 ChemDiv3_011530 CC1CCCC(NC(=O)CCCn2c3ccccc3c4cn[nH]c(=O)c24)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M03 compound treatment 0.255 5.33E-4 0.02 0.277 0.0241 0.88 0.6332 0.7204 3122017 ChemDiv3_011531 CC(C)n1c(=O)c2sccc2n3c(=S)sc(c4ccccc4)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M04 compound treatment 0.273 0.0185 0.58 0.243 -0.00987 -0.36 0.1563 0.229 3034886 ChemDiv3_011532 CCc1nn(C(C)C(=O)N(C)Cc2ccccc2)c(=O)c3cc4occc4n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M05 compound treatment 0.24 -0.0145 -0.45 0.233 -0.0199 -0.72 -0.8318 -0.9746 3034888 ChemDiv3_011533 CCCN(CCC)C(=O)Cn1c(SCc2cccc(Cl)c2)nc3ccncc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M06 compound treatment 0.236 -0.0185 -0.58 0.275 0.0221 0.81 0.161 0.1623 3034889 ChemDiv3_011534 CCN(C(=O)Cn1nc(C)n2c(cc3cc(C)ccc32)c1=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M07 compound treatment 0.245 -0.00947 -0.3 0.261 0.00813 0.3 -2.0E-4 -5.0E-4 3034890 ChemDiv3_011535 CC1CC(C)CN(C1)C(=O)c2ccc(CSc3nc4ccncc4n3Cc5ccc(F)cc5)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M08 compound treatment 0.246 -0.00847 -0.27 0.242 -0.0109 -0.4 -0.4673 -0.981 3034892 ChemDiv3_011536 CCn1c(cc2oc3ccccc3c12)C(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M09 compound treatment 0.258 0.00353 0.11 0.26 0.00713 0.26 0.2619 0.9277 3122018 ChemDiv3_011537 CCOC(=O)N1CCC(CC1)NC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M10 compound treatment 0.251 -0.00347 -0.11 0.262 0.00913 0.33 0.1584 0.4528 3034894 ChemDiv3_011538 CNC(=O)Cn1ncc2c(C)n(Cc3ccccc3)c(C)c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M11 compound treatment 0.264 0.00953 0.3 0.179 -0.0739 -2.69 -1.6907 -0.6248 3122019 ChemDiv3_011539 CC1CCC(CC1)NC(=O)Cn2ncc3c4ccccc4n(Cc5ccccc5)c3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M12 compound treatment 0.149 -0.105 -3.3 0.272 0.0191 0.7 -1.8426 -0.5459 3034896 ChemDiv3_011540 Cc1c(oc2ccc3OC(C)(CC(=O)c3c12)c4ccc(Cl)cc4)C(=O)NCCCN5CCOCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M13 compound treatment 0.277 0.0225 0.71 0.258 0.00513 0.19 0.6311 0.8646 3122020 ChemDiv3_011541 CC(C)NC(=O)Cn1cc2CCCCc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M14 compound treatment 0.152 -0.102 -3.21 0.257 0.00413 0.15 -2.1624 -0.6732 3122021 ChemDiv3_011542 COc1ccccc1NC(=O)NCc2nc(N)n(n2)C(=O)Nc3ccccc3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M15 compound treatment 0.255 5.33E-4 0.02 0.246 -0.00687 -0.25 -0.165 -0.6584 3034897 ChemDiv3_011543 O=C(N1CCc2ccccc12)c3cnn(c3n4cccc4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M16 compound treatment 0.2 -0.0545 -1.71 0.208 -0.0449 -1.63 -2.3612 -0.9998 3122022 ChemDiv3_011544 CCc1ccc(NC(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M17 compound treatment 0.237 -0.0175 -0.55 0.19 -0.0629 -2.29 -2.0054 -0.8521 3034958 ChemDiv3_011545 O=C(NCCCN1CCCC1)c2cnn(c2n3cccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M18 compound treatment 0.26 0.00553 0.17 0.28 0.0271 0.99 0.8211 0.8186 3034960 ChemDiv3_011546 CCOC(=O)N1CCN(CC1)C(=O)CSc2ncnc3n(Cc4ccc(F)cc4)nnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M19 compound treatment 0.283 0.0285 0.89 0.271 0.0181 0.66 1.0987 0.9889 3034961 ChemDiv3_011547 O=C(Cn1c2ccccc2c3cn[nH]c(=O)c13)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M20 compound treatment 0.196 -0.0585 -1.83 0.22 -0.0329 -1.2 -2.1408 -0.9788 3034963 ChemDiv3_011548 Fc1ccc(cc1)n2nnc3c(SCc4ccc(cc4)C(F)(F)F)ncnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M21 compound treatment 0.255 5.33E-4 0.02 0.252 -8.67E-4 -0.03 -0.0105 -0.2942 3034964 ChemDiv3_011549 CC(C(=O)NC1CCCC1)n2c3ccccc3c4cnn(C)c(=O)c24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M22 compound treatment 0.185 -0.0695 -2.18 0.194 -0.0589 -2.14 -3.0538 -1.0 3034966 ChemDiv3_011550 CN(C(=O)c1cc2CSc3cc(Cl)ccc3-c2s1)c4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M23 mock treatment 0.27 0.0155 0.49 0.252 -8.67E-4 -0.03 0.3216 0.6598 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 M24 positive control 0.002 -0.252 -7.91 0.0 -0.253 -9.21 -12.1007 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N01 compound treatment 0.233 -0.0215 -0.67 0.248 -0.00487 -0.18 -0.6006 -0.864 3122023 ChemDiv3_011551 COC(=O)c1ccccc1NC(=O)CCn2cccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N02 compound treatment 0.184 -0.0705 -2.21 0.247 -0.00587 -0.21 -1.7113 -0.772 3034968 ChemDiv3_011552 COc1ccc2n(C)c3c(=O)n(CCc4ccc(Cl)cc4)cnc3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N03 compound treatment 0.27 0.0155 0.49 0.279 0.0261 0.95 1.0168 0.9515 3122024 ChemDiv3_011553 O=C(CN1C(=O)C(=NC21CCCC2)c3ccccc3)Nc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N04 compound treatment 0.273 0.0185 0.58 0.259 0.00613 0.22 0.5683 0.9139 3122025 ChemDiv3_011554 CCc1cccc(O[C@@H]2O[C@@H]3COC(O[C@H]3[C@H](O)[C@H]2NC(=O)C)c4ccccc4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N05 compound treatment 0.259 0.00453 0.14 0.258 0.00513 0.19 0.2325 0.9908 3034970 ChemDiv3_011555 COc1ccc(cc1)c2nc(CNS(=O)(=O)c3ccccc3F)cs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N06 compound treatment 0.24 -0.0145 -0.45 0.269 0.0161 0.59 0.0951 0.1281 3034972 ChemDiv3_011556 Cc1cc(C)c(C)c(Cn2cnc3ccccc23)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N07 compound treatment 0.26 0.00553 0.17 0.279 0.0261 0.95 0.7954 0.8223 3122026 ChemDiv3_011557 Cc1nc(CCNC(=O)Cc2ccccc2)cs1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N08 compound treatment 0.259 0.00453 0.14 0.261 0.00813 0.3 0.3098 0.9433 3122027 ChemDiv3_011558 COc1ccc2cc(ccc2c1)C(C)c3nc4ccccc4[nH]3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N09 compound treatment 0.255 5.33E-4 0.02 0.259 0.00613 0.22 0.1697 0.7579 3034973 ChemDiv3_011559 CC(C)CN(CC(C)C)C(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N10 compound treatment 0.26 0.00553 0.17 0.242 -0.0109 -0.4 -0.1573 -0.3641 3122028 ChemDiv3_011560 CC(c1ccccc1)n2cnc3cc(C)c(C)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N11 compound treatment 0.244 -0.0105 -0.33 0.198 -0.0549 -2.0 -1.6444 -0.8123 3122029 ChemDiv3_011561 COc1ccc(cc1OC)C(=O)NCc2cn3ccsc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N12 compound treatment 0.253 -0.00147 -0.05 0.276 0.0231 0.84 0.5631 0.6676 3034975 ChemDiv3_011562 CC(C)Cc1nc2ccccc2n1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N13 compound treatment 0.24 -0.0145 -0.45 0.249 -0.00387 -0.14 -0.4199 -0.8851 3122030 ChemDiv3_011563 Cc1cccc(c1)N(Cc2cc(=O)n3ccccc3n2)C4=NC5CS(=O)(=O)CC5S4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N14 compound treatment 0.229 -0.0255 -0.8 0.243 -0.00987 -0.36 -0.8179 -0.9351 3034977 ChemDiv3_011564 CCCCn1c(nc2ccccc12)c3ccc(Br)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N15 compound treatment 0.278 0.0235 0.74 0.27 0.0171 0.62 0.9622 0.9966 3122031 ChemDiv3_011565 CCCNC(=O)Cc1c(C)nc2cc(nn2c1C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N16 compound treatment 0.274 0.0195 0.61 0.275 0.0221 0.81 1.0024 0.9907 3034979 ChemDiv3_011566 Cc1nc2ccccc2n1Cc3cccc(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N17 compound treatment 0.256 0.00153 0.05 0.178 -0.0749 -2.73 -1.8936 -0.6945 3122032 ChemDiv3_011567 CC1(Cc2ccccc2C(=O)O1)C(=O)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N18 compound treatment 0.269 0.0145 0.46 0.27 0.0171 0.62 0.7629 0.988 1773751 ChemDiv3_011568 OC(=O)C1CCN(CC1)C(=O)NC2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N19 compound treatment 0.268 0.0135 0.42 0.266 0.0131 0.48 0.6378 0.9982 3122033 ChemDiv3_011569 O=C(NC1CCCC1)Nc2ccc3snnc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N20 compound treatment 0.205 -0.0495 -1.55 0.239 -0.0139 -0.5 -1.4523 -0.8914 3034982 ChemDiv3_011570 OC(=O)c1ccc(cc1)S(=O)(=O)N2CCCC3CCCCC32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N21 compound treatment 0.258 0.00353 0.11 0.249 -0.00387 -0.14 -0.0213 -0.1191 3122034 ChemDiv3_011571 CCOC(=O)CN1CSC2=C(C#N)C(CC(=O)N2C1)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N22 compound treatment 0.246 -0.00847 -0.27 0.265 0.0121 0.44 0.1249 0.2425 3122035 ChemDiv3_011572 Cc1ccc2nc3ccc(nn3c(=O)c2c1)N4CCC(Cc5ccccc5)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N23 mock treatment 0.269 0.0145 0.46 0.258 0.00513 0.19 0.454 0.9227 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 N24 positive control 0.0 -0.254 -7.97 0.001 -0.252 -9.17 -12.1192 -0.9975 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O01 compound treatment 0.219 -0.0355 -1.11 0.252 -8.67E-4 -0.03 -0.8076 -0.7269 3034983 ChemDiv3_011573 CC1CC(=O)N(Cc2ccc(F)cc2)c3ccccc3S1(=O)=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O02 compound treatment 0.266 0.0115 0.36 0.261 0.00813 0.3 0.4648 0.9951 3122036 ChemDiv3_011574 CCCNC(=O)C1CCN(CC1)c2nn3c(=O)cc(C)nc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O03 compound treatment 0.276 0.0215 0.67 0.24 -0.0129 -0.47 0.1455 0.1772 3034985 ChemDiv3_011575 CCC(Sc1nc2ccncc2[nH]1)C(=O)N(CC)CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O04 compound treatment 0.283 0.0285 0.89 0.28 0.0271 0.99 1.3304 0.9987 3035023 ChemDiv3_011576 CCc1nn(C(C)C(=O)NC)c(=O)c2cc3occc3n12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O05 compound treatment 0.239 -0.0155 -0.48 0.272 0.0191 0.7 0.1502 0.177 3035025 ChemDiv3_011577 Clc1cccc(CSc2nc3ccncc3n2CC(=O)NCC4CCCO4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O06 compound treatment 0.263 0.00853 0.27 0.261 0.00813 0.3 0.3984 0.9987 3035026 ChemDiv3_011578 CCC(C(=O)Nc1ccccc1CC)n2nc(C)n3c(cc4cc(C)ccc43)c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O07 compound treatment 0.256 0.00153 0.05 0.281 0.0281 1.02 0.7583 0.7394 3035028 ChemDiv3_011579 Fc1ccc(Cn2c(SCc3ccc(cc3)C(=O)N4CCCCC4)nc5ccncc25)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O08 compound treatment 0.262 0.00753 0.24 0.251 -0.00187 -0.07 0.1187 0.4837 3035029 ChemDiv3_011580 CCn1c(cc2oc3ccccc3c12)C(=O)NC4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O09 compound treatment 0.245 -0.00947 -0.3 0.255 0.00213 0.08 -0.1547 -0.5048 3035031 ChemDiv3_011581 COc1cccc(NC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O10 compound treatment 0.211 -0.0435 -1.36 0.161 -0.0919 -3.35 -3.3277 -0.9215 3122037 ChemDiv3_011582 CCOC(=O)c1cccc(NC(=O)Cn2ncc3c(C)n(Cc4ccc(F)cc4)c(C)c3c2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O11 compound treatment 0.255 5.33E-4 0.02 0.262 0.00913 0.33 0.247 0.7417 3122217 ChemDiv3_011583 Cc1ccccc1Cn2c3ccccc3c4cnn(CC(=O)N5CCCC5)c(=O)c24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O12 compound treatment 0.249 -0.00547 -0.17 0.274 0.0211 0.77 0.4231 0.5367 3035034 ChemDiv3_011584 Fc1ccc(cc1)c2nc(CC(=O)Nc3ccccc3)co2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O13 compound treatment 0.23 -0.0245 -0.77 0.261 0.00813 0.3 -0.3323 -0.4046 3122218 ChemDiv3_011585 O=C(Cn1cc2CCCCc2n1)NCCCN3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O14 compound treatment 0.262 0.00753 0.24 0.276 0.0231 0.84 0.7624 0.8716 3035036 ChemDiv3_011586 Nc1nc(CNS(=O)(=O)c2ccccc2)nn1S(=O)(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O15 compound treatment 0.291 0.0365 1.14 0.269 0.0161 0.59 1.2243 0.952 3122219 ChemDiv3_011587 NC(=O)C1CCN(CC1)C(=O)c2cnn(c2n3cccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O16 compound treatment 0.277 0.0225 0.71 0.236 -0.0169 -0.61 0.0647 0.0691 3035038 ChemDiv3_011588 CN(C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O17 compound treatment 0.253 -0.00147 -0.05 0.26 0.00713 0.26 0.1512 0.5732 3122220 ChemDiv3_011589 CN1CCN(CCNC(=O)c2cnn(c2n3cccc3)c4ccccc4)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O18 compound treatment 0.266 0.0115 0.36 0.27 0.0171 0.62 0.6965 0.9662 3122221 ChemDiv3_011590 NC(=O)CSc1ncnc2n(Cc3ccc(F)cc3)nnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O19 compound treatment 0.234 -0.0205 -0.64 0.238 -0.0149 -0.54 -0.8359 -0.9965 3035040 ChemDiv3_011591 O=C(Cn1c2ccccc2c3cn[nH]c(=O)c13)NCc4cccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O20 compound treatment 0.263 0.00853 0.27 0.277 0.0241 0.88 0.8103 0.8822 3122222 ChemDiv3_011592 COc1ccc(cc1)n2nnc3c(SCC(=O)N4CCc5ccccc45)ncnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O21 compound treatment 0.221 -0.0335 -1.05 0.257 0.00413 0.15 -0.6346 -0.5994 3122223 ChemDiv3_011593 CC(C(=O)NCc1ccco1)n2c3ccccc3c4cnn(C)c(=O)c24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O22 compound treatment 0.28 0.0255 0.8 0.283 0.0301 1.1 1.3412 0.9879 3035044 ChemDiv3_011594 COCCn1c(CCC(=O)NCc2ccc(OC)cc2)nc3cccnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O23 mock treatment 0.276 0.0215 0.67 0.261 0.00813 0.3 0.6862 0.9318 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 O24 positive control 0.003 -0.251 -7.87 0.0 -0.253 -9.21 -12.0785 -0.997 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P01 compound treatment 0.158 -0.0965 -3.02 0.248 -0.00487 -0.18 -2.2613 -0.7473 3122224 ChemDiv3_011595 O=C(CCn1cccc1)NCC2COc3ccccc3O2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P02 compound treatment 0.212 -0.0425 -1.33 0.221 -0.0319 -1.16 -1.7608 -0.9977 3122225 ChemDiv3_011596 CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)/C(=O)NCc3ccco3)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P03 compound treatment 0.2 -0.0545 -1.71 0.18 -0.0729 -2.65 -3.0821 -0.9772 3035046 ChemDiv3_011597 COc1ccc(cc1)C2=NC(NC(C2)c3cc(Cl)ccc3O)c4sccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P04 compound treatment 0.269 0.0145 0.46 0.274 0.0211 0.77 0.8659 0.9686 3035047 ChemDiv3_011598 CC(C)OC(=O)Cn1c2ccccc2c3nc4ccccc4nc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P05 compound treatment 0.197 -0.0575 -1.8 0.271 0.0181 0.66 -0.8056 -0.4203 3122226 ChemDiv3_011599 COc1ccc(cc1)c2nc(CNS(=O)(=O)N(C)C)cs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P06 compound treatment 0.26 0.00553 0.17 0.265 0.0121 0.44 0.4349 0.9165 1557138 ChemDiv3_011600 CC(C)(C)c1ccc(CSCc2nc3ccccc3[nH]2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P07 compound treatment 0.261 0.00653 0.2 0.281 0.0281 1.02 0.869 0.8319 3035050 ChemDiv3_011601 CC(=O)NCCc1csc(n1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P08 compound treatment 0.25 -0.00447 -0.14 0.252 -8.67E-4 -0.03 -0.1212 -0.8454 3122227 ChemDiv3_011602 COc1ccc2cc(ccc2c1)C(C)c3nc4ccccc4n3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P09 compound treatment 0.263 0.00853 0.27 0.265 0.0121 0.44 0.5013 0.971 3035080 ChemDiv3_011603 CN(C(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC3)c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P10 compound treatment 0.257 0.00253 0.08 0.204 -0.0489 -1.78 -1.2021 -0.6749 3035081 ChemDiv3_011604 CCn1c(nc2ccccc12)c3ccccc3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P11 compound treatment 0.276 0.0215 0.67 0.261 0.00813 0.3 0.6862 0.9318 3035082 ChemDiv3_011605 Cc1csc2nc(CNC(=O)C3CCCCC3)cn12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P12 compound treatment 0.258 0.00353 0.11 0.29 0.0371 1.35 1.0343 0.7624 3035083 ChemDiv3_011606 CC(C)c1nc2ccccc2n1Cc3ccccc3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P13 compound treatment 0.244 -0.0105 -0.33 0.26 0.00713 0.26 -0.0481 -0.115 3035085 ChemDiv3_011607 CCN(C1=NC2CS(=O)(=O)CC2S1)c3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P14 compound treatment 0.247 -0.00747 -0.23 0.255 0.00213 0.08 -0.1104 -0.4481 3035086 ChemDiv3_011608 CC(C)CCn1c(nc2ccccc12)c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P15 compound treatment 0.275 0.0205 0.64 0.255 0.00213 0.08 0.5096 0.7868 3035088 ChemDiv3_011609 Cc1nn(c2nc(C)c(CCC(=O)NCCCc3ccccc3)c(C)c12)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P16 compound treatment 0.287 0.0325 1.02 0.221 -0.0319 -1.16 -0.1001 -0.0648 3122228 ChemDiv3_011610 Cc1cccc(Cn2c(CCNC(=O)C(C)(C)C)nc3ccccc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P17 compound treatment 0.251 -0.00347 -0.11 0.254 0.00113 0.04 -0.0476 -0.4097 3035090 ChemDiv3_011611 CSc1cccc(NC(=O)c2ccc3snnc3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P18 compound treatment 0.259 0.00453 0.14 0.276 0.0231 0.84 0.696 0.8148 1296436 ChemDiv3_011612 Cc1[nH]c2ccc(cc2c1C)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P19 compound treatment 0.208 -0.0465 -1.46 0.205 -0.0479 -1.74 -2.2613 -0.996 3122229 ChemDiv3_011613 CCOc1ccc(CCNC(=O)Nc2ccc3snnc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P20 compound treatment 0.269 0.0145 0.46 0.284 0.0311 1.13 1.1234 0.9196 1243733 ChemDiv3_011614 CC1CN(CC(C)O1)S(=O)(=O)c2ccc(cc2)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P21 compound treatment 0.171 -0.0835 -2.61 0.249 -0.00387 -0.14 -1.9477 -0.7441 3122230 ChemDiv3_011615 Cc1ccsc1CCN2CSC3=C(C#N)C(CC(=O)N3C2)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P22 compound treatment 0.248 -0.00647 -0.2 0.256 0.00313 0.11 -0.0625 -0.269 3035093 ChemDiv3_011616 CC(C)c1ccc(NCCNC2CCCCCC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P23 mock treatment 0.27 0.0155 0.49 0.262 0.00913 0.33 0.5791 0.9828 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2033 P24 positive control 0.0 -0.254 -7.97 0.001 -0.252 -9.17 -12.1192 -0.9975 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A01 compound treatment 0.215 -0.0464 -1.45 0.206 -0.0507 -1.85 -2.3336 -0.9929 3122231 ChemDiv3_011617 Cc1ccc2nc3ccc(NCc4ccccc4)nn3c(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A02 compound treatment 0.259 -0.0024 -0.08 0.266 0.00927 0.34 0.1854 0.5365 3035094 ChemDiv3_011618 O=S(=O)(N1CCNCC1)c2ccc(cc2)n3cnnn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A03 compound treatment 0.266 0.0046 0.14 0.266 0.00927 0.34 0.3404 0.928 3122232 ChemDiv3_011619 O=C(Nc1ccccc1)N2CCC3(CC2)OCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A04 compound treatment 0.273 0.0116 0.36 0.242 -0.0147 -0.54 -0.1225 -0.1891 3035097 ChemDiv3_011620 Cc1cc(NC(=O)COCC(=O)O)ccc1n2cnnn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A05 compound treatment 0.251 -0.0104 -0.33 0.242 -0.0147 -0.54 -0.6096 -0.9714 3122233 ChemDiv3_011621 CCN/C(=N/c1cc(n[nH]1)c2ccccc2)/SC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A06 compound treatment 0.262 6.0E-4 0.02 0.265 0.00827 0.3 0.2261 0.7498 3122234 ChemDiv3_011622 COc1ccc(Cc2nc3c4cnn(c5c(F)c(F)cc(F)c5F)c4ncn3n2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A07 compound treatment 0.243 -0.0184 -0.58 0.233 -0.0237 -0.86 -1.0185 -0.9806 3035099 ChemDiv3_011623 O=c1c(C#N)cc2c(=O)n3ccccc3nc2n1Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A08 compound treatment 0.26 -0.0014 -0.04 0.248 -0.00873 -0.32 -0.2559 -0.7971 3122235 ChemDiv3_011624 CSc1ncc(Cl)c(n1)C(=O)Nc2nnc(SCc3ccc(F)cc3)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A09 compound treatment 0.214 -0.0474 -1.48 0.22 -0.0367 -1.34 -1.9953 -0.9987 3122236 ChemDiv3_011625 COc1ccc(cc1)C(O)(CCc2ccccc2)C(CN3CCCCC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A10 compound treatment 0.252 -0.0094 -0.29 0.269 0.0123 0.45 0.1077 0.2013 3035102 ChemDiv3_011626 OCCCN1C(=O)c2oc3ccccc3c(=O)c2C14C(=O)N(CC=C)c5ccccc54 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A11 compound treatment 0.232 -0.0294 -0.92 0.225 -0.0317 -1.16 -1.468 -0.9937 3122237 ChemDiv3_011627 O=S(=O)(NCC(Nc1ccccc1)c2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A12 compound treatment 0.234 -0.0274 -0.86 0.247 -0.00973 -0.35 -0.8573 -0.9235 3035104 ChemDiv3_011628 Cc1ccc(/C=C/C(=O)N(Cc2ccccc2)c3ccccn3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A13 compound treatment 0.241 -0.0204 -0.64 0.245 -0.0117 -0.43 -0.7538 -0.9809 1127418 ChemDiv3_011629 Clc1ccc(cc1)S(=O)(=O)NC2CCCCC2N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A14 compound treatment 0.271 0.0096 0.3 0.225 -0.0317 -1.16 -0.6045 -0.5063 3035105 ChemDiv3_011630 CCCCn1c(CCNC(=O)c2ccco2)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A15 compound treatment 0.194 -0.0674 -2.11 0.218 -0.0387 -1.41 -2.4896 -0.9808 3122238 ChemDiv3_011631 O=C(COc1ccccc1)Oc2cc(c3ccccc3)c4oc(=O)sc4c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A16 compound treatment 0.231 -0.0304 -0.95 0.245 -0.0117 -0.43 -0.9752 -0.9346 3122239 ChemDiv3_011632 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)N2CCC(CC2)(C#N)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A17 compound treatment 0.252 -0.0094 -0.29 0.239 -0.0177 -0.65 -0.6647 -0.9367 1868441 ChemDiv3_011633 COc1ccccc1NC(=O)Cc2coc3c(C)c(C)ccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A18 compound treatment 0.249 -0.0124 -0.39 0.266 0.00927 0.34 -0.036 -0.0699 3035136 ChemDiv3_011634 CC(C)(C)OC(=O)N1CCC(CC1)Nc2ccc(OC(F)(F)F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A19 compound treatment 0.186 -0.0754 -2.36 0.188 -0.0687 -2.5 -3.4392 -0.9996 3035138 ChemDiv3_011635 CC(=O)N1C(Sc2nc(C)cc(n2)c3ccccc3)C(=O)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A20 compound treatment 0.242 -0.0194 -0.61 0.259 0.00227 0.08 -0.3712 -0.6055 3035140 ChemDiv3_011636 Cc1cc(C)c(C(=O)C/C(=N/O)/C(F)(F)F)c(=O)[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A21 compound treatment 0.256 -0.0054 -0.17 0.262 0.00527 0.19 0.016 0.0627 3035141 ChemDiv3_011637 CCOc1cc(cc(OCC)c1OCC)c2nc(no2)c3cc4cc(C)ccc4nc3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A22 compound treatment 0.247 -0.0144 -0.45 0.253 -0.00373 -0.14 -0.415 -0.8811 3035143 ChemDiv3_011638 CC(C)Oc1ccc(CNC(=O)c2oc3ccc4OC(C)(C)C=Cc4c3c2C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A23 mock treatment 0.27 0.0086 0.27 0.235 -0.0217 -0.79 -0.3691 -0.4416 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 A24 positive control 0.0 -0.261 -8.19 0.001 -0.256 -9.31 -12.3723 -0.9979 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B01 compound treatment 0.218 -0.0434 -1.36 0.214 -0.0427 -1.56 -2.0612 -0.9977 3035144 ChemDiv3_011639 CCc1ccc(NC(=O)NC(C)c2c(sc3CCCCc23)n4cccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B02 compound treatment 0.258 -0.0034 -0.11 0.261 0.00427 0.16 0.0346 0.1836 3122240 ChemDiv3_011640 O=C(CCCn1sc2ccccc2c1=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B03 compound treatment 0.279 0.0176 0.55 0.262 0.00527 0.19 0.5253 0.9002 3122241 ChemDiv3_011641 CCCNC(=O)Cn1c2ccccc2c3nc(=O)cc(C)n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B04 compound treatment 0.264 0.0026 0.08 0.242 -0.0147 -0.54 -0.3218 -0.593 3035146 ChemDiv3_011642 CCOC(=O)N1CCC(CC1)NC(=O)CCc2nc(no2)C3=CCN(C)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B05 compound treatment 0.212 -0.0494 -1.55 0.208 -0.0487 -1.77 -2.3485 -0.9977 3122242 ChemDiv3_011643 CCN1C(=O)c2ccccc2Sc3ccc(NC(=O)N4CCc5ccccc45)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B06 compound treatment 0.266 0.0046 0.14 0.248 -0.00873 -0.32 -0.123 -0.3523 3122429 ChemDiv3_011644 CN1C(=CC(=NS1(=O)=O)c2cccs2)C(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B07 compound treatment 0.247 -0.0144 -0.45 0.246 -0.0107 -0.39 -0.5952 -0.9975 3122430 ChemDiv3_011645 CC1CCCCC1NC(=O)C2CCN(Cc3cnn(c3n4cccc4)c5ccccc5)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B08 compound treatment 0.264 0.0026 0.08 0.246 -0.0107 -0.39 -0.2188 -0.548 3035149 ChemDiv3_011646 CCOC(=O)c1cc(cn1C)S(=O)(=O)NC(C)CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B09 compound treatment 0.224 -0.0374 -1.17 0.241 -0.0157 -0.57 -1.2332 -0.9459 3035151 ChemDiv3_011647 CC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1NC3CCN(Cc4ccccc4)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B10 compound treatment 0.245 -0.0164 -0.51 0.265 0.00827 0.3 -0.1503 -0.2525 3122431 ChemDiv3_011648 CC(C)CCNS(=O)(=O)c1cc(Br)cnc1N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B11 compound treatment 0.268 0.0066 0.21 0.256 -7.33E-4 -0.03 0.1273 0.6107 3122432 ChemDiv3_011649 CC1CN(C(=O)CCC(=O)N2CCC3(CC2)OCCO3)c4cc(C)ccc4O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B12 compound treatment 0.231 -0.0304 -0.95 0.248 -0.00873 -0.32 -0.898 -0.8947 3035153 ChemDiv3_011650 COc1ccc(cc1)c2nnc3n(Cc4ccccc4)c(=O)c5ccccc5n23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B13 compound treatment 0.244 -0.0174 -0.54 0.243 -0.0137 -0.5 -0.7389 -0.9991 3122433 ChemDiv3_011651 CCCNC(=O)c1[nH]c2ccccc2c1Sc3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B14 compound treatment 0.263 0.0016 0.05 0.261 0.00427 0.16 0.1453 0.89 3035156 ChemDiv3_011652 CCCCN(C)C(=O)c1noc-2c1COc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B15 compound treatment 0.206 -0.0554 -1.73 0.225 -0.0317 -1.16 -2.0437 -0.9805 3122434 ChemDiv3_011653 COc1ccc2c(Sc3ccccc3)c([nH]c2c1)C(=O)N4CCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B16 compound treatment 0.223 -0.0384 -1.2 0.226 -0.0307 -1.12 -1.6415 -0.9994 3035158 ChemDiv3_011654 COc1ccc(NC(=O)c2nn(C)c-3c2COc4ccccc34)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B17 compound treatment 0.264 0.0026 0.08 0.246 -0.0107 -0.39 -0.2188 -0.548 3122435 ChemDiv3_011655 CCN1CCN(CC1)C(=O)Cn2nc(C)c3sc4ccccc4c3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B18 compound treatment 0.25 -0.0114 -0.36 0.262 0.00527 0.19 -0.1168 -0.2883 3035161 ChemDiv3_011656 Cc1ccn2cc(CNC(=O)c3ccccc3)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B19 compound treatment 0.262 6.0E-4 0.02 0.268 0.0113 0.41 0.3034 0.7387 3122436 ChemDiv3_011657 CNC(=O)CCCn1nc(C)c2sc3ccccc3c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B20 compound treatment 0.237 -0.0244 -0.76 0.254 -0.00273 -0.1 -0.6106 -0.7925 3122437 ChemDiv3_011658 O=C(CCCc1ccccc1)NCCc2cn3ccccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B21 compound treatment 0.265 0.0036 0.11 0.262 0.00527 0.19 0.2153 0.9679 3035163 ChemDiv3_011659 CCC(C)NC(=O)C(C)n1sc2ccccc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B22 compound treatment 0.253 -0.0084 -0.26 0.192 -0.0647 -2.36 -1.8527 -0.7812 3035198 ChemDiv3_011660 COc1ccc(OC)c(c1)S(=O)(=O)NCc2cn3ccccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B23 mock treatment 0.269 0.0076 0.24 0.089 -0.168 -6.11 -4.1503 -0.679 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 B24 positive control -0.002 -0.263 -8.25 0.001 -0.256 -9.31 -12.4165 -0.9982 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C01 compound treatment 0.247 -0.0144 -0.45 0.243 -0.0137 -0.5 -0.6724 -0.9987 3035199 ChemDiv3_011661 Cc1nc2cc(C)c(C)cc2n1CCCNC(=O)Nc3cccc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C02 compound treatment 0.261 -4.0E-4 -0.01 0.262 0.00527 0.19 0.1267 0.6595 3035200 ChemDiv3_011662 Cc1c(oc2ccccc12)C(=O)N3CCNCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C03 compound treatment 0.281 0.0196 0.61 0.271 0.0143 0.52 0.8013 0.9966 1140174 ChemDiv3_011663 CC1CCc2cc(F)ccc2N1C(=O)Nc3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C04 compound treatment 0.278 0.0166 0.52 0.269 0.0123 0.45 0.6834 0.9971 3035202 ChemDiv3_011664 CC1=C(C)CC(C(C1)C(=O)O)C(=O)Nc2ccc(c(C)c2)n3cnnn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C05 compound treatment 0.243 -0.0184 -0.58 0.236 -0.0207 -0.75 -0.9412 -0.9911 3035204 ChemDiv3_011665 CS/C(=N\c1cc(n[nH]1)c2ccccc2)/Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C06 compound treatment 0.263 0.0016 0.05 0.26 0.00327 0.12 0.1195 0.9261 3035205 ChemDiv3_011666 O=C(Nc1noc2ccccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C07 compound treatment 0.24 -0.0214 -0.67 0.238 -0.0187 -0.68 -0.9562 -1.0 3122438 ChemDiv3_011667 Cc1ccc(cc1)n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C08 compound treatment 0.252 -0.0094 -0.29 0.237 -0.0197 -0.72 -0.7162 -0.9224 3035207 ChemDiv3_011668 CCSc1ncc(Cl)c(n1)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CC(C)OC(C)C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C09 compound treatment 0.257 -0.0044 -0.14 0.253 -0.00373 -0.14 -0.1935 -1.0 3122439 ChemDiv3_011669 CCCCC(O)(C(CN1CCOCC1)c2ccccc2)c3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C10 compound treatment 0.253 -0.0084 -0.26 0.277 0.0203 0.74 0.3358 0.4286 3122440 ChemDiv3_011670 CCN1C(=O)C2(N(CCO)C(=O)c3oc4ccccc4c(=O)c32)c5ccccc15 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C11 compound treatment 0.257 -0.0044 -0.14 0.253 -0.00373 -0.14 -0.1935 -1.0 3035209 ChemDiv3_011671 CN(C)C(CNS(=O)(=O)c1ccc(C)cc1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C12 compound treatment 0.249 -0.0124 -0.39 0.269 0.0123 0.45 0.0413 0.0697 3122441 ChemDiv3_011672 O=C(/C=C/c1ccco1)N(Cc2ccccc2)c3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C13 compound treatment 0.261 -4.0E-4 -0.01 0.252 -0.00473 -0.17 -0.1307 -0.7565 3035211 ChemDiv3_011673 Cn1c2ccccc2c3nnc(SCCCC(=O)c4ccc(F)cc4)nc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C14 compound treatment 0.276 0.0146 0.46 0.264 0.00727 0.26 0.5104 0.9662 3122442 ChemDiv3_011674 O=C(NCCCc1nc2ccccc2[nH]1)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C15 compound treatment 0.195 -0.0664 -2.08 0.208 -0.0487 -1.77 -2.725 -0.9969 3122443 ChemDiv3_011675 CCCCC(=O)Oc1cc(c2ccccc2)c3oc(=O)sc3c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C16 compound treatment 0.251 -0.0104 -0.33 0.26 0.00327 0.12 -0.1462 -0.4216 3035213 ChemDiv3_011676 Oc1nc(Cc2ccc(F)cc2)nc3n(CSCC(=O)Nc4ccc(F)cc4)nnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C17 compound treatment 0.277 0.0156 0.49 0.258 0.00127 0.05 0.378 0.7704 3122444 ChemDiv3_011677 Cn1c(nc2n(C)c(=O)n(C)c(=O)c12)S(=O)(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C18 compound treatment 0.248 -0.0134 -0.42 0.264 0.00727 0.26 -0.1096 -0.221 3035215 ChemDiv3_011678 FC(F)(F)Oc1ccc(NC2CCNCC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C19 compound treatment 0.18 -0.0814 -2.55 0.192 -0.0647 -2.36 -3.469 -0.9992 1461568 ChemDiv3_011679 COc1ccc(cc1)c2nc(NCCc3c[nH]c4cc(OC)ccc34)sc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C20 compound treatment 0.247 -0.0144 -0.45 0.158 -0.0987 -3.6 -2.8609 -0.7896 3122445 ChemDiv3_011680 CCOC(=O)N1CCN(Cc2cc(=O)oc3ccc(OC)cc23)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C21 compound treatment 0.265 0.0036 0.11 0.253 -0.00373 -0.14 -0.0164 -0.0929 3035217 ChemDiv3_011681 CS(=O)(=O)N(Cc1cc2ccccc2nc1O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C22 compound treatment 0.266 0.0046 0.14 0.144 -0.113 -4.1 -2.8007 -0.6819 3122446 ChemDiv3_011682 COC(CNC(=O)c1oc2ccc3OC(C)(C)C=Cc3c2c1C)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C23 mock treatment 0.274 0.0126 0.39 0.261 0.00427 0.16 0.3888 0.917 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 C24 positive control 0.0 -0.261 -8.19 0.001 -0.256 -9.31 -12.3723 -0.9979 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D01 compound treatment 0.187 -0.0744 -2.33 0.184 -0.0727 -2.65 -3.52 -0.998 3035219 ChemDiv3_011683 CC1CCCC(Nc2c([nH]c3c(C#N)cnn23)c4ccc(Cl)cc4)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D02 compound treatment 0.238 -0.0234 -0.73 0.247 -0.00973 -0.35 -0.7687 -0.9444 3122447 ChemDiv3_011684 O=C(CCCn1sc2ccccc2c1=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D03 compound treatment 0.274 0.0126 0.39 0.266 0.00927 0.34 0.5176 0.997 3122448 ChemDiv3_011685 CC(C(=O)N(C)Cc1ccccc1)n2c3ccccc3c4nc(=O)cc(C)n24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D04 compound treatment 0.252 -0.0094 -0.29 0.228 -0.0287 -1.05 -0.9479 -0.8722 3035221 ChemDiv3_011686 Clc1cccc(c1)c2nc(nc-3c2COc4ccccc43)N5CCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D05 compound treatment 0.267 0.0056 0.18 0.25 -0.00673 -0.25 -0.0494 -0.1638 3122449 ChemDiv3_011687 Fc1ccc(cc1)N2CCN(CC2)C(=O)CSCc3cnn(c3n4cccc4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D06 compound treatment 0.264 0.0026 0.08 0.184 -0.0727 -2.65 -1.8151 -0.685 3035223 ChemDiv3_011688 Cc1cccc(NC(=O)CCC2=NS(=O)(=O)c3cc(Br)cnc3N2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D07 compound treatment 0.248 -0.0134 -0.42 0.241 -0.0157 -0.57 -0.7018 -0.9883 3122450 ChemDiv3_011689 CCOC(=O)N1CCC(CC1)NC(=O)c2oc3CCc4cn[nH]c4-c3c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D08 compound treatment 0.247 -0.0144 -0.45 0.241 -0.0157 -0.57 -0.7239 -0.993 3035257 ChemDiv3_011690 CCOC(=O)c1cc(cn1C)S(=O)(=O)Nc2cccc(c2)C(=O)OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D09 compound treatment 0.245 -0.0164 -0.51 0.234 -0.0227 -0.83 -0.9484 -0.9736 3035258 ChemDiv3_011691 CC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1Nc3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D10 compound treatment 0.244 -0.0174 -0.54 0.261 0.00427 0.16 -0.2754 -0.4861 3035260 ChemDiv3_011692 Nc1ncc(Br)cc1S(=O)(=O)NCCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D11 compound treatment 0.27 0.0086 0.27 0.254 -0.00273 -0.1 0.12 0.4181 3035261 ChemDiv3_011693 CC1CN(C(=O)CCC(=O)N2CCC(CC2)C(=O)N)c3ccccc3O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D12 compound treatment 0.243 -0.0184 -0.58 0.252 -0.00473 -0.17 -0.5293 -0.8801 3035262 ChemDiv3_011694 O=c1n(Cc2ccccc2)c3nnc(c4ccsc4)n3c5ccccc15 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D13 compound treatment 0.239 -0.0224 -0.7 0.235 -0.0217 -0.79 -1.0555 -0.9982 3035264 ChemDiv3_011695 Clc1ccc(Sc2c([nH]c3ccccc23)C(=O)N4CCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D14 compound treatment 0.265 0.0036 0.11 0.254 -0.00273 -0.1 0.0093 0.0621 3035265 ChemDiv3_011696 O=C(N1CCC2(CC1)OCCO2)c3noc-4c3COc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D15 compound treatment 0.239 -0.0224 -0.7 0.246 -0.0107 -0.39 -0.7723 -0.9619 3122451 ChemDiv3_011697 COc1ccc2c(Sc3ccccc3)c([nH]c2c1)C(=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D16 compound treatment 0.251 -0.0104 -0.33 0.262 0.00527 0.19 -0.0947 -0.2505 3035267 ChemDiv3_011698 CN(CCC#N)C(=O)c1nn(C)c-2c1COc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D17 compound treatment 0.244 -0.0174 -0.54 0.234 -0.0227 -0.83 -0.9706 -0.9794 3122452 ChemDiv3_011699 Cc1nn(CC(=O)NCc2ccc3OCOc3c2)c(=O)c4c5ccccc5sc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D18 compound treatment 0.258 -0.0034 -0.11 0.264 0.00727 0.26 0.1118 0.392 3122453 ChemDiv3_011700 CCOc1ccc(CC(=O)NCc2cn3ccc(C)cc3n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D19 compound treatment 0.244 -0.0174 -0.54 0.216 -0.0407 -1.48 -1.434 -0.9076 3035269 ChemDiv3_011701 CCc1ccc(NC(=O)Cn2ncn3cccc3c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D20 compound treatment 0.165 -0.0964 -3.02 0.148 -0.109 -3.96 -4.934 -0.991 3122454 ChemDiv3_011702 Cc1ccn2cc(CCNC(=O)CC(C)(C)C)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D21 compound treatment 0.208 -0.0534 -1.67 0.262 0.00527 0.19 -1.0468 -0.6219 3035272 ChemDiv3_011703 CC(C(=O)NC1CCCC1)n2sc3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D22 compound treatment 0.252 -0.0094 -0.29 0.259 0.00227 0.08 -0.1498 -0.4899 3122455 ChemDiv3_011704 Cc1ccn2cc(CNS(=O)(=O)c3ccc(Cl)s3)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D23 mock treatment 0.266 0.0046 0.14 0.258 0.00127 0.05 0.1345 0.8891 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 D24 positive control 0.0 -0.261 -8.19 0.003 -0.254 -9.24 -12.3208 -0.9982 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E01 compound treatment 0.237 -0.0244 -0.76 0.23 -0.0267 -0.97 -1.2286 -0.9928 3122456 ChemDiv3_011705 CC1CCCN(C1)c2ccc3nc4ccccc4c(=O)n3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E02 compound treatment 0.261 -4.0E-4 -0.01 0.264 0.00727 0.26 0.1782 0.6729 3035274 ChemDiv3_011706 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)N2CCNCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E03 compound treatment 0.28 0.0186 0.58 0.237 -0.0197 -0.72 -0.0962 -0.104 3122641 ChemDiv3_011707 CC1CN(CCN1c2cccc(C)c2)C(=O)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E04 compound treatment 0.212 -0.0494 -1.55 0.224 -0.0327 -1.19 -1.9366 -0.9917 3035276 ChemDiv3_011708 CC(C)c1ccc(NC(=O)NN2CCOCC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E05 compound treatment 0.238 -0.0234 -0.73 0.211 -0.0457 -1.67 -1.6956 -0.932 3122642 ChemDiv3_011709 CS/C(=N\c1cc(n[nH]1)c2ccccc2)/NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E06 compound treatment 0.276 0.0146 0.46 0.264 0.00727 0.26 0.5104 0.9662 3035278 ChemDiv3_011710 CC(C)(C)C(=O)Nc1noc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E07 compound treatment 0.253 -0.0084 -0.26 0.249 -0.00773 -0.28 -0.3851 -0.9994 3122643 ChemDiv3_011711 COCCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E08 compound treatment 0.235 -0.0264 -0.83 0.237 -0.0197 -0.72 -1.0926 -0.9976 3122644 ChemDiv3_011712 COc1ccc(cc1)C2C3C4CCC(C4)C3Sc5[nH]c(=S)sc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E09 compound treatment 0.245 -0.0164 -0.51 0.264 0.00727 0.26 -0.176 -0.3047 3035280 ChemDiv3_011713 CCc1ccc(cc1)C(O)(C(CN2CCOCC2)c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E10 compound treatment 0.26 -0.0014 -0.04 0.228 -0.0287 -1.05 -0.7708 -0.7361 3122645 ChemDiv3_011714 CC1(C)CC(=O)C(CO1)C2(O)C(=O)N(CN3CCOCC3)c4ccccc42 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E11 compound treatment 0.259 -0.0024 -0.08 0.241 -0.0157 -0.57 -0.4582 -0.7931 1251385 ChemDiv3_011715 CN(C)C1CCCCC1NS(=O)(=O)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E12 compound treatment 0.242 -0.0194 -0.61 0.261 0.00427 0.16 -0.3197 -0.5099 3122646 ChemDiv3_011716 COC(=O)C1CN(C(=O)COc2ccccc2)c3ccccc3O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E13 compound treatment 0.252 -0.0094 -0.29 0.248 -0.00873 -0.32 -0.433 -0.9993 3122647 ChemDiv3_011717 Fc1ccc(cc1)C(=O)CCCSc2nnc3c4ccccc4n(CC=C)c3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E14 compound treatment 0.259 -0.0024 -0.08 0.252 -0.00473 -0.17 -0.175 -0.9308 3035283 ChemDiv3_011718 O=C(NCCCc1nc2ccccc2n1CCCOc3ccccc3)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E15 compound treatment 0.246 -0.0154 -0.48 0.25 -0.00673 -0.25 -0.5144 -0.9508 3122648 ChemDiv3_011719 COc1ccc(cc1)c2cc(OC(=O)c3ccccc3)cc4sc(=O)oc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E16 compound treatment 0.25 -0.0114 -0.36 0.261 0.00427 0.16 -0.1426 -0.3662 3035324 ChemDiv3_011720 CS(=O)CCNC(=O)Nc1ccc(Cl)c(Cl)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E17 compound treatment 0.265 0.0036 0.11 0.195 -0.0617 -2.25 -1.5097 -0.6708 3035326 ChemDiv3_011721 CCC(Sc1nnc2c3ccccc3n(CC=C)c2n1)C(=O)Nc4nnc(s4)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E18 compound treatment 0.21 -0.0514 -1.61 0.254 -0.00273 -0.1 -1.2085 -0.7494 3035327 ChemDiv3_011722 Cn1nnc2c(NCC(=O)C(C)(C)C)nc(Cc3ccc(Cl)cc3Cl)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E19 compound treatment 0.131 -0.13 -4.08 0.261 0.00427 0.16 -2.7775 -0.6797 3035329 ChemDiv3_011723 COc1cccc(c1)c2noc(n2)c3ccc(Br)o3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E20 compound treatment 0.239 -0.0224 -0.7 0.26 0.00327 0.12 -0.4119 -0.5789 3035330 ChemDiv3_011724 CC(C)/C=C(/C(=O)c1ccc(Cl)cc1Cl)\n2cncn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E21 compound treatment 0.271 0.0096 0.3 0.268 0.0113 0.41 0.5026 0.9883 3035332 ChemDiv3_011725 CN(Cc1cc2ccccc2nc1O)S(=O)(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E22 compound treatment 0.221 -0.0404 -1.27 0.226 -0.0307 -1.12 -1.6858 -0.9981 3035333 ChemDiv3_011726 CCN(c1nnc(NC(=O)Nc2ccc(CC)cc2)s1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E23 mock treatment 0.264 0.0026 0.08 0.21 -0.0467 -1.7 -1.1457 -0.6725 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 E24 positive control 0.001 -0.26 -8.15 0.001 -0.256 -9.31 -12.3501 -0.9978 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F01 compound treatment 0.215 -0.0464 -1.45 0.208 -0.0487 -1.77 -2.2821 -0.9951 3122649 ChemDiv3_011727 CCC1N(CCn2c(C)ccc12)C(=O)NC3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F02 compound treatment 0.23 -0.0314 -0.98 0.195 -0.0617 -2.25 -2.2847 -0.9312 3035336 ChemDiv3_011728 CCc1ccccc1NC(=O)CCCn2sc3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F03 compound treatment 0.21 -0.0514 -1.61 0.193 -0.0637 -2.32 -2.779 -0.984 3122650 ChemDiv3_011729 CNC(=O)C(C)n1c2ccccc2c3nc(=O)cc(C)n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F04 compound treatment 0.164 -0.0974 -3.05 0.16 -0.0967 -3.52 -4.6472 -0.9974 3122651 ChemDiv3_011730 NC(=O)C1CCN(CC1)c2nc(c3cccc(Cl)c3)c4COc5ccccc5-c4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F05 compound treatment 0.226 -0.0354 -1.11 0.213 -0.0437 -1.59 -1.9098 -0.9843 3035338 ChemDiv3_011731 Brc1ccccc1NC(=O)CSCc2cnn(c2n3cccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F06 compound treatment 0.276 0.0146 0.46 0.265 0.00827 0.3 0.5361 0.9794 3035340 ChemDiv3_011732 COC(=O)c1cc(cn1C)S(=O)(=O)N(C)C2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F07 compound treatment 0.226 -0.0354 -1.11 0.226 -0.0307 -1.12 -1.5751 -1.0 3122652 ChemDiv3_011733 Cc1c(oc2CCc3cn[nH]c3-c12)C(=O)Nc4cc(C)cc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F08 compound treatment 0.259 -0.0024 -0.08 0.24 -0.0167 -0.61 -0.484 -0.7884 3122653 ChemDiv3_011734 CCOC(=O)c1cc(cn1C)S(=O)(=O)N(CC)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F09 compound treatment 0.166 -0.0954 -2.99 0.179 -0.0777 -2.83 -4.1137 -0.9996 3035342 ChemDiv3_011735 CC(NC1=NS(=O)(=O)C(=C1C)c2ccc(C)cc2)C3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F10 compound treatment 0.248 -0.0134 -0.42 0.271 0.0143 0.52 0.0706 0.1058 3122654 ChemDiv3_011736 CC1Cc2ccccc2N1S(=O)(=O)c3cc(Br)cnc3N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F11 compound treatment 0.2 -0.0614 -1.92 0.252 -0.00473 -0.17 -1.4814 -0.7674 3122655 ChemDiv3_011737 CC1CN(C(=O)CCC(=O)NCc2ccco2)c3ccccc3O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F12 compound treatment 0.212 -0.0494 -1.55 0.248 -0.00873 -0.32 -1.3187 -0.835 3035346 ChemDiv3_011738 CC(=O)Nc1ccc(cc1)c2nnc3n(Cc4ccccc4Cl)c(=O)c5ccccc5n23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F13 compound treatment 0.224 -0.0374 -1.17 0.23 -0.0267 -0.97 -1.5164 -0.9958 3122656 ChemDiv3_011739 CCCCN(C)C(=O)c1[nH]c2ccccc2c1Sc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F14 compound treatment 0.258 -0.0034 -0.11 0.254 -0.00273 -0.1 -0.1457 -0.9994 3122657 ChemDiv3_011740 CN(C(=O)c1noc-2c1COc3ccccc23)c4cccc(c4)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F15 compound treatment 0.241 -0.0204 -0.64 0.214 -0.0427 -1.56 -1.5519 -0.9227 3035348 ChemDiv3_011741 COc1ccc2c(Sc3ccccc3)c([nH]c2c1)C(=O)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F16 compound treatment 0.247 -0.0144 -0.45 0.177 -0.0797 -2.9 -2.3717 -0.8073 3122658 ChemDiv3_011742 Cn1nc(C(=O)N2CCCN(Cc3ccccc3Cl)C2)c4COc5ccccc5-c41 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F17 compound treatment 0.193 -0.0684 -2.14 0.24 -0.0167 -0.61 -1.9453 -0.8736 3035350 ChemDiv3_011743 CCCNC(=O)Cn1nc(C)c2sc3ccccc3c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F18 compound treatment 0.254 -0.0074 -0.23 0.265 0.00827 0.3 0.049 0.129 3122659 ChemDiv3_011744 COc1ccc(CCC(=O)NCc2cn3ccc(C)cc3n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F19 compound treatment 0.265 0.0036 0.11 0.275 0.0183 0.67 0.55 0.8153 3035352 ChemDiv3_011745 CC(C(=O)NCc1cccs1)n2ncn3cccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F20 compound treatment 0.241 -0.0204 -0.64 0.265 0.00827 0.3 -0.2389 -0.3382 3035393 ChemDiv3_011746 Cc1ccn2cc(CCNC(=O)C3CCCCC3)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F21 compound treatment 0.259 -0.0024 -0.08 0.252 -0.00473 -0.17 -0.175 -0.9308 3035395 ChemDiv3_011747 CC(C(=O)Nc1cc(C)ccc1C)n2sc3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F22 compound treatment 0.267 0.0056 0.18 0.227 -0.0297 -1.08 -0.6415 -0.585 3035397 ChemDiv3_011748 CN(C)S(=O)(=O)NCc1cn2ccc(C)cc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F23 mock treatment 0.186 -0.0754 -2.36 0.257 2.67E-4 0.01 -1.6626 -0.7042 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 F24 positive control 0.0 -0.261 -8.19 0.001 -0.256 -9.31 -12.3723 -0.9979 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G01 compound treatment 0.057 -0.204 -6.4 0.186 -0.0707 -2.58 -6.347 -0.92 3035398 ChemDiv3_011749 O=C(NC1CCCCC1)N2CCCCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G02 compound treatment 0.131 -0.13 -4.08 0.201 -0.0557 -2.03 -4.3223 -0.9479 3035399 ChemDiv3_011750 CC(C)(C)OC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)n3cnnn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G03 compound treatment 0.27 0.0086 0.27 0.257 2.67E-4 0.01 0.1973 0.7321 3035401 ChemDiv3_011751 Cc1[nH]c2c(c(nn2c(=O)c1Cc3ccccc3)C(F)(F)F)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G04 compound treatment 0.286 0.0246 0.77 0.241 -0.0157 -0.57 0.1396 0.1454 3035402 ChemDiv3_011752 CC(C)(C)OC(=O)N1CCN(CC1)C(=O)Nc2ccc(cc2)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G05 compound treatment 0.247 -0.0144 -0.45 0.252 -0.00473 -0.17 -0.4407 -0.913 3035404 ChemDiv3_011753 Cc1ccc(CSc2nnc(s2)n3c(=O)c(C#N)cc4c(=O)n5ccccc5nc34)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G06 compound treatment 0.271 0.0096 0.3 0.261 0.00427 0.16 0.3224 0.9528 3122660 ChemDiv3_011754 CCCCC1CCC(CC1)C(=O)N(Cc2sccc2C)C3CCS(=O)(=O)C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G07 compound treatment 0.259 -0.0024 -0.08 0.246 -0.0107 -0.39 -0.3295 -0.8279 3035406 ChemDiv3_011755 CC(C)Cn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G08 compound treatment 0.218 -0.0434 -1.36 0.124 -0.133 -4.83 -4.3784 -0.8721 3122661 ChemDiv3_011756 CCC(Sc1nc2ccccc2o1)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G09 compound treatment 0.162 -0.0994 -3.11 0.213 -0.0437 -1.59 -3.3269 -0.9516 3122662 ChemDiv3_011757 Cc1ccc(cc1)C2=NN=C(NC(=O)CSc3ccccc3)SC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G10 compound treatment 0.121 -0.14 -4.4 0.267 0.0103 0.37 -2.8444 -0.6447 3035409 ChemDiv3_011758 O=C(CCc1nc(no1)c2ccccc2)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G11 compound treatment 0.259 -0.0024 -0.08 0.248 -0.00873 -0.32 -0.278 -0.8508 1594495 ChemDiv3_011759 Cc1ccc(NC2CCCCC2NS(=O)(=O)c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G12 compound treatment 0.259 -0.0024 -0.08 0.272 0.0153 0.56 0.3399 0.606 3035411 ChemDiv3_011760 COC(=O)C1CN(C(=O)/C=C/c2ccccc2)c3ccccc3O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G13 compound treatment 0.265 0.0036 0.11 0.262 0.00527 0.19 0.2153 0.9679 3122663 ChemDiv3_011761 CC(C)n1c2ccccc2c3nnc(SCCCC(=O)c4ccc(F)cc4)nc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G14 compound treatment 0.264 0.0026 0.08 0.214 -0.0427 -1.56 -1.0427 -0.6692 3122664 ChemDiv3_011762 Cc1ccc(Nc2nc(SCc3ccccc3)nnc2C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G15 compound treatment 0.214 -0.0474 -1.48 0.122 -0.135 -4.91 -4.5185 -0.8816 3035413 ChemDiv3_011763 Cc1cc(C)c2c(CC(=O)Oc3ccc(Cl)cc3)coc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G16 compound treatment 0.12 -0.141 -4.43 0.265 0.00827 0.3 -2.9181 -0.6575 3122665 ChemDiv3_011764 CC(C)c1ccc(NC(=O)NCCS(=O)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G17 compound treatment 0.261 -4.0E-4 -0.01 0.244 -0.0127 -0.46 -0.3367 -0.7259 1302345 ChemDiv3_011765 O=C(CSC(=S)N1CCOCC1)c2c[nH]c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G18 compound treatment 0.251 -0.0104 -0.33 0.266 0.00927 0.34 0.0083 0.0177 3122666 ChemDiv3_011766 O=C1CC(=Nc2ncccc2N1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G19 compound treatment 0.268 0.0066 0.21 0.273 0.0163 0.59 0.565 0.9006 3035417 ChemDiv3_011767 FC(F)(F)c1ccc(cc1)c2noc(n2)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G20 compound treatment 0.222 -0.0394 -1.23 0.263 0.00627 0.23 -0.7111 -0.5667 3122667 ChemDiv3_011768 O=C(Nc1cccs1)Nc2ccccc2C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G21 compound treatment 0.303 0.0416 1.3 0.199 -0.0577 -2.1 -0.5653 -0.2286 3035418 ChemDiv3_011769 Cc1[nH]c2nc(nn2c(=O)c1C)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G22 compound treatment 0.235 -0.0264 -0.83 0.239 -0.0177 -0.65 -1.0411 -0.9925 3122668 ChemDiv3_011770 CCc1ccc(cc1)c2[nH]c3c(C#N)cnn3c2NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G23 mock treatment 0.212 -0.0494 -1.55 0.249 -0.00773 -0.28 -1.2929 -0.8223 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 G24 positive control 0.0 -0.261 -8.19 0.005 -0.252 -9.17 -12.2693 -0.9984 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H01 compound treatment 0.246 -0.0154 -0.48 0.174 -0.0827 -3.01 -2.4711 -0.81 3122669 ChemDiv3_011771 Cc1cccc2n(ncc12)C(=O)Nc3cccc(c3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H02 compound treatment 0.236 -0.0254 -0.8 0.235 -0.0217 -0.79 -1.122 -1.0 3035467 ChemDiv3_011772 Cc1ccccc1NC(=O)CCCn2sc3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H03 compound treatment 0.267 0.0056 0.18 0.257 2.67E-4 0.01 0.1309 0.7451 3035469 ChemDiv3_011773 CC(C(=O)Nc1c(F)c(F)cc(F)c1F)n2c3ccccc3c4nc(=O)cc(C)n24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H04 compound treatment 0.278 0.0166 0.52 0.253 -0.00373 -0.14 0.2714 0.5052 3035471 ChemDiv3_011774 COc1ccc(OC)c(Nc2nc(c3cccc(Cl)c3)c4COc5ccccc5-c4n2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H05 compound treatment 0.285 0.0236 0.74 0.266 0.00927 0.34 0.7611 0.9369 3035472 ChemDiv3_011775 CC(C)NC(=O)CSCc1cnn(c1n2cccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H06 compound treatment 0.25 -0.0114 -0.36 0.241 -0.0157 -0.57 -0.6575 -0.9741 3035473 ChemDiv3_011776 COC(=O)c1cc(cn1C)S(=O)(=O)NCCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H07 compound treatment 0.173 -0.0884 -2.77 0.109 -0.148 -5.38 -5.761 -0.9523 3035475 ChemDiv3_011777 COc1ccc(cc1)C2SCC(N2C(=O)Nc3ccc(C)c(C)c3)C(=O)NC4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H08 compound treatment 0.228 -0.0334 -1.05 0.25 -0.00673 -0.25 -0.9129 -0.8498 3122848 ChemDiv3_011778 CCOC(=O)c1cc(cn1C)S(=O)(=O)N2CCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H09 compound treatment 0.177 -0.0844 -2.64 0.262 0.00527 0.19 -1.7332 -0.6541 3122849 ChemDiv3_011779 COc1ccc(OC)c(CCNC2=NS(=O)(=O)C(=C2C)c3ccc(C)cc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H10 compound treatment 0.239 -0.0224 -0.7 0.267 0.0103 0.37 -0.2316 -0.2914 3035477 ChemDiv3_011780 Cc1cc(F)ccc1NS(=O)(=O)c2cc(Br)cnc2N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H11 compound treatment 0.262 6.0E-4 0.02 0.252 -0.00473 -0.17 -0.1086 -0.6263 3122850 ChemDiv3_011781 CCc1cccc(C)c1NC(=O)CCC(=O)N2CCOc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H12 compound treatment 0.242 -0.0194 -0.61 0.25 -0.00673 -0.25 -0.6029 -0.9204 3035479 ChemDiv3_011782 O=c1n(CCc2ccccc2)c3nnc(c4ccccc4)n3c5ccccc15 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H13 compound treatment 0.236 -0.0254 -0.8 0.218 -0.0387 -1.41 -1.5597 -0.9633 3122851 ChemDiv3_011783 CCCNC(=O)c1[nH]c2ccccc2c1Sc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H14 compound treatment 0.245 -0.0164 -0.51 0.164 -0.0927 -3.38 -2.7507 -0.8054 3035482 ChemDiv3_011784 CN(C(=O)c1noc-2c1CSc3ccccc23)c4cccc(c4)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H15 compound treatment 0.109 -0.152 -4.77 0.24 -0.0167 -0.61 -3.8053 -0.791 3122852 ChemDiv3_011785 CCCNC(=O)c1[nH]c2cc(OC)ccc2c1Sc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H16 compound treatment 0.239 -0.0224 -0.7 0.255 -0.00173 -0.06 -0.5406 -0.7676 3122853 ChemDiv3_011786 Cn1nc(C(=O)NCCN(Cc2ccco2)C3CCCC3)c4COc5ccccc5-c41 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H17 compound treatment 0.267 0.0056 0.18 0.255 -0.00173 -0.06 0.0794 0.4259 3035484 ChemDiv3_011787 CC(C(=O)N(C)Cc1ccccc1)n2nc(C)c3sc4ccccc4c3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H18 compound treatment 0.256 -0.0054 -0.17 0.265 0.00827 0.3 0.0933 0.2702 3122854 ChemDiv3_011788 Cc1cccn2cc(CNC(=O)c3ccccc3)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H19 compound treatment 0.26 -0.0014 -0.04 0.269 0.0123 0.45 0.2848 0.6347 3035486 ChemDiv3_011789 O=C(Cn1sc2ccccc2c1=O)N3CCN(CC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H20 compound treatment 0.237 -0.0244 -0.76 0.224 -0.0327 -1.19 -1.383 -0.9769 3122855 ChemDiv3_011790 Cc1ccn2cc(CCNC(=O)c3ccc(cc3)C(F)(F)F)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H21 compound treatment 0.246 -0.0154 -0.48 0.239 -0.0177 -0.65 -0.7976 -0.9897 3122856 ChemDiv3_011791 CC(C(=O)Nc1ccc(Br)c(C)c1)n2sc3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H22 compound treatment 0.244 -0.0174 -0.54 0.288 0.0313 1.14 0.4197 0.3326 3035489 ChemDiv3_011792 Cc1cccn2cc(CNS(=O)(=O)c3cccc(F)c3)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H23 mock treatment 0.268 0.0066 0.21 0.262 0.00527 0.19 0.2817 0.9993 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 H24 positive control 0.0 -0.261 -8.19 0.002 -0.255 -9.28 -12.3465 -0.9981 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I01 compound treatment 0.251 -0.0104 -0.33 0.166 -0.0907 -3.3 -2.5664 -0.7731 3122857 ChemDiv3_011793 Cc1cccc(C)c1NC(=O)NC2CCc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I02 compound treatment 0.264 0.0026 0.08 0.264 0.00727 0.26 0.2447 0.8838 3035491 ChemDiv3_011794 COc1cc(ccc1n2cnnn2)S(=O)(=O)N3CCCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I03 compound treatment 0.218 -0.0434 -1.36 0.213 -0.0437 -1.59 -2.087 -0.9969 3122858 ChemDiv3_011795 COc1ccc(cc1)c2c(C)nn3c(=O)c(Cc4ccccc4)c(C)[nH]c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I04 compound treatment 0.266 0.0046 0.14 0.245 -0.0117 -0.43 -0.2002 -0.4441 3035493 ChemDiv3_011796 Cn1ncc2c3nc(nn3cnc12)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I05 compound treatment 0.249 -0.0124 -0.39 0.231 -0.0257 -0.94 -0.9371 -0.9239 3122859 ChemDiv3_011797 FC(F)(F)c1cccc(c1)n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I06 compound treatment 0.214 -0.0474 -1.48 0.213 -0.0437 -1.59 -2.1755 -0.9994 3034374 ChemDiv3_011798 Cc1ccc(CN(C2CCS(=O)(=O)C2)C(=O)COc3c(F)c(F)c(F)c(F)c3F)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I07 compound treatment 0.256 -0.0054 -0.17 0.262 0.00527 0.19 0.016 0.0627 3034376 ChemDiv3_011799 CCCCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I08 compound treatment 0.197 -0.0644 -2.02 0.252 -0.00473 -0.17 -1.5478 -0.7648 3034377 ChemDiv3_011800 CC(C)Cc1nc2ccccc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I09 compound treatment 0.23 -0.0314 -0.98 0.24 -0.0167 -0.61 -1.1261 -0.9735 3034379 ChemDiv3_011801 Cc1ccc(cc1)C2=NN=C(NC(=O)C(F)(F)F)SC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I10 compound treatment 0.252 -0.0094 -0.29 0.279 0.0223 0.81 0.3652 0.4234 3034380 ChemDiv3_011802 CC(=O)N1C2=C(CCCC2)C(=O)NC31CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I11 compound treatment 0.262 6.0E-4 0.02 0.254 -0.00273 -0.1 -0.0571 -0.5637 3034381 ChemDiv3_011803 COc1ccccc1NC2CCCCC2NS(=O)(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I12 compound treatment 0.245 -0.0164 -0.51 0.27 0.0133 0.48 -0.0216 -0.0306 3034383 ChemDiv3_011804 COc1cccc(CN(C2CCS(=O)(=O)C2)C(=O)/C=C/c3ccccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I13 compound treatment 0.258 -0.0034 -0.11 0.144 -0.113 -4.1 -2.9778 -0.7252 3122860 ChemDiv3_011805 Cn1c2ccccc2c3nnc(SCCCC(=O)c4ccc5OCCOc5c4)nc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I14 compound treatment 0.129 -0.132 -4.15 0.262 0.00527 0.19 -2.796 -0.6737 1510276 ChemDiv3_011806 OC(=O)CC(NC(=O)C(c1ccccc1)c2ccccc2)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I15 compound treatment 0.24 -0.0214 -0.67 0.255 -0.00173 -0.06 -0.5185 -0.7703 3034385 ChemDiv3_011807 CCc1nnc(NC(=O)Cc2coc3ccc(C)cc23)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I16 compound treatment 0.239 -0.0224 -0.7 0.253 -0.00373 -0.14 -0.5921 -0.8287 3122861 ChemDiv3_011808 Fc1ccc(NC(=O)N2CCC3(CC2)N(CNC3=O)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I17 compound treatment 0.196 -0.0654 -2.05 0.194 -0.0627 -2.28 -3.0633 -0.9985 1374294 ChemDiv3_011809 O=C(c1c[nH]c2ccccc12)c3sc(nc3c4ccccc4)N5CCOCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I18 compound treatment 0.264 0.0026 0.08 0.28 0.0233 0.85 0.6566 0.7715 3122862 ChemDiv3_011810 O=C(COc1nsnc1N2CCOCC2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I19 compound treatment 0.252 -0.0094 -0.29 0.228 -0.0287 -1.05 -0.9479 -0.8722 3122863 ChemDiv3_011811 CCCCN(Cc1cc2cccc(C)c2nc1O)S(=O)(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I20 compound treatment 0.246 -0.0154 -0.48 0.223 -0.0337 -1.23 -1.2095 -0.9166 3034389 ChemDiv3_011812 Cc1cc(NC(=O)Nc2cccs2)no1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I21 compound treatment 0.237 -0.0244 -0.76 0.269 0.0123 0.45 -0.2244 -0.2536 3034391 ChemDiv3_011813 Cc1[nH]c2nc(Cc3ccccc3)nn2c(=O)c1Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I22 compound treatment 0.24 -0.0214 -0.67 0.256 -7.33E-4 -0.03 -0.4927 -0.7347 3122864 ChemDiv3_011814 CC1CCC(CC1)Nc2c([nH]c3c(C#N)cnn23)c4cccc(Br)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I23 mock treatment 0.265 0.0036 0.11 0.264 0.00727 0.26 0.2668 0.9277 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 I24 positive control 0.001 -0.26 -8.15 0.004 -0.253 -9.2 -12.2729 -0.9982 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J01 compound treatment 0.221 -0.0404 -1.27 0.208 -0.0487 -1.77 -2.1493 -0.9862 3122865 ChemDiv3_011815 CNC(=O)c1oc2ccc3OC4(CCCCC4)CC(=O)c3c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J02 compound treatment 0.258 -0.0034 -0.11 0.257 2.67E-4 0.01 -0.0684 -0.64 3034393 ChemDiv3_011816 O=C(CCCn1sc2ccccc2c1=O)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J03 compound treatment 0.278 0.0166 0.52 0.27 0.0133 0.48 0.7091 0.9993 3122866 ChemDiv3_011817 CCC(C(=O)NC1CCCC1)n2c3ccccc3c4nc(=O)cc(C)n24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J04 compound treatment 0.23 -0.0314 -0.98 0.202 -0.0547 -1.99 -2.1045 -0.947 3034395 ChemDiv3_011818 CCN1CCN(CC1)c2nc(c3cccc(Cl)c3)c4COc5ccccc5-c4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J05 compound treatment 0.227 -0.0344 -1.08 0.209 -0.0477 -1.74 -1.9907 -0.9735 3122867 ChemDiv3_011819 CC1CCCC(NC(=O)CSCc2cnn(c2n3cccc3)c4ccccc4)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J06 compound treatment 0.234 -0.0274 -0.86 0.241 -0.0157 -0.57 -1.0118 -0.9807 3122868 ChemDiv3_011820 COC(=O)c1cc(cn1C)S(=O)(=O)N2CCN(CC2)c3cccc(c3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J07 compound treatment 0.172 -0.0894 -2.8 0.234 -0.0227 -0.83 -2.5648 -0.8786 3034397 ChemDiv3_011821 COc1ccc(cc1)C2SCC(N2C(=O)Nc3ccc(C)c(C)c3)C(=O)NC(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J08 compound treatment 0.222 -0.0394 -1.23 0.248 -0.00873 -0.32 -1.0973 -0.8612 3122869 ChemDiv3_011822 CCOC(=O)c1cc(cn1C)S(=O)(=O)NCC2CCCO2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J09 compound treatment 0.259 -0.0024 -0.08 0.272 0.0153 0.56 0.3399 0.606 3122870 ChemDiv3_011823 CN(Cc1ccccc1)C(=O)c2sc3nc(C)cc(C)c3c2n4cccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J10 compound treatment 0.241 -0.0204 -0.64 0.265 0.00827 0.3 -0.2389 -0.3382 3034400 ChemDiv3_011824 CN(c1ccc(C)cc1)S(=O)(=O)c2cc(Br)cnc2N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J11 compound treatment 0.271 0.0096 0.3 0.265 0.00827 0.3 0.4254 1.0 3122871 ChemDiv3_011825 CCOc1ccc(CCNC(=O)Cn2ncn3nc(cc3c2=O)c4cccs4)cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J12 compound treatment 0.245 -0.0164 -0.51 0.221 -0.0357 -1.3 -1.2832 -0.9173 3034456 ChemDiv3_011826 CN(CC(=O)NCc1ccccn1)S(=O)(=O)c2cc(Br)cnc2N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J13 compound treatment 0.218 -0.0434 -1.36 0.198 -0.0587 -2.14 -2.4732 -0.9761 3034458 ChemDiv3_011827 Cc1ccc2c(Sc3ccc(Cl)cc3)c([nH]c2c1)C(=O)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J14 compound treatment 0.233 -0.0284 -0.89 0.254 -0.00273 -0.1 -0.6992 -0.7814 3034460 ChemDiv3_011828 CCC(C)NC(=O)c1nn(C)c-2c1COc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J15 compound treatment 0.215 -0.0464 -1.45 0.249 -0.00773 -0.28 -1.2265 -0.8287 3034461 ChemDiv3_011829 COc1ccc2c(Sc3ccc(C)cc3)c([nH]c2c1)C(=O)NCCc4ccc(OC)c(OC)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J16 compound treatment 0.193 -0.0684 -2.14 0.211 -0.0457 -1.67 -2.692 -0.9923 3034463 ChemDiv3_011830 Cc1c(sc2nc3SCC(=Nn3c(=O)c12)c4cc(O)ccc4O)C(=O)Nc5ccccc5Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J17 compound treatment 0.265 0.0036 0.11 0.251 -0.00573 -0.21 -0.0679 -0.2862 3034465 ChemDiv3_011831 CNC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J18 compound treatment 0.265 0.0036 0.11 0.272 0.0153 0.56 0.4728 0.8335 3122872 ChemDiv3_011832 Cc1cccn2cc(CNC(=O)C(C)(C)C)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J19 compound treatment 0.267 0.0056 0.18 0.209 -0.0477 -1.74 -1.105 -0.6326 3034466 ChemDiv3_011833 O=C(Cn1sc2ccccc2c1=O)N3CCN(CC3)C(=O)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J20 compound treatment 0.23 -0.0314 -0.98 0.26 0.00327 0.12 -0.6112 -0.6171 3122873 ChemDiv3_011834 CCOc1ccccc1C(=O)NCCc2cn3ccc(C)cc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J21 compound treatment 0.282 0.0206 0.65 0.271 0.0143 0.52 0.8234 0.9942 3034468 ChemDiv3_011835 CNC(=O)C(C)n1sc2ccccc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J22 compound treatment 0.258 -0.0034 -0.11 0.271 0.0143 0.52 0.292 0.5507 3122874 ChemDiv3_011836 CCc1ccc(s1)S(=O)(=O)NCCc2cn3ccccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J23 mock treatment 0.269 0.0076 0.24 0.264 0.00727 0.26 0.3554 0.9986 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 J24 positive control 0.002 -0.259 -8.12 0.0 -0.257 -9.35 -12.3537 -0.9975 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K01 compound treatment 0.26 -0.0014 -0.04 0.253 -0.00373 -0.14 -0.1271 -0.89 3122875 ChemDiv3_011837 CC1CCCC(C)N1NC(=O)Nc2c(C)cccc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K02 compound treatment 0.248 -0.0134 -0.42 0.248 -0.00873 -0.32 -0.5216 -0.9906 3034471 ChemDiv3_011838 CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N2CCC3(CC2)OCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K03 compound treatment 0.274 0.0126 0.39 0.256 -7.33E-4 -0.03 0.2601 0.6577 3123052 ChemDiv3_011839 COc1ccc(cc1)c2c(C)nn3c(N)c(cnc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K04 compound treatment 0.277 0.0156 0.49 0.246 -0.0107 -0.39 0.0691 0.1104 3034473 ChemDiv3_011840 Cn1ncc2c3nc(Cc4ccccc4)nn3cnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K05 compound treatment 0.176 -0.0854 -2.67 0.163 -0.0937 -3.41 -4.3043 -0.9927 3123053 ChemDiv3_011841 COc1ccc(cc1Cl)n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K06 compound treatment 0.246 -0.0154 -0.48 0.263 0.00627 0.23 -0.1796 -0.3367 3034475 ChemDiv3_011842 O=C(N(Cc1ccco1)C2CCS(=O)(=O)C2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K07 compound treatment 0.156 -0.105 -3.3 0.231 -0.0257 -0.94 -2.9963 -0.8733 3123054 ChemDiv3_011843 COc1ccc(Cn2nnc3c(O)nc(nc23)C4CCCN(C4)S(=O)(=O)c5ccccc5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K08 compound treatment 0.225 -0.0364 -1.14 0.221 -0.0357 -1.3 -1.726 -0.9978 1708292 ChemDiv3_011844 CC(C)OC(=O)C(C)Oc1ccc2c(cc(=O)oc2c1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K09 compound treatment 0.254 -0.0074 -0.23 0.264 0.00727 0.26 0.0232 0.0661 3034478 ChemDiv3_011845 NC(=O)C(Cc1ccccc1)N2C(=O)C3C4CC(C=C4)C3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K10 compound treatment 0.25 -0.0114 -0.36 0.282 0.0253 0.92 0.3981 0.4034 3123055 ChemDiv3_011846 O=C(N1C2=C(CCCC2)C(=O)NC31CCCCC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K11 compound treatment 0.237 -0.0244 -0.76 0.228 -0.0287 -1.05 -1.2801 -0.9881 3123056 ChemDiv3_011847 Brc1ccccc1NC2CCCCC2NS(=O)(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K12 compound treatment 0.239 -0.0224 -0.7 0.117 -0.14 -5.09 -4.0937 -0.7971 3034480 ChemDiv3_011848 COc1ccc(cc1)c2n(cc3n(C)c(=O)n(C)c(=O)c23)c4cccc(NC(=O)C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K13 compound treatment 0.197 -0.0644 -2.02 0.253 -0.00373 -0.14 -1.5221 -0.7531 3123057 ChemDiv3_011849 CCCn1c2ccccc2c3nnc(SCCCC(=O)c4ccc5OCCOc5c4)nc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K14 compound treatment 0.275 0.0136 0.43 0.261 0.00427 0.16 0.411 0.9066 3034482 ChemDiv3_011850 OC(=O)CC(NC(=O)C(c1ccccc1)c2ccccc2)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K15 compound treatment 0.253 -0.0084 -0.26 0.268 0.0113 0.41 0.1041 0.2136 3123058 ChemDiv3_011851 CCc1ccc2occ(CC(=O)Nc3sc4CCCCc4c3C(=O)OC)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K16 compound treatment 0.254 -0.0074 -0.23 0.271 0.0143 0.52 0.2035 0.3577 3034538 ChemDiv3_011852 CC(C)(C)OC(=O)NC1CCN(CC1)C(=O)NC2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K17 compound treatment 0.237 -0.0244 -0.76 0.219 -0.0377 -1.37 -1.5118 -0.9616 1478592 ChemDiv3_011853 O=C(CSC(=S)N1CCOCC1)Nc2nc(cs2)c3c[nH]c4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K18 compound treatment 0.266 0.0046 0.14 0.22 -0.0367 -1.34 -0.8439 -0.6273 3034540 ChemDiv3_011854 Oc1nsnc1N2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K19 compound treatment 0.185 -0.0764 -2.39 0.233 -0.0237 -0.86 -2.3027 -0.9053 3034541 ChemDiv3_011855 CCCCn1nc(NS(=O)(=O)c2ccc(C)cc2)c3cc4cccc(C)c4nc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K20 compound treatment 0.175 -0.0864 -2.71 0.26 0.00327 0.12 -1.829 -0.6754 3034543 ChemDiv3_011856 Cc1nn(CC(=O)NC2CCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K21 compound treatment 0.281 0.0196 0.61 0.269 0.0123 0.45 0.7498 0.9878 3034544 ChemDiv3_011857 CCCc1cc(=O)n2ncnc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K22 compound treatment 0.243 -0.0184 -0.58 0.258 0.00127 0.05 -0.3748 -0.6484 3034546 ChemDiv3_011858 N#Cc1cnn2c(NC3CCCC3)c([nH]c12)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K23 mock treatment 0.227 -0.0344 -1.08 0.268 0.0113 0.41 -0.4716 -0.4091 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 K24 positive control 0.001 -0.26 -8.15 0.003 -0.254 -9.24 -12.2986 -0.9981 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L01 compound treatment 0.239 -0.0224 -0.7 0.217 -0.0397 -1.45 -1.519 -0.9448 3123059 ChemDiv3_011859 COc1cc(OC)c(NC(=O)c2oc3ccc4OC5(CCCC5)CC(=O)c4c3c2C)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L02 compound treatment 0.255 -0.0064 -0.2 0.261 0.00427 0.16 -0.0319 -0.1256 3034548 ChemDiv3_011860 O=C(CCCn1sc2ccccc2c1=O)NC3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L03 compound treatment 0.268 0.0066 0.21 0.256 -7.33E-4 -0.03 0.1273 0.6107 3123060 ChemDiv3_011861 CCC(C(=O)Nc1ccccc1CC)n2c3ccccc3c4nc(=O)cc(C)n24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L04 compound treatment 0.216 -0.0454 -1.42 0.187 -0.0697 -2.54 -2.8007 -0.9624 3034550 ChemDiv3_011862 Clc1cccc(c1)c2nc(NCCCN3CCCC3=O)nc-4c2COc5ccccc54 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L05 compound treatment 0.26 -0.0014 -0.04 0.252 -0.00473 -0.17 -0.1529 -0.8596 3123061 ChemDiv3_011863 CNC(=O)CSCc1cnn(c1n2cccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L06 compound treatment 0.236 -0.0254 -0.8 0.268 0.0113 0.41 -0.2723 -0.3043 3123062 ChemDiv3_011864 COC(=O)c1cc(cn1C)S(=O)(=O)N2C(C)Cc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L07 compound treatment 0.244 -0.0174 -0.54 0.242 -0.0147 -0.54 -0.7646 -1.0 3123063 ChemDiv3_011865 COc1ccccc1NC(=O)N2C(CSC2c3ccccc3C)C(=O)NCc4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L08 compound treatment 0.253 -0.0084 -0.26 0.242 -0.0147 -0.54 -0.5653 -0.9462 3034553 ChemDiv3_011866 COc1ccc(NS(=O)(=O)c2cc(Br)cnc2N)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L09 compound treatment 0.267 0.0056 0.18 0.272 0.0153 0.56 0.5171 0.8871 3034555 ChemDiv3_011867 CC1CCN(CC1)C(=O)c2sc3nc(C)cc(C)c3c2n4cccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L10 compound treatment 0.25 -0.0114 -0.36 0.268 0.0113 0.41 0.0377 0.0693 3123064 ChemDiv3_011868 CCN(CC)S(=O)(=O)c1cc(Br)cnc1N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L11 compound treatment 0.26 -0.0014 -0.04 0.209 -0.0477 -1.74 -1.26 -0.7247 3123065 ChemDiv3_011869 O=C(Cn1ncn2nc(cc2c1=O)c3ccco3)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L12 compound treatment 0.192 -0.0694 -2.17 0.242 -0.0147 -0.54 -1.916 -0.856 3034558 ChemDiv3_011870 CN(CC(=O)NC1CCCC1)S(=O)(=O)c2cc(Br)cnc2N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L13 compound treatment 0.245 -0.0164 -0.51 0.237 -0.0197 -0.72 -0.8712 -0.9864 3123066 ChemDiv3_011871 Cc1ccc2c(Sc3ccc(Cl)cc3)c([nH]c2c1)C(=O)NCCN4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L14 compound treatment 0.249 -0.0124 -0.39 0.242 -0.0147 -0.54 -0.6539 -0.9874 3034559 ChemDiv3_011872 COc1ccccc1CNC(=O)c2nn(C)c-3c2COc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L15 compound treatment 0.223 -0.0384 -1.2 0.243 -0.0137 -0.5 -1.2038 -0.9244 3123067 ChemDiv3_011873 COc1ccc2c(Sc3ccc(Cl)cc3)c([nH]c2c1)C(=O)N(C)Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L16 compound treatment 0.247 -0.0144 -0.45 0.259 0.00227 0.08 -0.2605 -0.5682 3034561 ChemDiv3_011874 O=C(NCc1cn2ccccc2n1)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L17 compound treatment 0.267 0.0056 0.18 0.249 -0.00773 -0.28 -0.0751 -0.2264 3123068 ChemDiv3_011875 CCC(C(=O)N1CCCC1)n2nc(C)c3sc4ccccc4c3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L18 compound treatment 0.264 0.0026 0.08 0.213 -0.0437 -1.59 -1.0684 -0.6701 3123069 ChemDiv3_011876 Cc1cccn2cc(CNC(=O)CC3CCCC3)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L19 compound treatment 0.223 -0.0384 -1.2 0.267 0.0103 0.37 -0.5859 -0.4653 3034563 ChemDiv3_011877 O=C(Cn1sc2ccccc2c1=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L20 compound treatment 0.238 -0.0234 -0.73 0.258 0.00127 0.05 -0.4855 -0.6613 3123070 ChemDiv3_011878 Cc1cccn2cc(CCNC(=O)CC3CCCCC3)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L21 compound treatment 0.257 -0.0044 -0.14 0.251 -0.00573 -0.21 -0.245 -0.9797 3034564 ChemDiv3_011879 CCC(C(=O)N1CCN(CC1)c2cc(C)ccc2C)n3sc4ccccc4c3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L22 compound treatment 0.252 -0.0094 -0.29 0.266 0.00927 0.34 0.0305 0.068 3034624 ChemDiv3_011880 O=S(=O)(NCCc1cn2ccccc2n1)c3ccc4CCCCc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L23 mock treatment 0.234 -0.0274 -0.86 0.258 0.00127 0.05 -0.5741 -0.6681 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 L24 positive control 0.0 -0.261 -8.19 -0.004 -0.261 -9.49 -12.501 -0.9973 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M01 compound treatment 0.256 -0.0054 -0.17 0.249 -0.00773 -0.28 -0.3187 -0.9702 3034626 ChemDiv3_011881 CCOc1ccc(NC(=O)NN2C(C)CCCC2C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M02 compound treatment 0.243 -0.0184 -0.58 0.267 0.0103 0.37 -0.1431 -0.2083 3034627 ChemDiv3_011882 COc1cc(ccc1n2cnnn2)S(=O)(=O)NCCc3c[nH]c4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M03 compound treatment 0.276 0.0146 0.46 0.264 0.00727 0.26 0.5104 0.9662 3034628 ChemDiv3_011883 COc1cccc2c1oc(=O)c3c(NC(=O)C)nc4CCCCCc4c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M04 compound treatment 0.214 -0.0474 -1.48 0.159 -0.0977 -3.56 -3.5659 -0.9248 3034630 ChemDiv3_011884 Cc1cccc(C)c1OCc2nc3c4cnn(C)c4ncn3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M05 compound treatment 0.279 0.0176 0.55 0.263 0.00627 0.23 0.551 0.9238 3034631 ChemDiv3_011885 O=c1c(C#N)cc2c(=O)n3ccccc3nc2n1CCN4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M06 compound treatment 0.117 -0.144 -4.52 0.113 -0.144 -5.23 -6.898 -0.9973 1320773 ChemDiv3_011886 Cn1c(=O)[nH]c2nnc(nc2c1=O)c3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M07 compound treatment 0.244 -0.0174 -0.54 0.243 -0.0137 -0.5 -0.7389 -0.9991 3123071 ChemDiv3_011887 CCN(CC)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)S(=O)(=O)c3ncccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M08 compound treatment 0.213 -0.0484 -1.52 0.204 -0.0527 -1.92 -2.4294 -0.9931 3034634 ChemDiv3_011888 Cc1cc(OCC(=O)N(Cc2ccco2)Cc3ccc(Cl)cc3)cc(C)c1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M09 compound treatment 0.257 -0.0044 -0.14 0.265 0.00827 0.3 0.1154 0.3486 3123072 ChemDiv3_011889 CN(C)C(=O)C(Cc1ccccc1)N2C(=O)C3C4CC(C=C4)C3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M10 compound treatment 0.251 -0.0104 -0.33 0.247 -0.00973 -0.35 -0.4809 -0.9991 3034636 ChemDiv3_011890 Clc1ccc(cc1)c2nn3c(nnc3c4ccccc24)c5ccco5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M11 compound treatment 0.267 0.0056 0.18 0.186 -0.0707 -2.58 -1.6972 -0.6574 3123073 ChemDiv3_011891 CC(C)(C)NC1CCCCC1NS(=O)(=O)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M12 compound treatment 0.159 -0.102 -3.21 0.267 0.0103 0.37 -2.003 -0.6205 3034638 ChemDiv3_011892 Cn1c(=O)n(C)c2cn(c(c3ccc(cc3)C(C)(C)C)c2c1=O)c4cc(N)c(Cl)cc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M13 compound treatment 0.257 -0.0044 -0.14 0.255 -0.00173 -0.06 -0.1421 -0.9374 3123074 ChemDiv3_011893 Cc1nnc(SCCCC(=O)c2ccc(cc2)C(C)(C)C)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M14 compound treatment 0.269 0.0076 0.24 0.258 0.00127 0.05 0.2009 0.8287 3123075 ChemDiv3_011894 OC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c2ccc(F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M15 compound treatment 0.243 -0.0184 -0.58 0.245 -0.0117 -0.43 -0.7095 -0.9892 3034641 ChemDiv3_011895 Cc1cc(C)c2c(CC(=O)Nc3c(oc4ccccc34)C(=O)c5ccccc5)coc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M16 compound treatment 0.222 -0.0394 -1.23 0.237 -0.0197 -0.72 -1.3805 -0.9669 3123076 ChemDiv3_011896 COc1ccc(cc1)c2ccc(Nc3ccc(OC(F)(F)F)cc3)nn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M17 compound treatment 0.258 -0.0034 -0.11 0.184 -0.0727 -2.65 -1.9479 -0.7349 3123077 ChemDiv3_011897 Oc1cc(nc(SCC(=O)c2c[nH]c3ccccc23)n1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M18 compound treatment 0.204 -0.0574 -1.8 0.268 0.0113 0.41 -0.9809 -0.532 3034643 ChemDiv3_011898 Nc1nnc(CC(=O)N2CCCCC2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M19 compound treatment 0.214 -0.0474 -1.48 0.233 -0.0237 -0.86 -1.6606 -0.9669 3123078 ChemDiv3_011899 Cc1ccc2nc(O)c(CN(C3CCCCC3)S(=O)(=O)c4ccccc4)cc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M20 compound treatment 0.241 -0.0204 -0.64 0.251 -0.00573 -0.21 -0.5993 -0.8918 3034645 ChemDiv3_011900 CC1CCCCN1c2nnc(NC(=O)Nc3cccc(C)c3C)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M21 compound treatment 0.266 0.0046 0.14 0.266 0.00927 0.34 0.3404 0.928 3123258 ChemDiv3_011901 CC1(O)Cc2[nH]nc(O)c2C(C1C(=O)OCC=C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M22 compound treatment 0.175 -0.0864 -2.71 0.272 0.0153 0.56 -1.52 -0.5503 3034647 ChemDiv3_011902 CC1CCCC(NC(=O)CCCC(=O)n2ncc3cc(C)ccc23)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M23 mock treatment 0.28 0.0186 0.58 0.264 0.00727 0.26 0.5989 0.9363 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 M24 positive control 0.001 -0.26 -8.15 0.0 -0.257 -9.35 -12.3759 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N01 compound treatment 0.254 -0.0074 -0.23 0.25 -0.00673 -0.25 -0.3372 -0.9996 3123259 ChemDiv3_011903 COc1cccc(NC(=O)Cn2c3ccccc3c4nc(=O)cc(C)n24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N02 compound treatment 0.259 -0.0024 -0.08 0.268 0.0113 0.41 0.2369 0.5681 3123260 ChemDiv3_011904 O=C(CCCn1sc2ccccc2c1=O)NCc3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N03 compound treatment 0.278 0.0166 0.52 0.24 -0.0167 -0.61 -0.0633 -0.079 3034649 ChemDiv3_011905 CCC(C(=O)NC(C)C)n1c2ccccc2c3nc(=O)cc(C)n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N04 compound treatment 0.155 -0.106 -3.33 0.209 -0.0477 -1.74 -3.5849 -0.954 3123261 ChemDiv3_011906 CN1C(=CC(=NS1(=O)=O)c2ccc(C)cc2)C(=O)Nc3sc4CCCCc4c3C(=O)N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N05 compound treatment 0.239 -0.0224 -0.7 0.259 0.00227 0.08 -0.4376 -0.6196 3034570 ChemDiv3_011907 O=C(NCc1ccccc1)C2CCN(Cc3cnn(c3n4cccc4)c5ccccc5)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N06 compound treatment 0.275 0.0136 0.43 0.266 0.00927 0.34 0.5397 0.9934 3034572 ChemDiv3_011908 COC(=O)c1cc(cn1C)S(=O)(=O)N2CCOCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N07 compound treatment 0.255 -0.0064 -0.2 0.251 -0.00573 -0.21 -0.2893 -0.9998 3034573 ChemDiv3_011909 CC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N08 compound treatment 0.253 -0.0084 -0.26 0.255 -0.00173 -0.06 -0.2306 -0.8526 3034576 ChemDiv3_011910 CN(Cc1ccccc1)S(=O)(=O)c2cc(Br)cnc2N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N09 compound treatment 0.24 -0.0214 -0.67 0.236 -0.0207 -0.75 -1.0077 -0.9982 3034577 ChemDiv3_011911 CNC(=O)c1sc2nc(C)cc(C)c2c1n3cccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N10 compound treatment 0.252 -0.0094 -0.29 0.245 -0.0117 -0.43 -0.5102 -0.9835 3034579 ChemDiv3_011912 CCCN(c1ccccc1OC)S(=O)(=O)c2cc(Br)cnc2N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N11 compound treatment 0.235 -0.0264 -0.83 0.189 -0.0677 -2.47 -2.3285 -0.8952 3034581 ChemDiv3_011913 CCNC(=O)C1CCCN(C1)c2nnc(s2)N3CCCC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N12 compound treatment 0.231 -0.0304 -0.95 0.236 -0.0207 -0.75 -1.2069 -0.9934 3123262 ChemDiv3_011914 CCc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N13 compound treatment 0.249 -0.0124 -0.39 0.234 -0.0227 -0.83 -0.8599 -0.9405 3123263 ChemDiv3_011915 CC(NC(=O)c1[nH]c2cc(C)ccc2c1Sc3ccc(Cl)cc3)c4ccc5OCCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N14 compound treatment 0.277 0.0156 0.49 0.269 0.0123 0.45 0.6612 0.999 3034586 ChemDiv3_011916 COc1ccc(C)cc1N(C)C(=O)c2nn(C)c-3c2COc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N15 compound treatment 0.221 -0.0404 -1.27 0.236 -0.0207 -0.75 -1.4284 -0.9696 3123264 ChemDiv3_011917 CCN1CCCC1CNC(=O)c2[nH]c3cc(OC)ccc3c2Sc4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N16 compound treatment 0.246 -0.0154 -0.48 0.256 -7.33E-4 -0.03 -0.3599 -0.7451 3034588 ChemDiv3_011918 FC(F)(F)c1cccc(c1)C(=O)NCc2cn3ccccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N17 compound treatment 0.214 -0.0474 -1.48 0.131 -0.126 -4.58 -4.2868 -0.8907 3034652 ChemDiv3_011919 CCC(C(=O)Nc1cccc(C)c1C)n2nc(C)c3sc4ccccc4c3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N18 compound treatment 0.184 -0.0774 -2.42 0.272 0.0153 0.56 -1.3207 -0.5311 3034655 ChemDiv3_011920 FC(F)(F)c1cccc(c1)C(=O)NCCc2cn3ccccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N19 compound treatment 0.27 0.0086 0.27 0.28 0.0233 0.85 0.7895 0.8881 3034656 ChemDiv3_011921 CC(C(=O)N1CCCCCC1)n2sc3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N20 compound treatment 0.246 -0.0154 -0.48 0.263 0.00627 0.23 -0.1796 -0.3367 3034659 ChemDiv3_011922 COc1ccc(cc1F)S(=O)(=O)NCc2cn3ccccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N21 compound treatment 0.277 0.0156 0.49 0.272 0.0153 0.56 0.7385 0.9979 3034662 ChemDiv3_011923 CCC(C(=O)NCc1cccc(OC)c1OC)n2sc3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N22 compound treatment 0.193 -0.0684 -2.14 0.272 0.0153 0.56 -1.1215 -0.5068 3034664 ChemDiv3_011924 Cc1ccn2cc(CCNS(=O)(=O)c3ccc(Cl)s3)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N23 mock treatment 0.275 0.0136 0.43 0.263 0.00627 0.23 0.4625 0.9572 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 N24 positive control 0.003 -0.258 -8.09 -0.001 -0.258 -9.38 -12.3573 -0.9973 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O01 compound treatment 0.255 -0.0064 -0.2 0.247 -0.00973 -0.35 -0.3923 -0.9636 1616600 ChemDiv3_011925 O=C(NCCc1c[nH]c2ccccc12)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O02 compound treatment 0.274 0.0126 0.39 0.274 0.0173 0.63 0.7236 0.9748 3123265 ChemDiv3_011926 OC(=O)COCC(=O)Nc1ccc2c(c1)oc3ccccc32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O03 compound treatment 0.205 -0.0564 -1.77 0.21 -0.0467 -1.7 -2.452 -0.9998 3123266 ChemDiv3_011927 CS/C(=N\c1cc(n[nH]1)c2ccccc2)/NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O04 compound treatment 0.275 0.0136 0.43 0.257 2.67E-4 0.01 0.308 0.723 3034668 ChemDiv3_011928 Cc1ccc(cc1)n2ncc3c4nc(Cc5ccccc5)nn4cnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O05 compound treatment 0.246 -0.0154 -0.48 0.265 0.00827 0.3 -0.1281 -0.2254 3123267 ChemDiv3_011929 O=c1c(C#N)cc2c(=O)n3ccccc3nc2n1CCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O06 compound treatment 0.272 0.0106 0.33 0.27 0.0133 0.48 0.5763 0.9832 3123268 ChemDiv3_011930 CSc1ncc(Cl)c(n1)C(=O)Nc2c(oc3ccccc23)C(=O)Nc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O07 compound treatment 0.262 6.0E-4 0.02 0.257 2.67E-4 0.01 0.0202 0.9528 3034673 ChemDiv3_011931 OC(CCN1CCOCC1)(C2CCCCC2)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O08 compound treatment 0.272 0.0106 0.33 0.258 0.00127 0.05 0.2673 0.7977 3123269 ChemDiv3_011932 CCCN1C(=O)C2(N(CCOC)C(=O)c3oc4ccccc4c(=O)c32)c5ccccc15 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O09 compound treatment 0.269 0.0076 0.24 0.219 -0.0377 -1.37 -0.8032 -0.576 3034851 ChemDiv3_011933 O=C(Nc1ccccc1)C(Cc2ccccc2)N3C(=O)C4C5CC(C=C5)C4C3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O10 compound treatment 0.231 -0.0304 -0.95 0.201 -0.0557 -2.03 -2.1081 -0.9405 3034852 ChemDiv3_011934 Oc1ccccc1c2n[nH]c3C(=O)N(Cc4ccco4)C(c23)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O11 compound treatment 0.24 -0.0214 -0.67 0.254 -0.00273 -0.1 -0.5442 -0.8033 3034917 ChemDiv3_011935 O=S(=O)(NC1CCCCC1NC2CCCCC2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O12 compound treatment 0.258 -0.0034 -0.11 0.267 0.0103 0.37 0.1891 0.4864 3034919 ChemDiv3_011936 CC(=C)n1c(=O)n(Cc2ccc(C)cc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O13 compound treatment 0.272 0.0106 0.33 0.264 0.00727 0.26 0.4218 0.9937 3034920 ChemDiv3_011937 Cc1cc2nsnc2c(c1C)S(=O)(=O)N3CCN=C3Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O14 compound treatment 0.28 0.0186 0.58 0.267 0.0103 0.37 0.6762 0.977 3034923 ChemDiv3_011938 CC(NC(=O)C(O)(c1ccccc1)c2ccccc2)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O15 compound treatment 0.222 -0.0394 -1.23 0.23 -0.0267 -0.97 -1.5607 -0.9931 3034925 ChemDiv3_011939 CCc1ccc(NC(=O)Cc2coc3ccc(cc23)C(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O16 compound treatment 0.259 -0.0024 -0.08 0.226 -0.0307 -1.12 -0.8444 -0.7529 3034926 ChemDiv3_011940 O=C(N1CCN(CC1)c2ncnc3[nH]cnc23)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O17 compound treatment 0.222 -0.0394 -1.23 0.248 -0.00873 -0.32 -1.0973 -0.8612 3034927 ChemDiv3_011941 CC1=C(SC2=NCCN12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O18 compound treatment 0.242 -0.0194 -0.61 0.253 -0.00373 -0.14 -0.5257 -0.8445 3034928 ChemDiv3_011942 CC1CCCCC1NS(=O)(=O)c2ccc(cc2)S(=O)(=O)N3CCN(CC3)c4ncccn4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O19 compound treatment 0.251 -0.0104 -0.33 0.249 -0.00773 -0.28 -0.4294 -0.9974 3123270 ChemDiv3_011943 CCCn1nc(NC(=O)c2cccc(Cl)c2)c3cc4cc(C)ccc4nc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O20 compound treatment 0.251 -0.0104 -0.33 0.268 0.0113 0.41 0.0598 0.1142 3123271 ChemDiv3_011944 CC1CCCC(C)N1c2nnc(NC(=O)Nc3ccc(C)c(C)c3)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O21 compound treatment 0.234 -0.0274 -0.86 0.274 0.0173 0.63 -0.1621 -0.1524 1359944 ChemDiv3_011945 COc1ccc(cc1OC)S(=O)(=O)N2CCNCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O22 compound treatment 0.243 -0.0184 -0.58 0.261 0.00427 0.16 -0.2976 -0.4986 3123272 ChemDiv3_011946 CCc1ccc(cc1)c2[nH]c3c(C#N)cnn3c2NCCC(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O23 mock treatment 0.278 0.0166 0.52 0.274 0.0173 0.63 0.8121 0.9955 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 O24 positive control 0.001 -0.26 -8.15 0.0 -0.257 -9.35 -12.3759 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P01 compound treatment 0.235 -0.0264 -0.83 0.228 -0.0287 -1.05 -1.3243 -0.9932 3034934 ChemDiv3_011947 COc1ccc(CNC(=O)Cn2c3ccccc3c4nc(=O)cc(C)n24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P02 compound treatment 0.269 0.0076 0.24 0.272 0.0153 0.56 0.5613 0.9283 3123273 ChemDiv3_011948 CN1CCC(=CC1)c2noc(CCC(=O)Nc3ccc(F)cc3F)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P03 compound treatment 0.222 -0.0394 -1.23 0.261 0.00427 0.16 -0.7625 -0.6132 3123274 ChemDiv3_011949 COc1cc2n(CC(=O)NC3CCCC(C)C3C)n4c(C)cc(=O)nc4c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P04 compound treatment 0.275 0.0136 0.43 0.253 -0.00373 -0.14 0.205 0.4586 3034938 ChemDiv3_011950 CN1C(=CC(=NS1(=O)=O)c2cccs2)C(=O)NCC3CCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P05 compound treatment 0.218 -0.0434 -1.36 0.216 -0.0407 -1.48 -2.0097 -0.999 3123275 ChemDiv3_011951 CCc1cccc(NC(=O)C2CCN(Cc3cnn(c3n4cccc4)c5ccccc5)CC2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P06 compound treatment 0.285 0.0236 0.74 0.272 0.0153 0.56 0.9156 0.9901 3123276 ChemDiv3_011952 CCOC(=O)c1cc(cn1C)S(=O)(=O)N(C)Cc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P07 compound treatment 0.257 -0.0044 -0.14 0.252 -0.00473 -0.17 -0.2193 -0.9938 3035307 ChemDiv3_011953 CC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1NCc3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P08 compound treatment 0.262 6.0E-4 0.02 0.253 -0.00373 -0.14 -0.0828 -0.6036 3123277 ChemDiv3_011954 CC1CCN(CC1)S(=O)(=O)c2cc(Br)cnc2N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P09 compound treatment 0.259 -0.0024 -0.08 0.206 -0.0507 -1.85 -1.3594 -0.7353 3123278 ChemDiv3_011955 Cc1cc(C)c2c(c(sc2n1)C(=O)NCCCN3CCN(CC3)c4ccc(F)cc4)n5cccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P10 compound treatment 0.259 -0.0024 -0.08 0.221 -0.0357 -1.3 -0.9732 -0.7467 3035310 ChemDiv3_011956 COc1ccc(OC)c(c1)N(C)S(=O)(=O)c2cc(Br)cnc2N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P11 compound treatment 0.247 -0.0144 -0.45 0.25 -0.00673 -0.25 -0.4922 -0.959 3123279 ChemDiv3_011957 Cc1ccc(Sc2c([nH]c3ccccc23)C(=O)NCc4ccco4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P12 compound treatment 0.242 -0.0194 -0.61 0.253 -0.00373 -0.14 -0.5257 -0.8445 3035313 ChemDiv3_011958 CN(Cc1ccccc1)C(=O)c2noc-3c2COc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P13 compound treatment 0.259 -0.0024 -0.08 0.252 -0.00473 -0.17 -0.175 -0.9308 3123280 ChemDiv3_011959 COc1cccc(CNC(=O)c2[nH]c3cc(C)ccc3c2Sc4ccc(Cl)cc4)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P14 compound treatment 0.273 0.0116 0.36 0.26 0.00327 0.12 0.341 0.892 3035317 ChemDiv3_011960 Cn1nc(C(=O)N2CCN(CC2)c3cccc(c3)C(F)(F)F)c4COc5ccccc5-c41 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P15 compound treatment 0.249 -0.0124 -0.39 0.261 0.00427 0.16 -0.1647 -0.3938 3123281 ChemDiv3_011961 COc1ccc2c(Sc3ccc(Cl)cc3)c([nH]c2c1)C(=O)NCCCN4CCN(C)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P16 compound treatment 0.255 -0.0064 -0.2 0.206 -0.0507 -1.85 -1.4479 -0.7792 3035318 ChemDiv3_011962 CCOc1ccccc1C(=O)NCc2cn3ccccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P17 compound treatment 0.211 -0.0504 -1.58 0.245 -0.0117 -0.43 -1.4181 -0.8673 3123282 ChemDiv3_011963 Cc1nn(CCCC(=O)N2CCCC2)c(=O)c3c4ccccc4sc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P18 compound treatment 0.257 -0.0044 -0.14 0.267 0.0103 0.37 0.1669 0.4189 3123283 ChemDiv3_011964 COc1ccc(CCC(=O)NCCc2cn3ccccc3n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P19 compound treatment 0.268 0.0066 0.21 0.273 0.0163 0.59 0.565 0.9006 3123284 ChemDiv3_011965 COc1ccc(NC(=O)C(C)n2sc3ccccc3c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P20 compound treatment 0.251 -0.0104 -0.33 0.266 0.00927 0.34 0.0083 0.0177 3120228 ChemDiv3_011966 CCc1ccc(s1)S(=O)(=O)NCc2cn3ccccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P21 compound treatment 0.209 -0.0524 -1.64 0.265 0.00827 0.3 -0.9474 -0.5679 3035373 ChemDiv3_011967 O=C(CCCn1sc2ccccc2c1=O)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P22 compound treatment 0.25 -0.0114 -0.36 0.267 0.0103 0.37 0.0119 0.023 3120229 ChemDiv3_011968 Cc1cccn2cc(CCNS(=O)(=O)c3ccc(Oc4ccccc4)cc3)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P23 mock treatment 0.27 0.0086 0.27 0.264 0.00727 0.26 0.3775 1.0 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2034 P24 positive control 0.0 -0.261 -8.19 0.0 -0.257 -9.35 -12.398 -0.9978 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A01 compound treatment 0.123 -0.122 -3.82 0.248 -0.00964 -0.35 -2.9496 -0.7689 3035375 ChemDiv3_011969 CCn1c(=O)cc([nH]c1=O)N2CCC(C)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A02 compound treatment 0.05 -0.195 -6.11 0.253 -0.00464 -0.17 -4.4372 -0.7264 3120230 ChemDiv3_011970 COc1ccc(cc1)N2CCN(CCNC(=O)c3nnc(o3)c4ccc5OCOc5c4)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A03 compound treatment 0.087 -0.158 -4.95 0.193 -0.0646 -2.35 -5.1628 -0.9423 3035380 ChemDiv3_011971 O=C(Nc1ccc(cc1)c2nc3cccnc3s2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A04 compound treatment 0.063 -0.182 -5.7 0.272 0.0144 0.52 -3.6602 -0.6396 3120231 ChemDiv3_011972 CCOC(=O)N1CCC(CC1)NC(=O)c2sc3nc4CCCCn4c(=O)c3c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A05 compound treatment 0.211 -0.034 -1.06 0.261 0.00336 0.12 -0.6664 -0.6218 3120232 ChemDiv3_011973 O=C(NCC(N1CCN(CC1)c2ccccc2)c3cccnc3)OCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A06 compound treatment 0.204 -0.041 -1.28 0.245 -0.0126 -0.46 -1.2333 -0.9043 3035384 ChemDiv3_011974 COC(=O)c1ccc(NC(=O)N2CCOc3ccc(C)cc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A07 compound treatment 0.205 -0.04 -1.25 0.246 -0.0116 -0.42 -1.1855 -0.8965 3120233 ChemDiv3_011975 CCOc1ccc(NC(=O)c2cc([nH]c2C)c3ccc(F)cc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A08 compound treatment 0.23 -0.015 -0.47 0.235 -0.0226 -0.82 -0.9151 -0.9644 3035387 ChemDiv3_011976 CCN1CCCC1CNC(=O)c2ccc(cc2)n3c(cc4CCCCc43)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A09 compound treatment 0.208 -0.037 -1.16 0.254 -0.00364 -0.13 -0.913 -0.7829 3120234 ChemDiv3_011977 Cc1cc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc4ccccc4)[nH]n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A10 compound treatment 0.251 0.006 0.19 0.256 -0.00164 -0.06 0.0906 0.4593 3120235 ChemDiv3_011978 Cc1ccc(CSc2nc3ccc(cc3n2C)C(=O)NCCN4CCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A11 compound treatment 0.242 -0.003 -0.09 0.25 -0.00764 -0.28 -0.2632 -0.8961 3035440 ChemDiv3_011979 CN1C(=O)C(C)(C)c2cc(ccc12)S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A12 compound treatment 0.241 -0.004 -0.13 0.245 -0.0126 -0.46 -0.4141 -0.8679 3120236 ChemDiv3_011980 O=C(Cn1c(=O)c2cccn2c3ccccc13)NC4CCCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A13 compound treatment 0.226 -0.019 -0.59 0.267 0.00936 0.34 -0.1798 -0.2622 3035442 ChemDiv3_011981 CN(C)C(=O)c1cc2c(=O)n3ccccc3nc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A14 compound treatment 0.259 0.014 0.44 0.262 0.00436 0.16 0.4222 0.9055 3120237 ChemDiv3_011982 O=C(NC1CCCC1)C2CCN(CC2)c3nc4ccccc4n5cccc35 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A15 compound treatment 0.236 -0.009 -0.28 0.234 -0.0236 -0.86 -0.808 -0.892 3120238 ChemDiv3_011983 CCN(C(=O)c1cc(cn1C)S(=O)(=O)N2CCc3ccccc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A16 compound treatment 0.261 0.016 0.5 0.251 -0.00664 -0.24 0.1832 0.3294 3035447 ChemDiv3_011984 CCn1cc2CCc3oc(C(=O)N4CCc5ccccc5C4)c(C)c3-c2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A17 compound treatment 0.214 -0.031 -0.97 0.215 -0.0426 -1.55 -1.7843 -0.9744 3120239 ChemDiv3_011985 Cc1ccc(cc1)c2nsc(SCC(=O)NCc3ccc4OCOc4c3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A18 compound treatment 0.252 0.007 0.22 0.263 0.00536 0.2 0.2929 0.9983 3035450 ChemDiv3_011986 O=C(N1CCCC1)c2ccc3c(c2)sc4nc(cn43)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A19 compound treatment 0.26 0.015 0.47 0.275 0.0174 0.63 0.779 0.9893 3120240 ChemDiv3_011987 COc1ccc(cc1)c2nsc(SCC(=O)N3CCCC3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A20 compound treatment 0.235 -0.01 -0.31 0.251 -0.00664 -0.24 -0.3925 -0.9919 3120241 ChemDiv3_011988 CCNC(=O)c1ccc2c(c1)sc3nc(cn32)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A21 compound treatment 0.258 0.013 0.41 0.271 0.0134 0.49 0.6318 0.9961 3035513 ChemDiv3_011989 O=C(Cc1noc2ccccc12)NCCOC3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A22 compound treatment 0.25 0.005 0.16 0.268 0.0104 0.38 0.3774 0.9242 3120242 ChemDiv3_011990 Fc1ccc(cc1)c2cc(on2)C(=O)NCc3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A23 mock treatment 0.251 0.006 0.19 0.147 -0.111 -4.03 -2.7158 -0.6734 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 A24 positive control 0.0 -0.245 -7.67 0.008 -0.25 -9.09 -11.8523 -0.9964 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B01 compound treatment 0.207 -0.038 -1.19 0.234 -0.0236 -0.86 -1.4501 -0.9874 3120243 ChemDiv3_011991 Fc1ccc(cc1)c2cc(on2)C(=O)N3CCN(CC3)C(=O)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B02 compound treatment 0.257 0.012 0.38 0.273 0.0154 0.56 0.6611 0.9813 3035520 ChemDiv3_011992 CCC(Sc1nnc(CC)n2c3ccsc3cc12)C(=O)N4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B03 compound treatment 0.269 0.024 0.75 0.268 0.0104 0.38 0.7981 0.9491 3120244 ChemDiv3_011993 O=C(Cn1cnc2c3ccccc3oc2c1=O)N4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B04 compound treatment 0.206 -0.039 -1.22 0.218 -0.0396 -1.44 -1.8842 -0.9965 3035525 ChemDiv3_011994 Cc1cc2c(cc3c(SCC(=O)NCc4ccco4)nncn23)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B05 compound treatment 0.286 0.041 1.28 0.265 0.00736 0.27 1.0972 0.8366 3120245 ChemDiv3_011995 CC1CCN(CC1)S(=O)(=O)c2ccc3NC(=O)COc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B06 compound treatment 0.253 0.008 0.25 0.246 -0.0116 -0.42 -0.1226 -0.249 3120246 ChemDiv3_011996 CCc1nnc(SCC(=O)N(CC=C)c2ccccc2)c3cc4oc(C)cc4n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B07 compound treatment 0.253 0.008 0.25 0.238 -0.0196 -0.72 -0.3286 -0.4336 3035530 ChemDiv3_011997 Cc1cc2NC(=O)COc2cc1S(=O)(=O)NCCN3CCN(CC3)c4ccccc4F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B08 compound treatment 0.273 0.028 0.88 0.258 3.57E-4 0.01 0.6292 0.7175 3120247 ChemDiv3_011998 Cc1ccc(CS(=O)Cc2ccc(o2)C(=O)NCc3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B09 compound treatment 0.264 0.019 0.59 0.27 0.0124 0.45 0.7389 0.9905 3120248 ChemDiv3_011999 O=C(CN1C(=O)CCc2ccccc12)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B10 compound treatment 0.251 0.006 0.19 0.273 0.0154 0.56 0.5283 0.8955 3034335 ChemDiv3_012000 C(Sc1ccc2nnc(c3ccccn3)n2n1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B11 compound treatment 0.264 0.019 0.59 0.249 -0.00864 -0.31 0.1982 0.2944 3120249 ChemDiv3_012001 CCCCN(C1CCN(CC1)C(=O)C)C(=O)c2cn(c3ccc(OC)cc3)c(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B12 compound treatment 0.239 -0.006 -0.19 0.24 -0.0176 -0.64 -0.5871 -0.8772 3034339 ChemDiv3_012002 CCc1ccc(NC(=O)CSc2ccc(nn2)c3ccco3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B13 compound treatment 0.229 -0.016 -0.5 0.242 -0.0156 -0.57 -0.757 -0.998 3120250 ChemDiv3_012003 CN(Cc1ccccc1)S(=O)(=O)c2ccc3NC(=O)CSc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B14 compound treatment 0.26 0.015 0.47 0.25 -0.00764 -0.28 0.1354 0.2479 3120251 ChemDiv3_012004 C(Sc1ccc(nn1)c2ccncc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B15 compound treatment 0.228 -0.017 -0.53 0.235 -0.0226 -0.82 -0.9594 -0.9776 3034343 ChemDiv3_012005 CC1Sc2cc(ccc2NC1=O)S(=O)(=O)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B16 compound treatment 0.248 0.003 0.09 0.254 -0.00364 -0.13 -0.0274 -0.1684 3120252 ChemDiv3_012006 CCSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B17 compound treatment 0.234 -0.011 -0.34 0.241 -0.0166 -0.61 -0.6721 -0.9642 3120253 ChemDiv3_012007 CCCN(C(=O)c1ccc2c(=O)n3CCCCc3nc2c1)c4ccc(Cl)c(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B18 compound treatment 0.262 0.017 0.53 0.254 -0.00364 -0.13 0.2826 0.5152 3034348 ChemDiv3_012008 COc1ccc(cc1OC)c2nc(C)c(CCNS(=O)(=O)c3ccc(Cl)s3)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B19 compound treatment 0.216 -0.029 -0.91 0.221 -0.0366 -1.33 -1.5856 -0.9824 3120254 ChemDiv3_012009 CN(CC(=O)N1CCc2ccccc12)S(=O)(=O)c3ccc4[nH]c(nc4c3)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B20 compound treatment 0.247 0.002 0.06 0.264 0.00636 0.23 0.208 0.8672 3034351 ChemDiv3_012010 COc1ccc(cc1)c2noc(CC(=O)N(C)CCC#N)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B21 compound treatment 0.264 0.019 0.59 0.265 0.00736 0.27 0.6101 0.9351 3120255 ChemDiv3_012011 CN(C(=O)CSc1nncn2c3ccsc3cc12)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B22 compound treatment 0.254 0.009 0.28 0.179 -0.0786 -2.86 -1.8255 -0.6344 3034420 ChemDiv3_012012 CC1CN(Cc2ccccc2)c3nc4n(C)c(=O)n(CC=C)c(=O)c4n3C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B23 mock treatment 0.243 -0.002 -0.06 0.149 -0.109 -3.96 -2.8415 -0.7182 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 B24 positive control 0.0 -0.245 -7.67 0.003 -0.255 -9.27 -11.9811 -0.9956 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C01 compound treatment 0.263 0.018 0.56 0.258 3.57E-4 0.01 0.4078 0.7232 3120256 ChemDiv3_012013 CCn1c(=O)cc([nH]c1=O)N2CCN(CC2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C02 compound treatment 0.237 -0.008 -0.25 0.245 -0.0126 -0.46 -0.5027 -0.9591 3120423 ChemDiv3_012014 Cc1ccc(NC(=O)Cn2ccn(CCc3ccc(cc3)S(=O)(=O)N)c(=O)c2=O)cc1F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C03 compound treatment 0.284 0.039 1.22 0.263 0.00536 0.2 1.0015 0.8098 3034424 ChemDiv3_012015 O=C(COc1ccccc1)Nc2cccc(c2)c3nc4cccnc4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C04 compound treatment 0.255 0.01 0.31 0.269 0.0114 0.41 0.5138 0.9906 3034426 ChemDiv3_012016 CCN(C(=O)c1cccc2C(=O)CCSc12)c3cc(Cl)ccc3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C05 compound treatment 0.294 0.049 1.53 0.271 0.0134 0.49 1.4289 0.8877 3120424 ChemDiv3_012017 COc1ccc(cc1)N2CCN(CC2)C(CNC(=O)Oc3ccccc3)c4cccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C06 compound treatment 0.276 0.031 0.97 0.259 0.00136 0.05 0.7213 0.7421 3120425 ChemDiv3_012018 CC1CN(C(=O)Nc2ccc(Cl)cc2)c3ccccc3O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C07 compound treatment 0.271 0.026 0.81 0.261 0.00336 0.12 0.6621 0.8043 3034431 ChemDiv3_012019 Cc1[nH]c(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)N)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C08 compound treatment 0.271 0.026 0.81 0.256 -0.00164 -0.06 0.5334 0.6534 3120426 ChemDiv3_012020 O=C(NCCCN1CCCCC1)c2ccc(cc2)n3c(cc4CCCCc43)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C09 compound treatment 0.265 0.02 0.63 0.277 0.0194 0.7 0.9412 0.9983 3034433 ChemDiv3_012021 Clc1ccccc1Cn2c(SCC#N)nc3nccnc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C10 compound treatment 0.267 0.022 0.69 0.292 0.0344 1.25 1.3717 0.9605 3120427 ChemDiv3_012022 O=C(Cn1c(=O)c2cccn2c3ccccc13)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C11 compound treatment 0.266 0.021 0.66 0.257 -6.43E-4 -0.02 0.4484 0.6815 3120428 ChemDiv3_012023 CCOC(=O)N1CCC(CC1)NS(=O)(=O)c2ccc3N(C)C(=O)C(C)(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C12 compound treatment 0.263 0.018 0.56 0.27 0.0124 0.45 0.7167 0.9938 3034437 ChemDiv3_012024 CCN1CCCC1CNC(=O)Cn2c(=O)c3cccn3c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C13 compound treatment 0.271 0.026 0.81 0.289 0.0314 1.14 1.383 0.9863 3034503 ChemDiv3_012025 Cn1c(cc2c(=O)n3ccccc3nc12)C(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C14 compound treatment 0.264 0.019 0.59 0.27 0.0124 0.45 0.7389 0.9905 3120429 ChemDiv3_012026 CNC(=O)C1CCN(CC1)c2nc3ccccc3n4cccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C15 compound treatment 0.089 -0.156 -4.88 0.262 0.00436 0.16 -3.342 -0.6838 3120430 ChemDiv3_012027 CCCNC(=O)c1cc(cn1C)S(=O)(=O)N2CCc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C16 compound treatment 0.231 -0.014 -0.44 0.271 0.0134 0.49 0.0339 0.0518 3034507 ChemDiv3_012028 CCn1cc2CCc3oc(C(=O)NCc4cccnc4)c(C)c3-c2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C17 compound treatment 0.2 -0.045 -1.41 0.252 -0.00564 -0.21 -1.1417 -0.8017 3120431 ChemDiv3_012029 CCOC(=O)CSc1nc(ns1)c2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C18 compound treatment 0.233 -0.012 -0.38 0.233 -0.0246 -0.9 -0.9002 -0.9254 3034510 ChemDiv3_012030 O=C(N1CCCCC1)c2ccc3c(c2)sc4nc(cn43)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C19 compound treatment 0.266 0.021 0.66 0.262 0.00436 0.16 0.5772 0.8532 3120432 ChemDiv3_012031 COc1ccc(cc1)c2nsc(SCC(=O)N)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C20 compound treatment 0.236 -0.009 -0.28 0.155 -0.103 -3.74 -2.842 -0.7583 3120433 ChemDiv3_012032 O=C(NCCCN1CCCCC1)c2ccc3c(c2)sc4nc(cn43)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C21 compound treatment 0.287 0.042 1.32 0.225 -0.0326 -1.19 0.0895 0.0505 3034513 ChemDiv3_012033 CCCN(C(=O)Cc1noc2ccc(C)cc12)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C22 compound treatment 0.283 0.038 1.19 0.145 -0.113 -4.1 -2.0588 -0.4821 3120434 ChemDiv3_012034 CC1CCCCN1C(=O)c2cc(no2)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C23 mock treatment 0.249 0.004 0.13 0.26 0.00236 0.09 0.1493 0.983 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 C24 positive control 0.002 -0.243 -7.61 0.001 -0.257 -9.34 -11.9883 -0.9948 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D01 compound treatment 0.202 -0.043 -1.35 0.237 -0.0206 -0.75 -1.4836 -0.9621 3034517 ChemDiv3_012035 CC(C)(CO)NC(=O)c1cc(no1)c2ccc(F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D02 compound treatment 0.248 0.003 0.09 0.263 0.00536 0.2 0.2044 0.9439 3120435 ChemDiv3_012036 Cc1oc(nc1CSc2nncn3c4ccoc4cc23)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D03 compound treatment 0.29 0.045 1.41 0.262 0.00436 0.16 1.1086 0.7818 3120436 ChemDiv3_012037 O=C(Cn1cnc2c3ccccc3oc2c1=O)N4CCCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D04 compound treatment 0.235 -0.01 -0.31 0.225 -0.0326 -1.19 -1.0619 -0.8639 3034589 ChemDiv3_012038 Cc1cc2c(cc3c(SCc4ccccc4)nncn23)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D05 compound treatment 0.305 0.06 1.88 0.275 0.0174 0.63 1.7754 0.8956 3120437 ChemDiv3_012039 CCCNS(=O)(=O)c1ccc2NC(=O)COc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D06 compound treatment 0.275 0.03 0.94 0.26 0.00236 0.09 0.725 0.7685 3120438 ChemDiv3_012040 O=C(Cn1c(=O)c2cccn2c3cccnc13)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D07 compound treatment 0.218 -0.027 -0.85 0.211 -0.0466 -1.7 -1.7987 -0.9481 3034593 ChemDiv3_012041 CCc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D08 compound treatment 0.239 -0.006 -0.19 0.227 -0.0306 -1.12 -0.9218 -0.8147 3120439 ChemDiv3_012042 CCOC(=O)C1=Cc2sc3CCCCc3c2CS1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D09 compound treatment 0.262 0.017 0.53 0.258 3.57E-4 0.01 0.3856 0.7242 3120440 ChemDiv3_012043 CCc1ccc(NC(=O)CN2C(=O)CCc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D10 compound treatment 0.252 0.007 0.22 0.279 0.0214 0.78 0.7049 0.8724 3034598 ChemDiv3_012044 O=C(CSc1ccc2nnc(c3ccccn3)n2n1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D11 compound treatment 0.262 0.017 0.53 0.256 -0.00164 -0.06 0.3341 0.6237 3120441 ChemDiv3_012045 COc1ccc(cc1)n2cc(C(=O)N3CCCN(Cc4ccccc4F)C3)c5ccccc5c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D12 compound treatment 0.238 -0.007 -0.22 0.245 -0.0126 -0.46 -0.4805 -0.9424 3034601 ChemDiv3_012046 CCOc1ccccc1NC(=O)CSc2ccc(nn2)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D13 compound treatment 0.196 -0.049 -1.53 0.246 -0.0116 -0.42 -1.3847 -0.8699 3120442 ChemDiv3_012047 CCc1ccc(NS(=O)(=O)c2ccc3NC(=O)CSc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D14 compound treatment 0.188 -0.057 -1.78 0.267 0.00936 0.34 -1.0212 -0.562 3034604 ChemDiv3_012048 NC(=O)CSc1ccc(nn1)c2ccncc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D15 compound treatment 0.216 -0.029 -0.91 0.236 -0.0216 -0.79 -1.1994 -0.9975 3120443 ChemDiv3_012049 CC1Sc2cc(ccc2NC1=O)S(=O)(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D16 compound treatment 0.269 0.024 0.75 0.275 0.0174 0.63 0.9783 0.9963 3034677 ChemDiv3_012050 Cc1ccc(cc1)C(=O)NCCc2nnc3ccc(SCC(=O)NC4CCCCC4)nn23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D17 compound treatment 0.248 0.003 0.09 0.088 -0.17 -6.18 -4.3013 -0.6963 3120444 ChemDiv3_012051 O=C(N(CCC#N)c1ccccc1)c2ccc3c(=O)n4CCCCc4nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D18 compound treatment 0.283 0.038 1.19 0.115 -0.143 -5.19 -2.8312 -0.5313 3120445 ChemDiv3_012052 COc1ccc(OC)c(c1)S(=O)(=O)NCCc2sc(nc2C)c3ccc(OC)c(OC)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D19 compound treatment 0.255 0.01 0.31 0.216 -0.0416 -1.52 -0.8508 -0.5495 3034682 ChemDiv3_012053 Cc1ccc(CNC(=O)C2CCN(CC2)S(=O)(=O)c3ccc4[nH]c(nc4c3)c5ccccc5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D20 compound treatment 0.237 -0.008 -0.25 0.255 -0.00264 -0.1 -0.2452 -0.9136 3120446 ChemDiv3_012054 CN(C1CCCCC1)S(=O)(=O)c2csc(c2)C(=O)N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D21 compound treatment 0.254 0.009 0.28 0.241 -0.0166 -0.61 -0.2292 -0.343 3034685 ChemDiv3_012055 C(Sc1nncn2c3ccsc3cc12)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D22 compound treatment 0.269 0.024 0.75 0.266 0.00836 0.3 0.7466 0.9208 3120447 ChemDiv3_012056 CC1CN(CCc2ccccc2)c3nc4n(C)c(=O)n(CC(=O)N)c(=O)c4n3C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D23 mock treatment 0.163 -0.082 -2.57 0.26 0.00236 0.09 -1.755 -0.6831 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 D24 positive control 0.001 -0.244 -7.64 0.001 -0.257 -9.34 -12.0104 -0.995 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E01 compound treatment 0.239 -0.006 -0.19 0.233 -0.0246 -0.9 -0.7673 -0.837 3034687 ChemDiv3_012057 O=c1cc([nH]c(=O)n1C2CCCCC2)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E02 compound treatment 0.261 0.016 0.5 0.278 0.0204 0.74 0.8784 0.9818 3120448 ChemDiv3_012058 CC1CCc2c(C1)sc3nc([nH]c(=O)c23)c4cc5ccccc5oc4=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E03 compound treatment 0.285 0.04 1.25 0.265 0.00736 0.27 1.0751 0.8394 3120449 ChemDiv3_012059 O=C(Nc1cccc(c1)c2nc3cccnc3s2)C4CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E04 compound treatment 0.245 0.0 0.0 0.254 -0.00364 -0.13 -0.0938 -0.7071 3034691 ChemDiv3_012060 CCc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E05 compound treatment 0.291 0.046 1.44 0.265 0.00736 0.27 1.208 0.8245 3034770 ChemDiv3_012061 CS(=O)(=O)NCC(N1CCN(Cc2ccccc2)CC1)c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E06 compound treatment 0.267 0.022 0.69 0.26 0.00236 0.09 0.5478 0.7891 3120450 ChemDiv3_012062 CC1CN(C(=O)NCc2ccccc2)c3cc(C)ccc3O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E07 compound treatment 0.259 0.014 0.44 0.257 -6.43E-4 -0.02 0.2934 0.6684 3034773 ChemDiv3_012063 COc1ccc(cc1)c2noc(=O)n2Cc3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E08 compound treatment 0.267 0.022 0.69 0.252 -0.00564 -0.21 0.3418 0.4755 3120451 ChemDiv3_012064 CC1CCc2c(C1)cc(c3ccccc3)n2c4ccc(cc4)C(=O)NCCN5CCN(C)CC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E09 compound treatment 0.261 0.016 0.5 0.274 0.0164 0.6 0.7754 0.9963 3034777 ChemDiv3_012065 O=c1n(CCc2ccccc2)c(SCC#N)nc3nccnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E10 compound treatment 0.251 0.006 0.19 0.259 0.00136 0.05 0.1678 0.8637 3120620 ChemDiv3_012066 COc1cccc(NC(=O)Cn2c(=O)c3cccn3c4ccccc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E11 compound treatment 0.265 0.02 0.63 0.254 -0.00364 -0.13 0.3491 0.5452 3120621 ChemDiv3_012067 CN1C(=O)C(C)(C)c2cc(ccc12)S(=O)(=O)NCCN3CCN(CC3)c4ccccc4F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E12 compound treatment 0.191 -0.054 -1.69 0.26 0.00236 0.09 -1.135 -0.6704 3034781 ChemDiv3_012068 O=C(Cn1c(=O)c2cccn2c3ccccc13)NCCCN4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E13 compound treatment 0.143 -0.102 -3.19 0.271 0.0134 0.49 -1.9146 -0.5926 3120622 ChemDiv3_012069 Cn1c(cc2c(=O)n3ccccc3nc12)C(=O)N4COCC4(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E14 compound treatment 0.241 -0.004 -0.13 0.221 -0.0366 -1.33 -1.032 -0.7701 3034785 ChemDiv3_012070 CCn1cc(CCCC(=O)N2CCc3ccccc23)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E15 compound treatment 0.258 0.013 0.41 0.251 -0.00664 -0.24 0.1168 0.2467 3120623 ChemDiv3_012071 CCc1nnc(NC(=O)c2cc(cn2C)S(=O)(=O)N3CCc4ccccc34)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E16 compound treatment 0.26 0.015 0.47 0.123 -0.135 -4.9 -3.1345 -0.6364 3120624 ChemDiv3_012072 CCn1cc2CCc3oc(C(=O)Nc4ccc(Cl)cc4)c(C)c3-c2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E17 compound treatment 0.247 0.002 0.06 0.202 -0.0556 -2.03 -1.3883 -0.6849 3034854 ChemDiv3_012073 Cc1ccc(cc1)c2nsc(SCC(=O)c3ccc(Cl)cc3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E18 compound treatment 0.25 0.005 0.16 0.137 -0.121 -4.39 -2.9955 -0.6815 3120625 ChemDiv3_012074 O=C(NCc1ccccc1)c2ccc3c(c2)sc4nc(cn43)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E19 compound treatment 0.238 -0.007 -0.22 0.235 -0.0226 -0.82 -0.738 -0.8651 3034857 ChemDiv3_012075 COC(=O)c1ccc(CSc2nc(ns2)c3ccc(OC)cc3)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E20 compound treatment 0.199 -0.046 -1.44 0.24 -0.0176 -0.64 -1.4728 -0.9338 3120626 ChemDiv3_012076 CCOc1ccc(cc1)c2cn3c(n2)sc4cc(ccc43)C(=O)N(C)Cc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E21 compound treatment 0.209 -0.036 -1.13 0.252 -0.00564 -0.21 -0.9424 -0.8224 3034861 ChemDiv3_012077 COC(=O)c1sccc1NC(=O)Cc2noc3ccc(C)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E22 compound treatment 0.117 -0.128 -4.01 0.265 0.00736 0.27 -2.6448 -0.6584 3120627 ChemDiv3_012078 Fc1ccc(cc1)c2cc(on2)C(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E23 mock treatment 0.243 -0.002 -0.06 0.262 0.00436 0.16 0.0679 0.3981 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 E24 positive control 0.001 -0.244 -7.64 0.0 -0.258 -9.38 -12.0362 -0.9948 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F01 compound treatment 0.233 -0.012 -0.38 0.232 -0.0256 -0.93 -0.9259 -0.92 3034864 ChemDiv3_012079 Cc1cc(NC(=O)c2cc(no2)c3ccc(F)cc3)nn1CC(=O)NCc4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F02 compound treatment 0.223 -0.022 -0.69 0.225 -0.0326 -1.19 -1.3276 -0.9664 3120628 ChemDiv3_012080 CCc1ccc(NC(=O)CSc2nncn3c4ccoc4cc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F03 compound treatment 0.292 0.047 1.47 0.224 -0.0336 -1.22 0.1745 0.0911 3120629 ChemDiv3_012081 Cc1cccc(NC(=O)Cn2cnc3c4ccccc4oc3c2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F04 compound treatment 0.252 0.007 0.22 0.255 -0.00264 -0.1 0.0869 0.3632 3034869 ChemDiv3_012082 Cc1cc2c(cc3c(SCC(=O)Nc4ccccc4F)nncn23)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F05 compound treatment 0.277 0.032 1.0 0.26 0.00236 0.09 0.7692 0.7649 3120630 ChemDiv3_012083 CN(c1cccc(C)c1)S(=O)(=O)c2ccc3NC(=O)COc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F06 compound treatment 0.27 0.025 0.78 0.263 0.00536 0.2 0.6915 0.8571 3120631 ChemDiv3_012084 CC(C)NC(=O)Cn1c(=O)c2cccn2c3cccnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F07 compound treatment 0.235 -0.01 -0.31 0.226 -0.0316 -1.15 -1.0361 -0.8678 3034943 ChemDiv3_012085 COc1cccc(CNS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F08 compound treatment 0.296 0.051 1.6 0.204 -0.0536 -1.95 -0.2519 -0.0998 3120632 ChemDiv3_012086 CCOC(=O)c1cn2CC(CC)Oc3ccc(C)c(c1=O)c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F09 compound treatment 0.27 0.025 0.78 0.243 -0.0146 -0.53 0.1765 0.1864 3034946 ChemDiv3_012087 O=C(CN1C(=O)CCc2ccccc12)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F10 compound treatment 0.259 0.014 0.44 0.285 0.0274 1.0 1.0143 0.932 3120633 ChemDiv3_012088 N#CCSc1ccc2nnc(c3ccncc3)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F11 compound treatment 0.222 -0.023 -0.72 0.254 -0.00364 -0.13 -0.6031 -0.8235 3120634 ChemDiv3_012089 COc1cccc(c1)n2cc(C(=O)N(CC(C)C)CC(C)C)c3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F12 compound treatment 0.244 -0.001 -0.03 0.262 0.00436 0.16 0.09 0.5568 3034949 ChemDiv3_012090 O=C(CSc1ccc(nn1)c2cccs2)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F13 compound treatment 0.246 0.001 0.03 0.257 -6.43E-4 -0.02 0.0056 0.143 3120635 ChemDiv3_012091 O=C1CSc2cc(ccc2N1)S(=O)(=O)N3CCN(CC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F14 compound treatment 0.28 0.035 1.1 0.234 -0.0236 -0.86 0.1662 0.1193 3034952 ChemDiv3_012092 O=C(CSc1ccc(nn1)c2ccncc2)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F15 compound treatment 0.256 0.011 0.34 0.209 -0.0486 -1.77 -1.0088 -0.5591 3120636 ChemDiv3_012093 CC1CN(C(=O)C)c2ccc(cc2S1)S(=O)(=O)Nc3cccc(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F16 compound treatment 0.253 0.008 0.25 0.258 3.57E-4 0.01 0.1863 0.7428 3120637 ChemDiv3_012094 COc1ccc(cc1)C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(C)cc4C)nn23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F17 compound treatment 0.235 -0.01 -0.31 0.191 -0.0666 -2.43 -1.9373 -0.7918 3034956 ChemDiv3_012095 CC(C)CN(CC(C)C)C(=O)c1noc-2c1COc3ccc(C)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F18 compound treatment 0.285 0.04 1.25 0.277 0.0194 0.7 1.3841 0.963 3120638 ChemDiv3_012096 COc1ccc(cc1OC)c2nc(C)c(CCNS(=O)(=O)c3ccc4OCCOc4c3)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F19 compound treatment 0.232 -0.013 -0.41 0.223 -0.0346 -1.26 -1.1798 -0.8901 3035461 ChemDiv3_012097 CN(CC(=O)N1CCC(=CC1)c2ccccc2)S(=O)(=O)c3ccc4[nH]c(nc4c3)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F20 compound treatment 0.18 -0.065 -2.04 0.25 -0.00764 -0.28 -1.636 -0.7964 3120639 ChemDiv3_012098 CCN(CC)CCNc1ccc2nnc(CCNC(=O)c3ccc(C)cc3)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F21 compound treatment 0.273 0.028 0.88 0.26 0.00236 0.09 0.6807 0.7726 3035465 ChemDiv3_012099 CCC(Sc1nncn2c3ccsc3cc12)C(=O)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F22 compound treatment 0.261 0.016 0.5 0.263 0.00536 0.2 0.4922 0.9155 3120640 ChemDiv3_012100 FC(F)(F)c1cccc(NC(=O)Cc2nc(no2)c3cccs3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F23 mock treatment 0.247 0.002 0.06 0.256 -0.00164 -0.06 0.002 0.0229 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 F24 positive control -0.003 -0.248 -7.77 0.0 -0.258 -9.38 -12.1247 -0.9956 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G01 compound treatment 0.23 -0.015 -0.47 0.23 -0.0276 -1.01 -1.0438 -0.9398 3034356 ChemDiv3_012101 CCc1ccc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G02 compound treatment 0.241 -0.004 -0.13 0.214 -0.0436 -1.59 -1.2122 -0.7605 3120641 ChemDiv3_012102 COc1cccc2cc(c3nc4sc(C(=O)Nc5cccc(F)c5)c(C)c4c(=O)[nH]3)c(=O)oc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G03 compound treatment 0.292 0.047 1.47 0.268 0.0104 0.38 1.3073 0.8605 3034363 ChemDiv3_012103 CCC(=O)Nc1cc(ccc1C)c2nc3cccnc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G04 compound treatment 0.256 0.011 0.34 0.267 0.00936 0.34 0.4845 1.0 3120642 ChemDiv3_012104 Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N2CCCc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G05 compound treatment 0.285 0.04 1.25 0.268 0.0104 0.38 1.1523 0.8809 3120643 ChemDiv3_012105 O=S(=O)(NCC(N1CCN(Cc2ccccc2)CC1)c3cccnc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G06 compound treatment 0.28 0.035 1.1 0.265 0.00736 0.27 0.9644 0.8548 3034368 ChemDiv3_012106 CC1CN(C(=O)NC2(CC3CC4CC(C3)C2)C4)c5cc(Cl)ccc5O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G07 compound treatment 0.272 0.027 0.85 0.142 -0.116 -4.21 -2.3796 -0.5541 3120644 ChemDiv3_012107 COc1ccc(cc1)c2noc(=O)n2CC(=O)N3CCC(C)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G08 compound treatment 0.283 0.038 1.19 0.259 0.00136 0.05 0.8763 0.7358 3034371 ChemDiv3_012108 COC(=O)c1ccc(c2ccco2)n1CC(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G09 compound treatment 0.21 -0.035 -1.1 0.275 0.0174 0.63 -0.3281 -0.2593 3120645 ChemDiv3_012109 CCC(Sc1nc2nccnc2c(=O)n1CCc3ccccc3)C(=O)Nc4ccc(CC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G10 compound treatment 0.131 -0.114 -3.57 0.276 0.0184 0.67 -2.0516 -0.5649 3034438 ChemDiv3_012110 O=C(Cn1c(=O)c2cccn2c3ccccc13)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G11 compound treatment 0.251 0.006 0.19 0.261 0.00336 0.12 0.2193 0.9783 3120646 ChemDiv3_012111 CN(Cc1ccco1)S(=O)(=O)c2ccc3N(C)C(=O)C(C)(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G12 compound treatment 0.157 -0.088 -2.76 0.274 0.0164 0.6 -1.5274 -0.5418 3034441 ChemDiv3_012112 CCc1ccccc1NC(=O)CCn2c(=O)c3cccn3c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G13 compound treatment 0.255 0.01 0.31 0.256 -0.00164 -0.06 0.1791 0.5619 3120647 ChemDiv3_012113 CCc1ccccc1NC(=O)c2cc3c(=O)n4ccccc4nc3n2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G14 compound treatment 0.297 0.052 1.63 0.218 -0.0396 -1.44 0.1307 0.0601 3034445 ChemDiv3_012114 CCn1cc(CCCC(=O)N2CCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G15 compound treatment 0.273 0.028 0.88 0.255 -0.00264 -0.1 0.5519 0.6257 3120809 ChemDiv3_012115 CN(Cc1ccccc1)S(=O)(=O)c2ccc3N(CCOc3c2)C(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G16 compound treatment 0.258 0.013 0.41 0.222 -0.0356 -1.3 -0.6298 -0.4631 3120810 ChemDiv3_012116 CCOC(=O)c1ccc(NC(=O)c2oc3CCc4cn(Cc5ccc(C)cc5)nc4-c3c2C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G17 compound treatment 0.256 0.011 0.34 0.254 -0.00364 -0.13 0.1498 0.4058 3034447 ChemDiv3_012117 Cc1cccc(c1)c2nsc(SCC(=O)N3CCCCC3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G18 compound treatment 0.261 0.016 0.5 0.273 0.0154 0.56 0.7497 0.9985 3120811 ChemDiv3_012118 O=C(NC1CCCC1)c2ccc3c(c2)sc4nc(cn43)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G19 compound treatment 0.13 -0.115 -3.6 0.268 0.0104 0.38 -2.2797 -0.6296 3034451 ChemDiv3_012119 COc1ccc(cc1)c2nsc(SCC(=O)c3ccc(Cl)cc3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G20 compound treatment 0.247 0.002 0.06 0.259 0.00136 0.05 0.0792 0.9931 3120812 ChemDiv3_012120 CCOc1ccc(cc1)c2cn3c(n2)sc4cc(ccc43)C(=O)N5CCN(C)CC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G21 compound treatment 0.284 0.039 1.22 0.272 0.0144 0.52 1.2332 0.9283 3034454 ChemDiv3_012121 CCOC(=O)N1CCC(CC1)NC(=O)c2nn(C)c-3c2CS(=O)(=O)c4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G22 compound treatment 0.277 0.032 1.0 0.278 0.0204 0.74 1.2327 0.989 3120813 ChemDiv3_012122 Fc1ccc(cc1)c2cc(on2)C(=O)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G23 mock treatment 0.234 -0.011 -0.34 0.264 0.00636 0.23 -0.0799 -0.1925 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 G24 positive control 0.001 -0.244 -7.64 0.0 -0.258 -9.38 -12.0362 -0.9948 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H01 compound treatment 0.238 -0.007 -0.22 0.054 -0.204 -7.41 -5.3982 -0.7277 3120814 ChemDiv3_012123 CC1CCN(CC1)C(=O)Cn2nc(NC(=O)c3cc(no3)c4ccc(F)cc4)cc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H02 compound treatment 0.251 0.006 0.19 0.271 0.0134 0.49 0.4768 0.9144 3034520 ChemDiv3_012124 Cc1ccc(C)c(CSc2nncn3c4ccoc4cc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H03 compound treatment 0.29 0.045 1.41 0.263 0.00536 0.2 1.1343 0.7974 3120815 ChemDiv3_012125 Fc1ccccc1NC(=O)Cn2cnc3c4ccccc4oc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H04 compound treatment 0.237 -0.008 -0.25 0.25 -0.00764 -0.28 -0.3739 -0.9986 3034526 ChemDiv3_012126 CCC(Sc1nncn2c3cc(C)oc3cc12)C(=O)NCc4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H05 compound treatment 0.297 0.052 1.63 0.269 0.0114 0.41 1.4438 0.8594 3120816 ChemDiv3_012127 Cc1cc2NC(=O)COc2cc1S(=O)(=O)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H06 compound treatment 0.259 0.014 0.44 0.148 -0.11 -3.99 -2.513 -0.6257 3120817 ChemDiv3_012128 CC1=C(SCCO1)C(=O)Nc2ccc(cc2)C(=O)NCc3ccc4OCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H07 compound treatment 0.272 0.027 0.85 0.257 -6.43E-4 -0.02 0.5813 0.6873 3034532 ChemDiv3_012129 COc1cc2CCN(C(C)c2cc1OC)S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H08 compound treatment 0.242 -0.003 -0.09 0.236 -0.0216 -0.79 -0.6237 -0.7858 3120818 ChemDiv3_012130 NC(=N)SCc1csc2CCCCc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H09 compound treatment 0.212 -0.033 -1.03 0.262 0.00436 0.16 -0.6185 -0.5916 3034535 ChemDiv3_012131 Cc1cc(C)cc(NC(=O)CN2C(=O)CCc3ccccc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H10 compound treatment 0.246 0.001 0.03 0.29 0.0324 1.18 0.8552 0.7256 3120819 ChemDiv3_012132 CSc1ccc(nn1)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H11 compound treatment 0.194 -0.051 -1.6 0.249 -0.00864 -0.31 -1.3518 -0.8305 3034609 ChemDiv3_012133 COc1cccc(c1)n2cc(C(=O)NCCc3ccc(cc3)S(=O)(=O)N)c4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H12 compound treatment 0.256 0.011 0.34 0.239 -0.0186 -0.68 -0.2364 -0.3106 3120820 ChemDiv3_012134 O=C(CSc1ccc(nn1)c2ccco2)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H13 compound treatment 0.261 0.016 0.5 0.27 0.0124 0.45 0.6724 0.9986 3034613 ChemDiv3_012135 CCCNS(=O)(=O)c1ccc2NC(=O)CSc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H14 compound treatment 0.28 0.035 1.1 0.242 -0.0156 -0.57 0.3722 0.3014 3120821 ChemDiv3_012136 O=C(CSc1ccc(nn1)c2ccncc2)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H15 compound treatment 0.271 0.026 0.81 0.149 -0.109 -3.96 -2.2215 -0.55 3120822 ChemDiv3_012137 CC1CN(C(=O)C)c2ccc(cc2S1)S(=O)(=O)N(C)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H16 compound treatment 0.259 0.014 0.44 0.253 -0.00464 -0.17 0.1905 0.4053 3034616 ChemDiv3_012138 O=S(=O)(NCCc1nnc2ccc(SCc3ccccc3)nn12)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H17 compound treatment 0.249 0.004 0.13 0.245 -0.0126 -0.46 -0.2369 -0.4967 3120823 ChemDiv3_012139 CCc1nnc(NC(=O)c2noc-3c2COc4ccc(C)cc34)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H18 compound treatment 0.227 -0.018 -0.56 0.268 0.0104 0.38 -0.1319 -0.1945 3034620 ChemDiv3_012140 COc1ccc(cc1)c2nc(C)c(CCNC(=O)c3cccc(c3)C(F)(F)F)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H19 compound treatment 0.231 -0.014 -0.44 0.238 -0.0196 -0.72 -0.8157 -0.9724 3120824 ChemDiv3_012141 Cc1ccc(NC(=O)C2CCCN(C2)S(=O)(=O)c3ccc4[nH]c(nc4c3)c5ccccc5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H20 compound treatment 0.247 0.002 0.06 0.254 -0.00364 -0.13 -0.0495 -0.3375 3120825 ChemDiv3_012142 CNc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H21 compound treatment 0.276 0.031 0.97 0.267 0.00936 0.34 0.9273 0.9014 3034623 ChemDiv3_012143 CCC1CCCCN1C(=O)CSc2nnc(C)n3c4ccsc4cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H22 compound treatment 0.247 0.002 0.06 0.252 -0.00564 -0.21 -0.101 -0.4702 3120826 ChemDiv3_012144 FC(F)(F)c1cccc(NC(=O)NCc2noc3ccccc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H23 mock treatment 0.252 0.007 0.22 0.234 -0.0236 -0.86 -0.4537 -0.5108 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 H24 positive control 0.003 -0.242 -7.58 0.003 -0.255 -9.27 -11.9146 -0.995 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I01 compound treatment 0.232 -0.013 -0.41 0.244 -0.0136 -0.5 -0.6391 -0.9951 3035848 ChemDiv3_012145 CCC(=O)Nc1ccc(cc1)c2nc3cccnc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I02 compound treatment 0.261 0.016 0.5 0.28 0.0224 0.81 0.9299 0.9728 3035849 ChemDiv3_012146 CN1CCN(CC1)c2ccccc2NC(=O)c3sc4nc5CCCCCn5c(=O)c4c3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I03 compound treatment 0.226 -0.019 -0.59 0.199 -0.0586 -2.14 -1.9306 -0.871 3035850 ChemDiv3_012147 O=S(=O)(Nc1ccc(cc1)c2nc3cccnc3s2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I04 compound treatment 0.217 -0.028 -0.88 0.219 -0.0386 -1.41 -1.6149 -0.9741 3035851 ChemDiv3_012148 CC1Cc2ccccc2N1S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I05 compound treatment 0.299 0.054 1.69 0.222 -0.0356 -1.3 0.278 0.1304 3035852 ChemDiv3_012149 CCCC(=O)Nc1nn2c(nnc2s1)c3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I06 compound treatment 0.234 -0.011 -0.34 0.26 0.00236 0.09 -0.1829 -0.5152 3035853 ChemDiv3_012150 CCOC(=O)c1c(NC(=O)N2CCOc3ccc(Cl)cc23)sc4CCCCc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I07 compound treatment 0.273 0.028 0.88 0.261 0.00336 0.12 0.7064 0.798 3035854 ChemDiv3_012151 Cc1ccccc1Cn2c(noc2=O)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I08 compound treatment 0.228 -0.017 -0.53 0.255 -0.00264 -0.1 -0.4445 -0.8216 3120827 ChemDiv3_012152 COC(=O)c1ccc(c2ccco2)n1CC(=O)NC(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I09 compound treatment 0.27 0.025 0.78 0.265 0.00736 0.27 0.743 0.898 3120828 ChemDiv3_012153 COc1ccc(Cl)cc1NC(=O)CSc2nc3nccnc3c(=O)n2CC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I10 compound treatment 0.249 0.004 0.13 0.27 0.0124 0.45 0.4067 0.8708 3035855 ChemDiv3_012154 Clc1ccc(CCNC(=O)Cn2c(=O)c3cccn3c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I11 compound treatment 0.259 0.014 0.44 0.232 -0.0256 -0.93 -0.3502 -0.3395 3120829 ChemDiv3_012155 Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)Nc2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I12 compound treatment 0.28 0.035 1.1 0.27 0.0124 0.45 1.0931 0.9227 3035856 ChemDiv3_012156 O=C(CCCn1c(=O)c2cccn2c3ccccc13)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I13 compound treatment 0.262 0.017 0.53 0.265 0.00736 0.27 0.5658 0.9495 3120830 ChemDiv3_012157 CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I14 compound treatment 0.277 0.032 1.0 0.223 -0.0346 -1.26 -0.1834 -0.1138 3120831 ChemDiv3_012158 CCn1cc(CCCC(=O)NCCc2ccc(Cl)cc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I15 compound treatment 0.272 0.027 0.85 0.265 0.00736 0.27 0.7873 0.8877 3035857 ChemDiv3_012159 CCc1ccc(NS(=O)(=O)c2ccc3N(CCOc3c2)C(=O)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I16 compound treatment 0.242 -0.003 -0.09 0.237 -0.0206 -0.75 -0.5979 -0.7893 3120832 ChemDiv3_012160 Cc1c(oc2CCc3cn(Cc4ccc(C)cc4)nc3-c12)C(=O)NCCCN5CCCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I17 compound treatment 0.187 -0.058 -1.82 0.232 -0.0256 -0.93 -1.9445 -0.9522 3035858 ChemDiv3_012161 Cc1cccc(c1)c2nsc(SCC(=O)OCc3ccccc3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I18 compound treatment 0.278 0.033 1.03 0.271 0.0134 0.49 1.0746 0.9409 3120833 ChemDiv3_012162 CCCNC(=O)c1ccc2c(c1)sc3nc(cn32)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I19 compound treatment 0.27 0.025 0.78 0.275 0.0174 0.63 1.0004 0.9944 3120834 ChemDiv3_012163 COc1ccc(cc1)c2noc(n2)N3CCC(CC3)C(=O)NCCN4CCc5ccccc5C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I20 compound treatment 0.252 0.007 0.22 0.262 0.00436 0.16 0.2672 0.9874 3035859 ChemDiv3_012164 COc1cccc(c1)c2cc(on2)C(=O)NCC3CCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I21 compound treatment 0.264 0.019 0.59 0.264 0.00636 0.23 0.5844 0.9154 3120835 ChemDiv3_012165 COc1ccc(cc1Nc2nc3ccccc3n4c(C)nnc24)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I22 compound treatment 0.259 0.014 0.44 0.271 0.0134 0.49 0.6539 0.9987 3035860 ChemDiv3_012166 CCC(C)NC(=O)c1cc(no1)c2ccc(F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I23 mock treatment 0.245 0.0 0.0 0.239 -0.0186 -0.68 -0.48 -0.7071 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 I24 positive control 0.001 -0.244 -7.64 0.001 -0.257 -9.34 -12.0104 -0.995 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J01 compound treatment 0.236 -0.009 -0.28 0.234 -0.0236 -0.86 -0.808 -0.892 3120836 ChemDiv3_012167 COCC(C)NC(=O)Cn1nc(C)c(NC(=O)c2cc(no2)c3ccccc3F)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J02 compound treatment 0.268 0.023 0.72 0.283 0.0254 0.92 1.1621 0.9925 3035861 ChemDiv3_012168 O=C(CSc1nncn2c3ccoc3cc12)NCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J03 compound treatment 0.28 0.035 1.1 0.264 0.00636 0.23 0.9386 0.838 3120837 ChemDiv3_012169 CC(=O)Nc1ccc(NC(=O)Cn2cnc3c4ccccc4oc3c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J04 compound treatment 0.251 0.006 0.19 0.225 -0.0326 -1.19 -0.7076 -0.588 3035862 ChemDiv3_012170 Cc1nnc(SCc2ccc(F)cc2Cl)c3cc4occc4n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J05 compound treatment 0.292 0.047 1.47 0.263 0.00536 0.2 1.1786 0.7939 3121017 ChemDiv3_012171 CC1CCCCN1S(=O)(=O)c2cc3OCC(=O)Nc3cc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J06 compound treatment 0.279 0.034 1.06 0.268 0.0104 0.38 1.0195 0.9026 3121018 ChemDiv3_012172 CCCNC(=O)c1ccc(CS(=O)c2ccc(Br)cc2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J07 compound treatment 0.225 -0.02 -0.63 0.26 0.00236 0.09 -0.3822 -0.6046 3035863 ChemDiv3_012173 O=c1ccc2cc(ccc2[nH]1)S(=O)(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J08 compound treatment 0.261 0.016 0.5 0.264 0.00636 0.23 0.5179 0.9385 3121019 ChemDiv3_012174 CCOC(=O)N1CCC(CC1)NC(=O)CCc2cn(Cc3ccccc3C)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J09 compound treatment 0.247 0.002 0.06 0.276 0.0184 0.67 0.5169 0.77 3035864 ChemDiv3_012175 O=C(CN1C(=O)CCc2ccccc12)NC3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J10 compound treatment 0.261 0.016 0.5 0.283 0.0254 0.92 1.0071 0.9588 3121020 ChemDiv3_012176 CSc1ccc(nn1)c2ccco2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J11 compound treatment 0.268 0.023 0.72 0.238 -0.0196 -0.72 0.0035 0.0035 3121021 ChemDiv3_012177 CC(=O)N1CCSc2cc(ccc12)S(=O)(=O)Nc3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J12 compound treatment 0.273 0.028 0.88 0.229 -0.0286 -1.04 -0.1175 -0.0862 3035865 ChemDiv3_012178 CCOC(=O)N1CCN(CC1)C(=O)CSc2ccc(nn2)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J13 compound treatment 0.243 -0.002 -0.06 0.18 -0.0776 -2.83 -2.0433 -0.7226 3121022 ChemDiv3_012179 O=C1CSc2cc(ccc2N1)S(=O)(=O)N3CCC(=CC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J14 compound treatment 0.269 0.024 0.75 0.278 0.0204 0.74 1.0555 1.0 3121023 ChemDiv3_012180 O=C(CSc1ccc(nn1)c2ccncc2)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J15 compound treatment 0.271 0.026 0.81 0.268 0.0104 0.38 0.8424 0.9388 3035866 ChemDiv3_012181 CC1CN(C(=O)C)c2ccc(cc2S1)S(=O)(=O)NCc3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J16 compound treatment 0.224 -0.021 -0.66 0.26 0.00236 0.09 -0.4043 -0.6096 3121024 ChemDiv3_012182 O=S(=O)(NCCc1nnc2ccc(SCC#N)nn12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J17 compound treatment 0.197 -0.048 -1.5 0.243 -0.0146 -0.53 -1.4398 -0.9028 3121025 ChemDiv3_012183 CCOC(=O)c1ccccc1NC(=O)c2nc(c3ccc(C)cc3)n4CCCCCc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J18 compound treatment 0.292 0.047 1.47 0.271 0.0134 0.49 1.3846 0.8933 3035867 ChemDiv3_012184 COc1ccc(cc1)c2nc(C)c(CCNC(=O)C(C)(C)C)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J19 compound treatment 0.261 0.016 0.5 0.276 0.0184 0.67 0.8269 0.9899 3121026 ChemDiv3_012185 CCN(Cc1ccccc1)C(=O)Cn2cc3CCc4oc(C(=O)N5CCCC5)c(C)c4-c3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J20 compound treatment 0.248 0.003 0.09 0.263 0.00536 0.2 0.2044 0.9439 3035868 ChemDiv3_012186 O=C(NCCc1nnc2ccc(nn12)N3CCCC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J21 compound treatment 0.175 -0.07 -2.19 0.186 -0.0716 -2.61 -3.3945 -0.9963 3121027 ChemDiv3_012187 Cc1ccc(NC(=O)CSc2nnc(C)n3c4ccsc4cc23)cc1F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J22 compound treatment 0.278 0.033 1.03 0.222 -0.0356 -1.3 -0.187 -0.1127 3035869 ChemDiv3_012188 CCOC(=O)N1CCC(CC1)NC(=O)NCc2noc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J23 mock treatment 0.195 -0.05 -1.57 0.259 0.00136 0.05 -1.0722 -0.6844 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 J24 positive control 0.001 -0.244 -7.64 0.001 -0.257 -9.34 -12.0104 -0.995 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K01 compound treatment 0.195 -0.05 -1.57 0.195 -0.0626 -2.28 -2.72 -0.9831 3121028 ChemDiv3_012189 CC(C)C(=O)Nc1ccc(cc1)c2nc3cccnc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K02 compound treatment 0.266 0.021 0.66 0.288 0.0304 1.11 1.2466 0.9692 3035870 ChemDiv3_012190 Cc1c(sc2nc3CCCCn3c(=O)c12)C(=O)N4CCN(CC4)c5ccccc5F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K03 compound treatment 0.289 0.044 1.38 0.264 0.00636 0.23 1.1379 0.8145 3121029 ChemDiv3_012191 CS(=O)(=O)Nc1ccc(cc1)c2nc3cccnc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K04 compound treatment 0.266 0.021 0.66 0.217 -0.0406 -1.48 -0.5814 -0.359 3121030 ChemDiv3_012192 O=C(NCc1ccccc1)C2CCCN(C2)C(=O)N3CCOc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K05 compound treatment 0.291 0.046 1.44 0.262 0.00436 0.16 1.1307 0.7803 3035871 ChemDiv3_012193 COc1ccc(cc1)c2nnc3sc(NC(=O)C(C)C)nn23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K06 compound treatment 0.253 0.008 0.25 0.243 -0.0146 -0.53 -0.1999 -0.3393 3121031 ChemDiv3_012194 CC(C)c1ccc(cc1)N2C(=O)CSCC2(C(=O)NC3CCCCC3)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K07 compound treatment 0.225 -0.02 -0.63 0.257 -6.43E-4 -0.02 -0.4594 -0.733 3035872 ChemDiv3_012195 Fc1ccc(Cn2c(noc2=O)c3cccs3)c(Cl)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K08 compound treatment 0.28 0.035 1.1 0.274 0.0164 0.6 1.1961 0.9589 3121032 ChemDiv3_012196 COC(=O)c1ccc(c2ccco2)n1CC(=O)NCCN3CCN(C)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K09 compound treatment 0.261 0.016 0.5 0.279 0.0214 0.78 0.9042 0.9774 3035873 ChemDiv3_012197 CN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c2ccc3N(C)C(=O)C(C)(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K10 compound treatment 0.275 0.03 0.94 0.247 -0.0106 -0.39 0.3902 0.384 3121033 ChemDiv3_012198 O=C(Cn1c(=O)c2cccn2c3ccccc13)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K11 compound treatment 0.276 0.031 0.97 0.247 -0.0106 -0.39 0.4124 0.3945 3121034 ChemDiv3_012199 O=C(Nc1ccccc1)c2c[nH]c(=O)n(c3ccccc3)c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K12 compound treatment 0.27 0.025 0.78 0.196 -0.0616 -2.24 -1.0336 -0.4348 3035874 ChemDiv3_012200 O=C(CCCn1c(=O)c2cccn2c3ccccc13)NCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K13 compound treatment 0.273 0.028 0.88 0.281 0.0234 0.85 1.2214 0.9999 3121035 ChemDiv3_012201 CC1Cc2ccccc2N1C(=O)c3cc4c(=O)n5cccc(C)c5nc4n3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K14 compound treatment 0.292 0.047 1.47 0.272 0.0144 0.52 1.4103 0.903 3121036 ChemDiv3_012202 CCn1cc(CCCC(=O)NC2CCC(C)CC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K15 compound treatment 0.27 0.025 0.78 0.263 0.00536 0.2 0.6915 0.8571 3035875 ChemDiv3_012203 CC1CCCCN1S(=O)(=O)c2ccc3N(CCOc3c2)C(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K16 compound treatment 0.206 -0.039 -1.22 0.263 0.00536 0.2 -0.7256 -0.5867 3121037 ChemDiv3_012204 CCN1CCCC1CNC(=O)c2ccc3c(c2)sc4nc(cn43)c5ccc(C)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K17 compound treatment 0.22 -0.025 -0.78 0.218 -0.0396 -1.44 -1.5742 -0.9587 3035876 ChemDiv3_012205 COc1ccc(cc1)C(=O)CSc2nc(ns2)c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K18 compound treatment 0.242 -0.003 -0.09 0.242 -0.0156 -0.57 -0.4692 -0.8128 3121038 ChemDiv3_012206 O=C(NCCc1ccccc1)c2ccc3c(c2)sc4nc(cn43)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K19 compound treatment 0.28 0.035 1.1 0.283 0.0254 0.92 1.4278 0.9964 3035877 ChemDiv3_012207 O=C(Cc1noc2ccccc12)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K20 compound treatment 0.199 -0.046 -1.44 0.269 0.0114 0.41 -0.7261 -0.4845 3121039 ChemDiv3_012208 COc1cccc(c1)c2cc(on2)C(=O)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K21 compound treatment 0.267 0.022 0.69 0.252 -0.00564 -0.21 0.3418 0.4755 3035878 ChemDiv3_012209 Cc1nnc2c(NCCCN3CCN(CC3)c4cc(Cl)ccc4C)nc5ccccc5n12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K22 compound treatment 0.26 0.015 0.47 0.25 -0.00764 -0.28 0.1354 0.2479 3121040 ChemDiv3_012210 CC(C)CNC(=O)c1cc(no1)c2ccc(F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K23 mock treatment 0.158 -0.087 -2.72 0.227 -0.0306 -1.12 -2.7153 -0.9223 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 K24 positive control 0.0 -0.245 -7.67 0.001 -0.257 -9.34 -12.0326 -0.9952 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L01 compound treatment 0.241 -0.004 -0.13 0.243 -0.0146 -0.53 -0.4656 -0.8501 3035879 ChemDiv3_012211 CCn1cnc2c3ccccc3oc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L02 compound treatment 0.237 -0.008 -0.25 0.276 0.0184 0.67 0.2955 0.414 3121041 ChemDiv3_012212 CCN(Cc1ccccc1)C(=O)CSc2nncn3c4ccoc4cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L03 compound treatment 0.291 0.046 1.44 0.208 -0.0496 -1.81 -0.2596 -0.1123 3121042 ChemDiv3_012213 O=C(Cn1cnc2c3ccccc3oc2c1=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L04 compound treatment 0.202 -0.043 -1.35 0.203 -0.0546 -1.99 -2.359 -0.9819 3035880 ChemDiv3_012214 CCC(Sc1nnc(C)n2c3cc(C)oc3cc12)C(=O)Nc4cccc(OC)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L05 compound treatment 0.309 0.064 2.0 0.276 0.0184 0.67 1.8897 0.8945 3121043 ChemDiv3_012215 Cc1cc2NC(=O)COc2cc1S(=O)(=O)NCC3CCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L06 compound treatment 0.236 -0.009 -0.28 0.258 3.57E-4 0.01 -0.1901 -0.6738 3121044 ChemDiv3_012216 Clc1ccc(cc1)S(=O)Cc2ccc(o2)C(=O)Nc3cccc(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L07 compound treatment 0.248 0.003 0.09 0.239 -0.0186 -0.68 -0.4136 -0.6035 3035881 ChemDiv3_012217 O=C1CN(CC(=O)N1CCc2ccccc2)S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L08 compound treatment 0.238 -0.007 -0.22 0.238 -0.0196 -0.72 -0.6607 -0.8833 3121045 ChemDiv3_012218 Cc1cc(C)cc(NC(=O)CSc2ccc3nnc(c4cccs4)n3n2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L09 compound treatment 0.267 0.022 0.69 0.275 0.0174 0.63 0.934 0.9991 3121226 ChemDiv3_012219 COc1cc2CCN(C(C)c2cc1OC)C(=O)CN3C(=O)CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L10 compound treatment 0.234 -0.011 -0.34 0.228 -0.0296 -1.08 -1.0068 -0.8886 3035882 ChemDiv3_012220 C(Sc1ccc(nn1)c2cccs2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L11 compound treatment 0.265 0.02 0.63 0.189 -0.0686 -2.5 -1.3245 -0.514 3035883 ChemDiv3_012221 COC(=O)Cn1c(=O)n(C)c2nc3N(CCn3c2c1=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L12 compound treatment 0.248 0.003 0.09 0.208 -0.0496 -1.81 -1.2117 -0.6695 3121227 ChemDiv3_012222 O=C(CSc1ccc(nn1)c2cccs2)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L13 compound treatment 0.217 -0.028 -0.88 0.22 -0.0376 -1.37 -1.5892 -0.9767 3036045 ChemDiv3_012223 O=C1CSc2cc(ccc2N1)S(=O)(=O)N3CCC(Cc4ccccc4)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L14 compound treatment 0.284 0.039 1.22 0.263 0.00536 0.2 1.0015 0.8098 3036047 ChemDiv3_012224 O=C(CSc1ccc(nn1)c2ccncc2)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L15 compound treatment 0.24 -0.005 -0.16 0.258 3.57E-4 0.01 -0.1015 -0.6462 3036048 ChemDiv3_012225 CC1CN(C(=O)C)c2ccc(cc2S1)S(=O)(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L16 compound treatment 0.269 0.024 0.75 0.263 0.00536 0.2 0.6693 0.8621 3036050 ChemDiv3_012226 Cc1ccc(cc1)S(=O)(=O)NCCc2nnc3ccc(SCC(=O)N4CCCC4)nn23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L17 compound treatment 0.251 0.006 0.19 0.257 -6.43E-4 -0.02 0.1163 0.6143 3036051 ChemDiv3_012227 CN(C(=O)c1nc(c2ccc(C)cc2)n3CCCCCc13)c4cc(C)ccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L18 compound treatment 0.281 0.036 1.13 0.269 0.0114 0.41 1.0895 0.9074 3036052 ChemDiv3_012228 Cc1nc(sc1CCNC(=O)c2c(F)cccc2F)c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L19 compound treatment 0.272 0.027 0.85 0.275 0.0174 0.63 1.0447 0.9897 3036054 ChemDiv3_012229 CNC(=O)Cn1cc2CCc3oc(C(=O)N4CCCC4)c(C)c3-c2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L20 compound treatment 0.166 -0.079 -2.47 0.253 -0.00464 -0.17 -1.8688 -0.7537 3036108 ChemDiv3_012230 Cc1cccc(c1)N2CCCn3c2nc4n(C)c(=O)n(C)c(=O)c34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L21 compound treatment 0.266 0.021 0.66 0.194 -0.0636 -2.32 -1.1736 -0.4872 3036109 ChemDiv3_012231 COc1ccc(NC(=O)CSc2nnc(C)n3c4ccsc4cc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L22 compound treatment 0.229 -0.016 -0.5 0.263 0.00536 0.2 -0.2163 -0.4024 3036111 ChemDiv3_012232 CC(C)CN(CC(C)C)C(=O)NCc1noc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L23 mock treatment 0.25 0.005 0.16 0.245 -0.0126 -0.46 -0.2148 -0.4418 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 L24 positive control 0.003 -0.242 -7.58 0.014 -0.244 -8.87 -11.6314 -0.9969 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M01 compound treatment 0.206 -0.039 -1.22 0.221 -0.0366 -1.33 -1.807 -0.999 3036112 ChemDiv3_012233 O=C(CSCc1ccccc1)Nc2ccc(cc2)c3nc4cccnc4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M02 compound treatment 0.271 0.026 0.81 0.28 0.0224 0.81 1.1513 1.0 3036114 ChemDiv3_012234 Cc1c(sc2nc3CCCCn3c(=O)c12)C(=O)N4CCC5(CC4)OCCO5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M03 compound treatment 0.291 0.046 1.44 0.179 -0.0786 -2.86 -1.0063 -0.3139 3036115 ChemDiv3_012235 O=C(NCC(N1CCN(Cc2ccccc2)CC1)c3cccnc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M04 compound treatment 0.257 0.012 0.38 0.269 0.0114 0.41 0.5581 0.9989 3121228 ChemDiv3_012236 COc1cc(NC(=O)N2CCOc3ccccc23)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M05 compound treatment 0.277 0.032 1.0 0.259 0.00136 0.05 0.7435 0.7411 3036118 ChemDiv3_012237 CC(C)CC(=O)Nc1nn2c(nnc2s1)c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M06 compound treatment 0.207 -0.038 -1.19 0.256 -0.00164 -0.06 -0.8837 -0.7417 3121229 ChemDiv3_012238 O=C(NC1CCCC1)c2ccc(cc2)n3c(cc4CCCCc43)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M07 compound treatment 0.267 0.022 0.69 0.262 0.00436 0.16 0.5993 0.8478 3036120 ChemDiv3_012239 CCOC(=O)c1ccccc1NC(=O)Cn2c(noc2=O)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M08 compound treatment 0.27 0.025 0.78 0.274 0.0164 0.6 0.9747 0.9909 3121230 ChemDiv3_012240 CC1CCN(CC1)C(=O)c2ccc3nc(SCc4ccc(F)cc4)n(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M09 compound treatment 0.27 0.025 0.78 0.224 -0.0336 -1.22 -0.3126 -0.2151 3121231 ChemDiv3_012241 CCOc1ccc(NC(=O)CNS(=O)(=O)c2ccc3N(C)C(=O)C(C)(C)c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M10 compound treatment 0.268 0.023 0.72 0.278 0.0204 0.74 1.0334 0.9999 3036123 ChemDiv3_012242 CCCNC(=O)Cn1c(=O)c2cccn2c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M11 compound treatment 0.267 0.022 0.69 0.192 -0.0656 -2.39 -1.203 -0.4836 3121232 ChemDiv3_012243 Cc1ccc(cc1)n2c(=O)[nH]cc(C(=O)N3CCc4ccccc34)c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M12 compound treatment 0.246 0.001 0.03 0.245 -0.0126 -0.46 -0.3034 -0.6575 3036125 ChemDiv3_012244 O=C(CCCn1c(=O)c2cccn2c3ccccc13)NC4CCCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M13 compound treatment 0.267 0.022 0.69 0.277 0.0194 0.7 0.9855 0.9999 3121233 ChemDiv3_012245 CN(Cc1ccccc1)C(=O)c2cc(cn2C)S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M14 compound treatment 0.267 0.022 0.69 0.251 -0.00664 -0.24 0.3161 0.4329 3121234 ChemDiv3_012246 CCN1CCCC1CNC(=O)CCCc2cn(CC)c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M15 compound treatment 0.242 -0.003 -0.09 0.263 0.00536 0.2 0.0715 0.3303 3036128 ChemDiv3_012247 CC(=O)N1CCOc2cc(ccc12)S(=O)(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M16 compound treatment 0.264 0.019 0.59 0.265 0.00736 0.27 0.6101 0.9351 3121235 ChemDiv3_012248 COC(=O)c1ccccc1NC(=O)c2ccc3c(c2)sc4nc(cn43)c5ccc(OC)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M17 compound treatment 0.247 0.002 0.06 0.254 -0.00364 -0.13 -0.0495 -0.3375 3036129 ChemDiv3_012249 Cc1ccccc1c2nsc(SCC(=O)NC3CCCCC3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M18 compound treatment 0.277 0.032 1.0 0.271 0.0134 0.49 1.0525 0.9449 3121236 ChemDiv3_012250 O=C(NCC1CCCO1)c2ccc3c(c2)sc4nc(cn43)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M19 compound treatment 0.253 0.008 0.25 0.282 0.0244 0.89 0.8043 0.8727 3036131 ChemDiv3_012251 CCN(CC)C(=O)Cc1noc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M20 compound treatment 0.249 0.004 0.13 0.247 -0.0106 -0.39 -0.1855 -0.4554 3121237 ChemDiv3_012252 CCC(C)NC(=O)c1cc(no1)c2cccc(OC)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M21 compound treatment 0.267 0.022 0.69 0.222 -0.0356 -1.3 -0.4306 -0.293 3036133 ChemDiv3_012253 Cc1nnc2c(nc3ccccc3n12)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M22 compound treatment 0.257 0.012 0.38 0.216 -0.0416 -1.52 -0.8065 -0.5163 3121238 ChemDiv3_012254 CC1CC(C)N(C(C)C1)C(=O)c2cc(no2)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M23 mock treatment 0.246 0.001 0.03 0.276 0.0184 0.67 0.4948 0.7394 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 M24 positive control 0.001 -0.244 -7.64 0.001 -0.257 -9.34 -12.0104 -0.995 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N01 compound treatment 0.245 0.0 0.0 0.25 -0.00764 -0.28 -0.1968 -0.7071 3036162 ChemDiv3_012255 CCCn1cnc2c3ccccc3oc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N02 compound treatment 0.247 0.002 0.06 0.248 -0.00964 -0.35 -0.204 -0.572 3036164 ChemDiv3_012256 CCC(Sc1nncn2c3ccoc3cc12)C(=O)Nc4ccccc4OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N03 compound treatment 0.298 0.053 1.66 0.271 0.0134 0.49 1.5174 0.8774 3036165 ChemDiv3_012257 CCOC(=O)C(CC)n1cnc2c3ccccc3oc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N04 compound treatment 0.258 0.013 0.41 0.273 0.0154 0.56 0.6832 0.9878 3036167 ChemDiv3_012258 CCN(C(=O)CSc1nnc(CC)n2c3ccoc3cc12)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N05 compound treatment 0.222 -0.023 -0.72 0.235 -0.0226 -0.82 -1.0922 -0.9977 3036168 ChemDiv3_012259 CC1CC(C)CN(C1)S(=O)(=O)c2cc3OCC(=O)Nc3cc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N06 compound treatment 0.277 0.032 1.0 0.269 0.0114 0.41 1.001 0.9234 3036170 ChemDiv3_012260 Cc1ccc(cc1)S(=O)Cc2ccc(o2)C(=O)N3CCN(CC3)C(=O)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N07 compound treatment 0.239 -0.006 -0.19 0.263 0.00536 0.2 0.0051 0.0187 3036172 ChemDiv3_012261 CCOc1ccccc1N(C)S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N08 compound treatment 0.27 0.025 0.78 0.268 0.0104 0.38 0.8202 0.9439 3121239 ChemDiv3_012262 CC(C)Sc1ccc2nnc(c3ccccn3)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N09 compound treatment 0.27 0.025 0.78 0.201 -0.0566 -2.06 -0.9048 -0.4102 3036173 ChemDiv3_012263 O=C(CN1C(=O)CCc2ccccc12)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N10 compound treatment 0.256 0.011 0.34 0.231 -0.0266 -0.97 -0.4424 -0.4298 3121240 ChemDiv3_012264 C(Sc1ccc(nn1)c2ccco2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N11 compound treatment 0.267 0.022 0.69 0.253 -0.00464 -0.17 0.3676 0.5182 3121241 ChemDiv3_012265 Cn1c(=O)n(CC=C)c(=O)c2n3CCN(c3nc12)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N12 compound treatment 0.247 0.002 0.06 0.241 -0.0166 -0.61 -0.3842 -0.6307 3036176 ChemDiv3_012266 O=C(CSc1ccc(nn1)c2cccs2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N13 compound treatment 0.253 0.008 0.25 0.257 -6.43E-4 -0.02 0.1606 0.6383 3121242 ChemDiv3_012267 CN1CCN(CC1)c2ccccc2NS(=O)(=O)c3ccc4NC(=O)CSc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N14 compound treatment 0.257 0.012 0.38 0.272 0.0144 0.52 0.6354 0.9869 3036178 ChemDiv3_012268 O=C(CSc1ccc(nn1)c2ccncc2)NCC3CCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N15 compound treatment 0.272 0.027 0.85 0.267 0.00936 0.34 0.8388 0.9202 3121243 ChemDiv3_012269 CN(Cc1ccccc1)S(=O)(=O)c2cc3OCCN(C)c3cc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N16 compound treatment 0.271 0.026 0.81 0.27 0.0124 0.45 0.8939 0.9609 3036180 ChemDiv3_012270 COc1ccc(cc1)c2nc(C)c(CCNS(=O)(=O)N(C)C)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N17 compound treatment 0.248 0.003 0.09 0.252 -0.00564 -0.21 -0.0789 -0.3491 3121244 ChemDiv3_012271 CCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc3NC(=O)COc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N18 compound treatment 0.29 0.045 1.41 0.283 0.0254 0.92 1.6493 0.979 3121245 ChemDiv3_012272 Cc1nc(sc1CCNC(=O)C(C)(C)C)c2cccc(C)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N19 compound treatment 0.236 -0.009 -0.28 0.268 0.0104 0.38 0.0674 0.1431 3036182 ChemDiv3_012273 CCc1ccccc1NC(=O)CSc2nncn3c4ccsc4cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N20 compound treatment 0.257 0.012 0.38 0.215 -0.0426 -1.55 -0.8322 -0.5209 3121246 ChemDiv3_012274 CCCn1c(=O)n(C)c2nc3N(Cc4ccco4)CCCn3c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N21 compound treatment 0.234 -0.011 -0.34 0.26 0.00236 0.09 -0.1829 -0.5152 3036185 ChemDiv3_012275 CCc1nnc(SCC(=O)NCc2ccc(C)cc2)c3cc4sccc4n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N22 compound treatment 0.275 0.03 0.94 0.239 -0.0186 -0.68 0.1843 0.159 3121247 ChemDiv3_012276 CC1Cc2cc(ccc2N1C(=O)C3CC3)S(=O)(=O)NN4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N23 mock treatment 0.259 0.014 0.44 0.274 0.0164 0.6 0.7311 0.9886 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 N24 positive control 0.003 -0.242 -7.58 0.001 -0.257 -9.34 -11.9661 -0.9946 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O01 compound treatment 0.196 -0.049 -1.53 0.181 -0.0766 -2.79 -3.0583 -0.9603 3121248 ChemDiv3_012277 O=C(Cc1ccccc1)Nc2ccc(cc2)c3nc4cccnc4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O02 compound treatment 0.263 0.018 0.56 0.25 -0.00764 -0.28 0.2018 0.321 3036187 ChemDiv3_012278 CC1CN(CCN1c2ccc(C)cc2)C(=O)c3sc4nc5CCCCn5c(=O)c4c3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O03 compound treatment 0.283 0.038 1.19 0.26 0.00236 0.09 0.9021 0.7561 3121249 ChemDiv3_012279 CC(C)(C)C(=O)NCC(N1CCN(CC1)c2ccccc2)c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O04 compound treatment 0.252 0.007 0.22 0.262 0.00436 0.16 0.2672 0.9874 3036224 ChemDiv3_012280 CCOc1ccccc1NC(=O)N2CCOc3ccc(C)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O05 compound treatment 0.257 0.012 0.38 0.248 -0.00964 -0.35 0.0174 0.0339 3036226 ChemDiv3_012281 Cc1[nH]c(cc1C(=O)NC2CCCCC2)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O06 compound treatment 0.227 -0.018 -0.56 0.209 -0.0486 -1.77 -1.651 -0.8882 3036227 ChemDiv3_012282 CCCNC(=O)c1ccc(cc1)n2c(cc3CCCCc32)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O07 compound treatment 0.254 0.009 0.28 0.273 0.0154 0.56 0.5947 0.9497 3036229 ChemDiv3_012283 FC(F)(F)c1ccccc1NC(=O)CSc2nc3nccnc3c(=O)n2Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O08 compound treatment 0.276 0.031 0.97 0.218 -0.0396 -1.44 -0.3343 -0.1922 3036230 ChemDiv3_012284 Cc1ccc(CSc2nc3ccc(cc3n2C)C(=O)N4CCN(CC4)c5ccccc5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O09 compound treatment 0.279 0.034 1.06 0.282 0.0244 0.89 1.38 0.9959 3036232 ChemDiv3_012285 CN1C(=O)C(C)(C)c2cc(ccc12)S(=O)(=O)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O10 compound treatment 0.256 0.011 0.34 0.238 -0.0196 -0.72 -0.2622 -0.3303 3036233 ChemDiv3_012286 Cc1cc(C)cc(NC(=O)Cn2c(=O)c3cccn3c4ccccc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O11 compound treatment 0.272 0.027 0.85 0.266 0.00836 0.3 0.813 0.9048 3121250 ChemDiv3_012287 CCOc1ccc(cc1)n2c(=O)[nH]cc(C(=O)N3CCCc4ccccc34)c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O12 compound treatment 0.279 0.034 1.06 0.287 0.0294 1.07 1.5087 1.0 3121251 ChemDiv3_012288 CCC(C)NC(=O)C1CCN(CC1)c2nc3ccccc3n4cccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O13 compound treatment 0.286 0.041 1.28 0.289 0.0314 1.14 1.7152 0.9983 3036236 ChemDiv3_012289 CCCN(CCC)C(=O)c1cc(cn1C)S(=O)(=O)N2CCc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O14 compound treatment 0.252 0.007 0.22 0.267 0.00936 0.34 0.3959 0.9773 3036290 ChemDiv3_012290 CCn1cc(CCCC(=O)NCCC2=CCCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O15 compound treatment 0.278 0.033 1.03 0.273 0.0154 0.56 1.1261 0.9584 3121252 ChemDiv3_012291 Cc1ccc(cc1)c2nsc(SCC(=O)N)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O16 compound treatment 0.259 0.014 0.44 0.259 0.00136 0.05 0.3449 0.7819 3036238 ChemDiv3_012292 CCNC(=O)c1ccc2c(c1)sc3nc(cn32)c4ccc(OC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O17 compound treatment 0.26 0.015 0.47 0.263 0.00536 0.2 0.4701 0.9242 3121253 ChemDiv3_012293 NC(=O)CSc1nc(ns1)c2ccccc2Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O18 compound treatment 0.178 -0.067 -2.1 0.215 -0.0426 -1.55 -2.5814 -0.989 3121254 ChemDiv3_012294 O=C(NCCC1=CCCCC1)c2ccc3c(c2)sc4nc(cn43)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O19 compound treatment 0.264 0.019 0.59 0.227 -0.0306 -1.12 -0.3683 -0.2912 3036241 ChemDiv3_012295 CN(C(=O)Cc1noc2ccccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O20 compound treatment 0.251 0.006 0.19 0.228 -0.0296 -1.08 -0.6304 -0.5754 3121429 ChemDiv3_012296 COc1cccc(c1)c2cc(on2)C(=O)N3CCN(CC3)C(=O)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O21 compound treatment 0.247 0.002 0.06 0.222 -0.0356 -1.3 -0.8734 -0.6722 3036243 ChemDiv3_012297 CNc1nc2ccccc2n3c(C)nnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O22 compound treatment 0.278 0.033 1.03 0.26 0.00236 0.09 0.7914 0.7632 3121430 ChemDiv3_012298 Fc1ccc(cc1)c2cc(on2)C(=O)N3CCN(CC3)c4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O23 mock treatment 0.257 0.012 0.38 0.275 0.0174 0.63 0.7126 0.9692 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 O24 positive control 0.001 -0.244 -7.64 0.001 -0.257 -9.34 -12.0104 -0.995 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P01 compound treatment 0.215 -0.03 -0.94 0.25 -0.00764 -0.28 -0.861 -0.8788 3036246 ChemDiv3_012299 C=CCn1cnc2c3ccccc3oc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P02 compound treatment 0.251 0.006 0.19 0.257 -6.43E-4 -0.02 0.1163 0.6143 3121431 ChemDiv3_012300 COc1ccccc1NC(=O)CSc2nncn3c4cc(C)oc4cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P03 compound treatment 0.292 0.047 1.47 0.269 0.0114 0.41 1.3331 0.872 3036247 ChemDiv3_012301 COc1ccc(NS(=O)(=O)c2ccc3NC(=O)COc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P04 compound treatment 0.244 -0.001 -0.03 0.247 -0.0106 -0.39 -0.2962 -0.7618 3121432 ChemDiv3_012302 CCc1nnc(SCc2ccccc2)c3cc4occc4n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P05 compound treatment 0.287 0.042 1.32 0.266 0.00836 0.3 1.1451 0.8483 3121433 ChemDiv3_012303 CC1CCCC(NS(=O)(=O)c2cc3OCC(=O)Nc3cc2C)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P06 compound treatment 0.279 0.034 1.06 0.268 0.0104 0.38 1.0195 0.9026 3036250 ChemDiv3_012304 Cc1ccc(CS(=O)Cc2ccc(o2)C(=O)N3CCN(Cc4ccccc4)CC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P07 compound treatment 0.224 -0.021 -0.66 0.256 -0.00164 -0.06 -0.5073 -0.7683 3121434 ChemDiv3_012305 Clc1cccc(c1)N2CCN(CCNS(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P08 compound treatment 0.265 0.02 0.63 0.187 -0.0706 -2.57 -1.376 -0.5198 3036291 ChemDiv3_012306 CCc1ccc(NC(=O)CSc2ccc3nnc(c4ccccn4)n3n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P09 compound treatment 0.256 0.011 0.34 0.253 -0.00464 -0.17 0.124 0.3232 3036293 ChemDiv3_012307 COc1ccc(cc1)n2cc(C(=O)NCCN3CCc4ccccc4C3)c5ccccc5c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P10 compound treatment 0.273 0.028 0.88 0.277 0.0194 0.7 1.1184 0.9941 3036294 ChemDiv3_012308 NC(=O)CSc1ccc(nn1)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P11 compound treatment 0.252 0.007 0.22 0.238 -0.0196 -0.72 -0.3507 -0.4689 3036296 ChemDiv3_012309 O=C1CSc2cc(ccc2N1)S(=O)(=O)NN3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P12 compound treatment 0.262 0.017 0.53 0.271 0.0134 0.49 0.7203 0.999 3036297 ChemDiv3_012310 COc1ccccc1CCNC(=O)CSc2ccc(nn2)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P13 compound treatment 0.248 0.003 0.09 0.249 -0.00864 -0.31 -0.1561 -0.4753 3121435 ChemDiv3_012311 CCc1ccc(NS(=O)(=O)c2ccc3NC(=O)C(C)Sc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P14 compound treatment 0.274 0.029 0.91 0.27 0.0124 0.45 0.9603 0.9475 3036299 ChemDiv3_012312 Fc1ccc(cc1)C(=O)CSc2ccc(nn2)c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P15 compound treatment 0.268 0.023 0.72 0.261 0.00336 0.12 0.5957 0.8155 3036301 ChemDiv3_012313 CN1CCOc2cc(c(C)cc12)S(=O)(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P16 compound treatment 0.255 0.01 0.31 0.26 0.00236 0.09 0.2821 0.8689 3121436 ChemDiv3_012314 Cc1nc(sc1CCNS(=O)(=O)c2ccc(F)c(c2)C(F)(F)F)c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P17 compound treatment 0.247 0.002 0.06 0.253 -0.00464 -0.17 -0.0753 -0.4174 3121437 ChemDiv3_012315 O=C(NC1CCCC1)C2CCN(CC2)S(=O)(=O)c3ccc4[nH]c(nc4c3)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P18 compound treatment 0.217 -0.028 -0.88 0.265 0.00736 0.27 -0.4306 -0.4696 3036304 ChemDiv3_012316 COc1ccc(cc1)C(=O)NCCc2sc(nc2C)c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P19 compound treatment 0.191 -0.054 -1.69 0.194 -0.0636 -2.32 -2.8343 -0.988 3121438 ChemDiv3_012317 CSc1cccc(NC(=O)CSc2nncn3c4ccsc4cc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P20 compound treatment 0.259 0.014 0.44 0.241 -0.0166 -0.61 -0.1185 -0.1585 3036306 ChemDiv3_012318 Cn1c(=O)n(CC=C)c(=O)c2n3CCCN(C4CCCCC4)c3nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P21 compound treatment 0.281 0.036 1.13 0.213 -0.0446 -1.63 -0.3523 -0.1781 3121439 ChemDiv3_012319 CCC(Sc1nnc(CC)n2c3ccsc3cc12)C(=O)NCc4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P22 compound treatment 0.244 -0.001 -0.03 0.241 -0.0166 -0.61 -0.4506 -0.7427 3121440 ChemDiv3_012320 CCc1ccccc1NS(=O)(=O)c2ccc3N(C(C)Cc3c2)C(=O)C4CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P23 mock treatment 0.259 0.014 0.44 0.276 0.0184 0.67 0.7826 0.9791 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2035 P24 positive control 0.002 -0.243 -7.61 0.003 -0.255 -9.27 -11.9368 -0.9952 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A01 compound treatment 0.142 -0.115 -3.6 0.233 -0.0301 -1.09 -3.3204 -0.8822 3036308 ChemDiv3_012321 CCC(Cc1ccccc1)NS(=O)(=O)c2ccc3N(C(C)Cc3c2)C(=O)C4CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A02 compound treatment -0.037 -0.294 -9.21 0.199 -0.0641 -2.33 -8.1592 -0.8591 3121441 ChemDiv3_012322 O=C/1OC(=N\C1=C/c2ccco2)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A03 compound treatment 0.211 -0.046 -1.44 0.218 -0.0451 -1.64 -2.1788 -0.9979 3121442 ChemDiv3_012323 Cc1cc(C)cc(c1)n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc4CCSc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A04 compound treatment 0.181 -0.076 -2.38 0.206 -0.0571 -2.08 -3.152 -0.9977 3036310 ChemDiv3_012324 O=C/1OC(=N\C1=C\NC2CCCCC2)c3cccc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A05 compound treatment 0.278 0.021 0.66 0.247 -0.0161 -0.58 0.0514 0.0584 3121443 ChemDiv3_012325 O=C(Cn1cc(SCc2ccccc2)c3ccccc13)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A06 compound treatment 0.263 0.006 0.19 0.251 -0.0121 -0.44 -0.1777 -0.372 3036312 ChemDiv3_012326 CC(=O)Nc1ccccc1/C(=N/C2CCCCC2)/C(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A07 compound treatment 0.253 -0.004 -0.13 0.258 -0.00506 -0.18 -0.2189 -0.9823 3121444 ChemDiv3_012327 CCN(CC)C(=O)Cn1cc(c2ccccc12)S(=O)(=O)CC(=O)NCc3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A08 compound treatment 0.261 0.004 0.13 0.265 0.00194 0.07 0.1385 0.9631 3121445 ChemDiv3_012328 CCOc1cccc2cc(C(=O)Nc3nccs3)/c(=N/c4cccc(c4)C(F)(F)F)/oc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A09 compound treatment 0.258 0.001 0.03 0.267 0.00394 0.14 0.1235 0.8417 3036314 ChemDiv3_012329 CCc1ccc(NC(=O)N2CC(C)Sc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A10 compound treatment 0.25 -0.007 -0.22 0.244 -0.0191 -0.69 -0.6458 -0.8872 3121446 ChemDiv3_012330 O=C(N1CCN(CC1)c2ccccc2)c3ccc(Cn4c(=O)[nH]c5ccccc5c4=O)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A11 compound treatment 0.239 -0.018 -0.56 0.247 -0.0161 -0.58 -0.8121 -0.9998 3036316 ChemDiv3_012331 CCc1ccc2nc(sc2c1)N(CCN(C)C)C(=O)C3COc4ccccc4O3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A12 compound treatment 0.258 0.001 0.03 0.277 0.0139 0.51 0.381 0.7493 3121447 ChemDiv3_012332 CCC(=O)c1cc2ccccc2oc1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A13 compound treatment 0.263 0.006 0.19 0.242 -0.0211 -0.77 -0.4094 -0.5185 3121448 ChemDiv3_012333 Clc1ccc(cc1)S(=O)(=O)Nc2cncc(c2)C(=O)N3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A14 compound treatment 0.236 -0.021 -0.66 0.235 -0.0281 -1.02 -1.1875 -0.9773 1630757 ChemDiv3_012334 COc1cccc(Nc2nnc(s2)c3cc4cccc(OC)c4oc3=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A15 compound treatment 0.249 -0.008 -0.25 0.263 -6.25E-5 0.0 -0.1787 -0.7135 3036368 ChemDiv3_012335 O=C(NCCc1csc2nc(nn12)c3ccccc3)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A16 compound treatment 0.251 -0.006 -0.19 0.232 -0.0311 -1.13 -0.9326 -0.8134 3036369 ChemDiv3_012336 O=C(NCc1ccc2OCOc2c1)c3sc(=S)n4c3[nH]c(=O)c5ccccc54 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A17 compound treatment 0.255 -0.002 -0.06 0.257 -0.00606 -0.22 -0.2004 -0.8733 3036371 ChemDiv3_012337 COc1ccc(/C=N/c2ccc(cc2)C3(CC4CC5CC(C4)C3)C5)c(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A18 compound treatment 0.259 0.002 0.06 0.26 -0.00306 -0.11 -0.0346 -0.2703 3036372 ChemDiv3_012338 Nc1c(nnn1c2ccc(OC(F)(F)F)cc2)C(=O)NCc3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A19 compound treatment 0.261 0.004 0.13 0.243 -0.0201 -0.73 -0.428 -0.5774 3036374 ChemDiv3_012339 Cc1cc(N/C(=N\S(=O)(=O)c2ccc(C)cc2)/c3ccccc3)no1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A20 compound treatment 0.232 -0.025 -0.78 0.228 -0.0351 -1.28 -1.4563 -0.9724 3036375 ChemDiv3_012340 CSc1nc(cn1c2cccc(Cl)c2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A21 compound treatment 0.253 -0.004 -0.13 0.256 -0.00706 -0.26 -0.2704 -0.9453 3036377 ChemDiv3_012341 CC(C)(C)c1ccc(/C=N/n2cnnc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A22 compound treatment 0.256 -0.001 -0.03 0.252 -0.0111 -0.4 -0.307 -0.7598 3121449 ChemDiv3_012342 CCC(C)NC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A23 mock treatment 0.257 0.0 0.0 0.27 0.00694 0.25 0.1786 0.7071 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 A24 positive control 0.001 -0.256 -8.02 0.0 -0.263 -9.58 -12.4414 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B01 compound treatment 0.237 -0.02 -0.63 0.26 -0.00306 -0.11 -0.5217 -0.8201 3121450 ChemDiv3_012343 CCC(Sc1nc2ccccc2c3nc4ccccc4n13)C(=O)N5CCOCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B02 compound treatment 0.19 -0.067 -2.1 0.253 -0.0101 -0.37 -1.7426 -0.8182 3036379 ChemDiv3_012344 Fc1ccccc1CSC2=Nc3ccccc3C4=NC(CC(=O)NC5CCCCC5)C(=O)N42 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B03 compound treatment 0.288 0.031 0.97 0.257 -0.00606 -0.22 0.5303 0.5327 1528378 ChemDiv3_012345 Oc1ccc2cc(c3nc4ccccc4s3)c(=O)oc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B04 compound treatment 0.248 -0.009 -0.28 0.255 -0.00806 -0.29 -0.4069 -0.9998 1456817 ChemDiv3_012346 COC(=O)c1ccc2c(=O)n(c(SCC(=O)C(C)(C)C)nc2c1)c3ccc(F)c(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B05 compound treatment 0.263 0.006 0.19 0.245 -0.0181 -0.66 -0.3322 -0.4857 3036381 ChemDiv3_012347 CC(CC(=O)NC1CCCCCC1)CC2=Nc3ccccc3S(=O)(=O)N2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B06 compound treatment 0.252 -0.005 -0.16 0.242 -0.0211 -0.77 -0.653 -0.8343 1665762 ChemDiv3_012348 O=C(CSc1nc2ccccc2c(=O)n1CCc3ccccc3)NCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B07 compound treatment 0.219 -0.038 -1.19 0.231 -0.0321 -1.17 -1.6669 -1.0 3036383 ChemDiv3_012349 Cc1cccc(NC2=Nc3ccccc3S(=O)(=O)N2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B08 compound treatment 0.253 -0.004 -0.13 0.25 -0.0131 -0.48 -0.4249 -0.8639 1562044 ChemDiv3_012350 CCOC(=O)c1cc(CSc2nc3ccccc3c(=O)n2Cc4cccs4)c5OCOCc5c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B09 compound treatment 0.188 -0.069 -2.16 0.264 9.38E-4 0.03 -1.5037 -0.6958 3121451 ChemDiv3_012351 O=C(CSc1nc2c3ccccc3sc2c(=O)n1Cc4ccccc4)NCCC5=CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B10 compound treatment 0.24 -0.017 -0.53 0.234 -0.0291 -1.06 -1.1247 -0.9495 1694421 ChemDiv3_012352 O=C(NC1CCCCC1)C2CCC(Cn3c(=O)c4ccccc4[nH]c3=S)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B11 compound treatment 0.257 0.0 0.0 0.258 -0.00506 -0.18 -0.1303 -0.7071 3121627 ChemDiv3_012353 O=c1n(CCCN2CCOCC2)c(SCC#N)nc3c4ccccc4sc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B12 compound treatment 0.234 -0.023 -0.72 0.246 -0.0171 -0.62 -0.9486 -0.9973 1139359 ChemDiv3_012354 CC(=O)NCCn1c(SCC(=O)NCc2ccccc2)nc3ccccc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B13 compound treatment 0.249 -0.008 -0.25 0.229 -0.0341 -1.24 -1.0541 -0.8331 3121628 ChemDiv3_012355 C=CCN(C(=O)CSc1nc2c3ccccc3sc2c(=O)n1Cc4cccnc4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B14 compound treatment 0.246 -0.011 -0.34 0.247 -0.0161 -0.58 -0.6571 -0.9681 1712288 ChemDiv3_012356 O=C(CCn1c(SCC(=O)c2ccccc2)nc3ccccc3c1=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B15 compound treatment 0.247 -0.01 -0.31 0.261 -0.00206 -0.08 -0.2745 -0.8525 3036389 ChemDiv3_012357 CN(C)C(=O)C1C2NC(=S)N(c3cccc(C)c3)C1(C)Oc4c(Cl)cc(Cl)cc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B16 compound treatment 0.257 0.0 0.0 0.233 -0.0301 -1.09 -0.774 -0.7071 1243347 ChemDiv3_012358 O=C(CCCn1c(SCC#N)nc2ccccc2c1=O)NCc3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B17 compound treatment 0.239 -0.018 -0.56 0.231 -0.0321 -1.17 -1.2241 -0.9442 3121629 ChemDiv3_012359 COc1ccc2C3C(C(=O)c4ccccc4)C(=O)NC5(CCCCC35)Oc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B18 compound treatment 0.263 0.006 0.19 0.257 -0.00606 -0.22 -0.0232 -0.0802 1732946 ChemDiv3_012360 CCOC(=O)N1CCN(CC1)C(=O)CCCn2c(=O)c3cc(Br)ccc3[nH]c2=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B19 compound treatment 0.236 -0.021 -0.66 0.22 -0.0431 -1.57 -1.5737 -0.9256 3121630 ChemDiv3_012361 CCC(SC1=Nc2ccccc2C3=NC(CC(C)C)C(=O)N31)C(=O)Nc4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B20 compound treatment 0.256 -0.001 -0.03 0.252 -0.0111 -0.4 -0.307 -0.7598 1372747 ChemDiv3_012362 CCOC(CCn1c(SCc2cccc(F)c2)nc3ccccc3c1=O)OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B21 compound treatment 0.251 -0.006 -0.19 0.256 -0.00706 -0.26 -0.3147 -0.9881 3036435 ChemDiv3_012363 CC1N=C2N(C1=O)C(=Nc3ccccc23)SCc4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B22 compound treatment 0.255 -0.002 -0.06 0.204 -0.0591 -2.15 -1.565 -0.7274 3036437 ChemDiv3_012364 COc1cc2[nH]c(=S)n(C3CC3)c(=O)c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B23 mock treatment 0.252 -0.005 -0.16 0.266 0.00294 0.11 -0.0351 -0.185 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 B24 positive control 0.0 -0.257 -8.05 -0.001 -0.264 -9.61 -12.4893 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C01 compound treatment 0.265 0.008 0.25 0.254 -0.00906 -0.33 -0.0562 -0.1356 3036438 ChemDiv3_012365 CCN(c1ccc(OC)cc1)S(=O)(=O)c2ccc3N(C(C)Cc3c2)C(=O)C4CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C02 compound treatment 0.083 -0.174 -5.45 0.151 -0.112 -4.08 -6.738 -0.9898 3036440 ChemDiv3_012366 CC(=O)Oc1cccc(/C=C/2\N=C(OC2=O)c3ccccc3Br)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C03 compound treatment 0.284 0.027 0.85 0.267 0.00394 0.14 0.6992 0.8154 3036441 ChemDiv3_012367 Cc1cc(C)cc(c1)n2c(SCC(=O)NCc3ccc(F)cc3)nc4CCSc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C04 compound treatment 0.163 -0.094 -2.94 0.176 -0.0871 -3.17 -4.3229 -0.9993 3036443 ChemDiv3_012368 O=C/1OC(=N\C1=C/Nc2ccc3ccccc3c2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C05 compound treatment 0.272 0.015 0.47 0.255 -0.00806 -0.29 0.1245 0.2249 3121631 ChemDiv3_012369 O=C(CSc1cn(CC(=O)N2CCOCC2)c3ccccc13)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C06 compound treatment 0.163 -0.094 -2.94 0.15 -0.113 -4.12 -4.9924 -0.9865 3036445 ChemDiv3_012370 COc1ccc(cc1)c2nc3cc(F)c(Cl)cc3nc2c4ccc(OC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C07 compound treatment 0.208 -0.049 -1.53 0.271 0.00794 0.29 -0.8806 -0.564 3121632 ChemDiv3_012371 CNC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C08 compound treatment 0.127 -0.13 -4.07 0.25 -0.0131 -0.48 -3.2148 -0.7844 3121633 ChemDiv3_012372 CCOc1cccc2cc(C(=O)Nc3nccs3)/c(=N/c4ccc(C)c(C)c4)/oc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C09 compound treatment 0.26 0.003 0.09 0.263 -6.25E-5 0.0 0.0648 0.6898 3036448 ChemDiv3_012373 CC1CN(C(=O)Nc2cccc(Cl)c2C)c3ccccc3S1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C10 compound treatment 0.25 -0.007 -0.22 0.247 -0.0161 -0.58 -0.5686 -0.9103 3121634 ChemDiv3_012374 CCOc1cc2[nH]c(=O)n(Cc3cccc(OC)c3)c(=O)c2cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C11 compound treatment 0.25 -0.007 -0.22 0.254 -0.00906 -0.33 -0.3883 -0.9803 3036450 ChemDiv3_012375 CN(C)CCN(C(=O)c1ccc2ncsc2c1)c3nc4c(C)cccc4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C12 compound treatment 0.266 0.009 0.28 0.263 -6.25E-5 0.0 0.1977 0.7014 1011589 ChemDiv3_012376 O=C(c1ccccc1)c2cc3ccccc3oc2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C13 compound treatment 0.223 -0.034 -1.06 0.25 -0.0131 -0.48 -1.0891 -0.934 3121635 ChemDiv3_012377 Clc1ccc(cc1)S(=O)(=O)Nc2cncc(c2)C(=O)N3CCN(Cc4ccccc4)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C14 compound treatment 0.236 -0.021 -0.66 0.25 -0.0131 -0.48 -0.8013 -0.9874 3036453 ChemDiv3_012378 COc1ccc2oc(=O)c(cc2c1)c3nnc(NCc4ccc5OCOc5c4)s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C15 compound treatment 0.231 -0.026 -0.81 0.248 -0.0151 -0.55 -0.9635 -0.9815 3121636 ChemDiv3_012379 CC1CN(CC(C)O1)c2nc(Nc3ccc(C)c(Cl)c3)c4cnn(C)c4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C16 compound treatment 0.254 -0.003 -0.09 0.236 -0.0271 -0.99 -0.7632 -0.771 3036455 ChemDiv3_012380 CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c3ccc(cc32)C(=O)NC(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C17 compound treatment 0.253 -0.004 -0.13 0.252 -0.0111 -0.4 -0.3734 -0.8852 3121637 ChemDiv3_012381 FC(F)(F)c1ccc(Cl)c(NC(=O)CC(=O)c2ccccc2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C18 compound treatment 0.251 -0.006 -0.19 0.241 -0.0221 -0.8 -0.7009 -0.8496 1593078 ChemDiv3_012382 S=c1[nH]c(cn1c2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C19 compound treatment 0.266 0.009 0.28 0.254 -0.00906 -0.33 -0.0341 -0.0785 3121638 ChemDiv3_012383 FC(F)(F)c1cccc(/C=N/n2cnnc2SCc3ccccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C20 compound treatment 0.249 -0.008 -0.25 0.248 -0.0151 -0.55 -0.5649 -0.937 3121639 ChemDiv3_012384 Cc1ccc(cc1)n2cc(nc2SCC(=O)NCCc3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C21 compound treatment 0.253 -0.004 -0.13 0.257 -0.00606 -0.22 -0.2447 -0.964 3036458 ChemDiv3_012385 COc1ccc(/C=N/N(C)C2=NCCN2)c(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C22 compound treatment 0.258 0.001 0.03 0.251 -0.0121 -0.44 -0.2884 -0.655 3121640 ChemDiv3_012386 FC(F)(F)c1cccc(OCCNC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C23 mock treatment 0.261 0.004 0.13 0.273 0.00994 0.36 0.3444 0.8995 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 C24 positive control 0.002 -0.255 -7.98 0.001 -0.262 -9.54 -12.3935 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D01 compound treatment 0.253 -0.004 -0.13 0.25 -0.0131 -0.48 -0.4249 -0.8639 3036460 ChemDiv3_012387 Cn1c(=O)c2nc(oc2c3ccccc13)c4ccccc4I 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D02 compound treatment 0.205 -0.052 -1.63 0.258 -0.00506 -0.18 -1.2817 -0.7822 3036503 ChemDiv3_012388 O=C(CC1N=C2N(C1=O)C(=Nc3ccccc23)SCC(=O)c4ccccc4)NCCc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D03 compound treatment 0.284 0.027 0.85 0.266 0.00294 0.11 0.6735 0.7903 3036504 ChemDiv3_012389 O=C(CCCC1=Nc2ccccc2S(=O)(=O)N1)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D04 compound treatment 0.235 -0.022 -0.69 0.249 -0.0141 -0.51 -0.8492 -0.9893 1076056 ChemDiv3_012390 CCCCn1c(=O)c2ccccc2[nH]c1=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D05 compound treatment 0.129 -0.128 -4.01 0.206 -0.0571 -2.08 -4.3034 -0.9532 3036506 ChemDiv3_012391 Cc1cccc(N2CCN(CC2)C(=O)CC3(CC4=Nc5ccccc5S(=O)(=O)N4)CCCC3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D06 compound treatment 0.194 -0.063 -1.97 0.25 -0.0131 -0.48 -1.7313 -0.8531 1698753 ChemDiv3_012392 Clc1ccc(cc1)C(=O)CSc2nc3ccccc3c(=O)n2CCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D07 compound treatment 0.18 -0.077 -2.41 0.264 9.38E-4 0.03 -1.6808 -0.697 3036508 ChemDiv3_012393 COC(=O)c1ccccc1n2c(N)c(C#N)c(N)c(C#N)c2=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D08 compound treatment 0.221 -0.036 -1.13 0.249 -0.0141 -0.51 -1.1592 -0.9362 1613927 ChemDiv3_012394 Clc1ccc(CSc2nc3ccccc3c(=O)n2Cc4cccs4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D09 compound treatment 0.187 -0.07 -2.19 0.267 0.00394 0.14 -1.4486 -0.6594 3121641 ChemDiv3_012395 COc1ccc(CCn2c(=O)c3sc4ccccc4c3[nH]c2=S)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D10 compound treatment 0.197 -0.06 -1.88 0.244 -0.0191 -0.69 -1.8193 -0.9083 1185287 ChemDiv3_012396 COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)Nc4ccccc4Cl)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D11 compound treatment 0.258 0.001 0.03 0.259 -0.00406 -0.15 -0.0825 -0.5453 3036510 ChemDiv3_012397 COc1ccc(CCNC(=O)CSc2nc3c4ccccc4sc3c(=O)n2CCO)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D12 compound treatment 0.216 -0.041 -1.28 0.227 -0.0361 -1.31 -1.8363 -0.9999 1434889 ChemDiv3_012398 COc1ccc(NC(=O)CCCn2c(=O)c3ccccc3[nH]c2=S)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D13 compound treatment 0.244 -0.013 -0.41 0.232 -0.0311 -1.13 -1.0876 -0.9048 3036513 ChemDiv3_012399 Cc1ccccc1Nc2sc(C(=O)c3ccccc3)c(N)c2C(=O)N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D14 compound treatment 0.248 -0.009 -0.28 0.248 -0.0151 -0.55 -0.5871 -0.9521 1547109 ChemDiv3_012400 O=C(CC#N)Nn1c(=O)c2ccccc2[nH]c1=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D15 compound treatment 0.251 -0.006 -0.19 0.264 9.38E-4 0.03 -0.1087 -0.5693 3121642 ChemDiv3_012401 COc1cccc2C3NC(=S)NC(C)(Oc12)C3C(=O)N(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D16 compound treatment 0.254 -0.003 -0.09 0.238 -0.0251 -0.91 -0.7117 -0.7758 1155487 ChemDiv3_012402 Fc1cccc(CSc2nc3ccccc3c(=O)n2CCC(=O)NCCc4ccccc4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D17 compound treatment 0.226 -0.031 -0.97 0.235 -0.0281 -1.02 -1.4089 -0.9997 3121643 ChemDiv3_012403 COc1ccccc1C(=O)C2C3CC(C)(NC2=O)Oc4ccc(Cl)cc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D18 compound treatment 0.267 0.01 0.31 0.259 -0.00406 -0.15 0.1168 0.3373 1421160 ChemDiv3_012404 CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)N4CCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D19 compound treatment 0.26 0.003 0.09 0.244 -0.0191 -0.69 -0.4244 -0.6059 3036517 ChemDiv3_012405 CCC(C)C1N=C2N(C1=O)C(=Nc3ccccc23)SCc4cc(=O)n5ccccc5n4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D20 compound treatment 0.261 0.004 0.13 0.261 -0.00206 -0.08 0.0355 0.2428 3121644 ChemDiv3_012406 Clc1ccc(cc1)C(=O)CSc2nc3ccccc3c(=O)n2C4CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D21 compound treatment 0.244 -0.013 -0.41 0.25 -0.0131 -0.48 -0.6242 -0.997 3121645 ChemDiv3_012407 O=C(CCC1N=C2N(C1=O)C(=S)Nc3ccccc23)N4CCN(CC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D22 compound treatment 0.257 0.0 0.0 0.255 -0.00806 -0.29 -0.2076 -0.7071 3036519 ChemDiv3_012408 CC1CCN(CC1)C(=O)CSc2nc3cc4OCOc4cc3c(=O)n2CCC5=CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D23 mock treatment 0.259 0.002 0.06 0.268 0.00494 0.18 0.1714 0.9004 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 D24 positive control 0.001 -0.256 -8.02 0.0 -0.263 -9.58 -12.4414 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E01 compound treatment 0.276 0.019 0.59 0.252 -0.0111 -0.4 0.1359 0.1891 3121646 ChemDiv3_012409 CC1Cc2cc(ccc2N1C(=O)C3CC3)S(=O)(=O)N(C)CC(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E02 compound treatment 0.211 -0.046 -1.44 0.258 -0.00506 -0.18 -1.1489 -0.7911 1660760 ChemDiv3_012410 CCOc1ncccc1C(=O)Nc2cccc(c2)C(=O)Nc3cccc(c3)S(=O)(=O)CCO 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E03 compound treatment 0.259 0.002 0.06 0.255 -0.00806 -0.29 -0.1633 -0.544 3121828 ChemDiv3_012411 COc1cccc(c1)n2c(SCC(=O)NC3CCCC3)nc4CCSc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E04 compound treatment 0.21 -0.047 -1.47 0.244 -0.0191 -0.69 -1.5315 -0.9412 3121829 ChemDiv3_012412 Cc1ccc(cc1)C2=N/C(=C/Nc3ccccc3)/C(=O)O2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E05 compound treatment 0.241 -0.016 -0.5 0.244 -0.0191 -0.69 -0.8451 -0.9872 3036522 ChemDiv3_012413 NC(=O)CSc1cn(CC(=O)N2CCOCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E06 compound treatment -0.009 -0.266 -8.33 -0.059 -0.322 -11.73 -14.1819 -0.986 3121830 ChemDiv3_012414 O=C(NCCc1ccccc1)c2ccc3nc(c4cccs4)c(nc3c2)c5cccs5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E07 compound treatment 0.253 -0.004 -0.13 0.202 -0.0611 -2.22 -1.6607 -0.7458 3036524 ChemDiv3_012415 CN(C(=O)CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c3ccccc13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E08 compound treatment 0.214 -0.043 -1.35 0.23 -0.0331 -1.2 -1.8034 -0.9984 3121831 ChemDiv3_012416 COc1ccc2o/c(=N\c3ccc(cc3)C(=O)O)/c(cc2c1)C(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E09 compound treatment 0.15 -0.107 -3.35 0.25 -0.0131 -0.48 -2.7055 -0.7995 3036578 ChemDiv3_012417 FC(F)(F)c1cccc(NC(=O)N2CCC(CN3CCc4ccccc4C3)CC2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E10 compound treatment 0.239 -0.018 -0.56 0.225 -0.0381 -1.39 -1.3785 -0.9214 3036580 ChemDiv3_012418 COc1ccc(NC(=O)CCn2c(=O)[nH]c3ccccc3c2=O)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E11 compound treatment 0.246 -0.011 -0.34 0.237 -0.0261 -0.95 -0.9146 -0.9059 3036582 ChemDiv3_012419 CN(C)CCN(C(=O)c1ccco1)c2nc3cc4OCOc4cc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E12 compound treatment 0.26 0.003 0.09 0.265 0.00194 0.07 0.1163 0.99 3036583 ChemDiv3_012420 CCCC(=O)c1cc2cc(Cl)ccc2oc1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E13 compound treatment 0.259 0.002 0.06 0.245 -0.0181 -0.66 -0.4208 -0.6369 3036585 ChemDiv3_012421 COc1ccc(NC(=O)c2cncc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E14 compound treatment 0.231 -0.026 -0.81 0.236 -0.0271 -0.99 -1.2725 -0.9955 1332200 ChemDiv3_012422 CC1CCC(CC1)NC(=O)CCC(=O)Nc2nc(cs2)c3cc4ccccc4oc3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E15 compound treatment 0.25 -0.007 -0.22 0.259 -0.00406 -0.15 -0.2596 -0.9817 3121832 ChemDiv3_012423 COc1ccc(Nc2nc(NCCN3CCOCC3)nc4n(C)ncc24)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E16 compound treatment 0.258 0.001 0.03 0.205 -0.0581 -2.11 -1.4728 -0.6966 3036587 ChemDiv3_012424 Cc1ccc(cc1)S(=O)(=O)c2nnn3c2[nH]c(=O)c4ccccc43 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E17 compound treatment 0.263 0.006 0.19 0.261 -0.00206 -0.08 0.0797 0.3941 1438027 ChemDiv3_012425 Cc1ccc(cc1)N2C(=O)c3ccccc3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E18 compound treatment 0.198 -0.059 -1.85 0.261 -0.00206 -0.08 -1.3595 -0.7352 3036589 ChemDiv3_012426 CC(C)(C)c1cn(c2ccc(F)cc2)c(=S)[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E19 compound treatment 0.25 -0.007 -0.22 0.24 -0.0231 -0.84 -0.7488 -0.8628 3121833 ChemDiv3_012427 Brc1ccc(/C=N/n2cnnc2SCc3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E20 compound treatment 0.261 0.004 0.13 0.261 -0.00206 -0.08 0.0355 0.2428 3121834 ChemDiv3_012428 COc1ccc(OC)c(c1)n2cc(nc2SC)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E21 compound treatment 0.255 -0.002 -0.06 0.221 -0.0421 -1.53 -1.1273 -0.7354 3036591 ChemDiv3_012429 CN(/N=C/c1ccncc1)C2=NCCN2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E22 compound treatment 0.257 0.0 0.0 0.189 -0.0741 -2.7 -1.9069 -0.7071 3121835 ChemDiv3_012430 Fc1cccc(CSc2nc3ccccc3c4nc5ccccc5n24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E23 mock treatment 0.256 -0.001 -0.03 0.27 0.00694 0.25 0.1565 0.6147 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 E24 positive control 0.003 -0.254 -7.95 0.001 -0.262 -9.54 -12.3714 -0.9959 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F01 compound treatment 0.266 0.009 0.28 0.255 -0.00806 -0.29 -0.0083 -0.0204 3121836 ChemDiv3_012431 COc1ccccc1NC(=O)c2sc3nc([nH]c(=O)c3c2C)c4cc5cccc(OC)c5oc4=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F02 compound treatment 0.174 -0.083 -2.6 0.257 -0.00606 -0.22 -1.9939 -0.7644 3036593 ChemDiv3_012432 Cc1cc(C)n(CCc2nc3c4ccccc4[nH]c(=S)n3n2)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F03 compound treatment 0.232 -0.025 -0.78 0.261 -0.00206 -0.08 -0.6067 -0.7714 3036595 ChemDiv3_012433 O=C(CCC1=Nc2ccccc2S(=O)(=O)N1)NC3CCCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F04 compound treatment 0.254 -0.003 -0.09 0.227 -0.0361 -1.31 -0.9949 -0.7558 1258951 ChemDiv3_012434 COC(=O)c1ccc2c(=O)n(CCC3=CCCCC3)c(SCc4ccc(Cl)cc4)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F05 compound treatment 0.25 -0.007 -0.22 0.23 -0.0331 -1.2 -1.0062 -0.8223 3121837 ChemDiv3_012435 Cc1cc(C)cc(NC(=O)CN2C=NS(=O)(=O)c3ccccc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F06 compound treatment 0.253 -0.004 -0.13 0.183 -0.0801 -2.92 -2.1499 -0.7368 1505938 ChemDiv3_012436 Fc1cccc(F)c1CSc2nc3ccccc3c(=O)n2Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F07 compound treatment 0.247 -0.01 -0.31 0.255 -0.00806 -0.29 -0.429 -0.9995 3121838 ChemDiv3_012437 CCOc1ccccc1n2c(N)c(C#N)c(N)c(C#N)c2=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F08 compound treatment 0.235 -0.022 -0.69 0.257 -0.00606 -0.22 -0.6432 -0.8892 1429743 ChemDiv3_012438 O=C(CSc1nc2ccccc2c3nc4ccccc4n13)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F09 compound treatment 0.242 -0.015 -0.47 0.243 -0.0201 -0.73 -0.8487 -0.9772 3121839 ChemDiv3_012439 NS(=O)(=O)c1ccc(CCn2c(=O)c3sc4ccccc4c3[nH]c2=S)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F10 compound treatment 0.24 -0.017 -0.53 0.228 -0.0351 -1.28 -1.2792 -0.9248 1534154 ChemDiv3_012440 O=c1n(C2CCCC2)c(=S)[nH]c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F11 compound treatment 0.256 -0.001 -0.03 0.248 -0.0151 -0.55 -0.41 -0.7463 3121840 ChemDiv3_012441 CCCCn1c(SCC(=O)NCc2ccccc2)nc3c4ccccc4sc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F12 compound treatment 0.248 -0.009 -0.28 0.258 -0.00506 -0.18 -0.3296 -0.9788 1166876 ChemDiv3_012442 O=C(CSc1nc2ccccc2c(=O)n1NC(=O)c3ccccc3)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F13 compound treatment 0.267 0.01 0.31 0.242 -0.0211 -0.77 -0.3209 -0.3873 3036601 ChemDiv3_012443 O/C(=C\1/C(=O)Nc2ccccc12)/C(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F14 compound treatment 0.246 -0.011 -0.34 0.249 -0.0141 -0.51 -0.6056 -0.9814 1501852 ChemDiv3_012444 O=C(CCn1c(SCC#N)nc2ccccc2c1=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F15 compound treatment 0.235 -0.022 -0.69 0.202 -0.0611 -2.22 -2.0593 -0.8847 3036644 ChemDiv3_012445 CCN1C(=S)NC2C(C(=O)Nc3ccc(Cl)cc3)C1(C)Oc4ccc(Br)cc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F16 compound treatment 0.22 -0.037 -1.16 0.241 -0.0221 -0.8 -1.3873 -0.984 1342889 ChemDiv3_012446 Fc1ccc(cc1)C(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F17 compound treatment 0.187 -0.07 -2.19 0.226 -0.0371 -1.35 -2.5042 -0.9729 1680152 ChemDiv3_012447 COc1ccc2oc(=O)c(cc2c1)c3nc(cs3)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F18 compound treatment 0.266 0.009 0.28 0.262 -0.00106 -0.04 0.1719 0.6044 1164499 ChemDiv3_012448 CCOC(=O)CSc1nc2ccc(Br)cc2c3nc4ccccc4n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F19 compound treatment 0.248 -0.009 -0.28 0.235 -0.0281 -1.02 -0.9218 -0.8697 3036647 ChemDiv3_012449 CC(C)C1N=C2N(C1=O)C(=Nc3ccccc23)SCC(=O)c4ccc(Br)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F20 compound treatment 0.251 -0.006 -0.19 0.225 -0.0381 -1.39 -1.1128 -0.7957 3036648 ChemDiv3_012450 Fc1cccc(CSc2nc3ccccc3c(=O)n2C4CC4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F21 compound treatment 0.245 -0.012 -0.38 0.178 -0.0851 -3.1 -2.4558 -0.7871 3121841 ChemDiv3_012451 O=C(CCC1N=C2N(C1=O)C(=S)Nc3ccccc23)NC4CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F22 compound treatment 0.219 -0.038 -1.19 0.228 -0.0351 -1.28 -1.7441 -0.9994 3121842 ChemDiv3_012452 Fc1ccccc1N2CCN(CC2)C(=O)CCCn3c(=O)c4cc5OCOc5cc4[nH]c3=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F23 mock treatment 0.178 -0.079 -2.47 0.267 0.00394 0.14 -1.6478 -0.665 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 F24 positive control -0.001 -0.258 -8.08 0.002 -0.261 -9.51 -12.4342 -0.9967 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G01 compound treatment 0.156 -0.101 -3.16 0.266 0.00294 0.11 -2.1607 -0.6828 3036650 ChemDiv3_012453 CC1Cc2cc(ccc2N1C(=O)C)S(=O)(=O)N(C)CC(=O)N(C)Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G02 compound treatment 0.194 -0.063 -1.97 0.269 0.00594 0.22 -1.2421 -0.6259 1923050 ChemDiv3_012454 O=C/1OC(=N\C1=C/c2ccccc2)C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G03 compound treatment 0.286 0.029 0.91 0.253 -0.0101 -0.37 0.383 0.3912 3121843 ChemDiv3_012455 CCN(CC)C(=O)Cn1cc(SCC(=O)N2CCCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G04 compound treatment 0.25 -0.007 -0.22 0.208 -0.0551 -2.0 -1.5727 -0.7798 3036653 ChemDiv3_012456 Cc1ccc(cc1C)N2C(SCC2=O)c3ccccc3C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G05 compound treatment 0.272 0.015 0.47 0.105 -0.158 -5.76 -3.7375 -0.6472 3121844 ChemDiv3_012457 O=C(CSc1cn(CC(=O)N2CCOCC2)c3ccccc13)NCc4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G06 compound treatment -0.021 -0.278 -8.71 -0.01 -0.273 -9.94 -13.186 -0.9978 3121845 ChemDiv3_012458 O=C(NCc1ccccc1)c2ccc3nc(c4cccs4)c(nc3c2)c5cccs5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G07 compound treatment 0.171 -0.086 -2.69 0.213 -0.0501 -1.82 -3.1932 -0.9819 3036656 ChemDiv3_012459 CCOC(=O)C1=C(CN2CCC(=CC2)c3ccccc3)NC(=O)NC1c4ccc(OC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G08 compound treatment 0.228 -0.029 -0.91 0.197 -0.0661 -2.41 -2.343 -0.9113 3121846 ChemDiv3_012460 COc1ccc(NC(=O)c/2cc3ccc(O)cc3o\c2=N/c4ccc(cc4)C(=O)O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G09 compound treatment 0.257 0.0 0.0 0.259 -0.00406 -0.15 -0.1046 -0.7071 3036658 ChemDiv3_012461 CN(C)CCN(C(=O)c1ccco1)c2nc3ccc(C)cc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G10 compound treatment 0.266 0.009 0.28 0.261 -0.00206 -0.08 0.1462 0.5012 3121847 ChemDiv3_012462 CCOc1cc2[nH]c(=O)n(CCC(=O)NC3CCCCC3C)c(=O)c2cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G11 compound treatment 0.259 0.002 0.06 0.177 -0.0861 -3.13 -2.1716 -0.6928 3036660 ChemDiv3_012463 COc1ccc2sc(nc2c1)N(CCN(C)C)C(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G12 compound treatment 0.261 0.004 0.13 0.229 -0.0341 -1.24 -0.7884 -0.6325 3121848 ChemDiv3_012464 CCc1ccc(/N=c/2\oc3c(C)ncc(CO)c3cc2C(=O)N)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G13 compound treatment 0.258 0.001 0.03 0.245 -0.0181 -0.66 -0.4429 -0.6727 3121849 ChemDiv3_012465 Cc1ccc(cc1)S(=O)(=O)Nc2cncc(c2)C(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G14 compound treatment 0.245 -0.012 -0.38 0.097 -0.166 -6.05 -4.5413 -0.7496 1158935 ChemDiv3_012466 CCc1ccc(Nc2nc(cs2)c3cc4ccccc4oc3=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G15 compound treatment 0.249 -0.008 -0.25 0.265 0.00194 0.07 -0.1273 -0.489 3121850 ChemDiv3_012467 COc1ccc(Nc2nc(nc3n(C)ncc23)N4CCN(CCO)CC4)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G16 compound treatment 0.131 -0.126 -3.95 0.239 -0.0241 -0.88 -3.4094 -0.8436 3036662 ChemDiv3_012468 Clc1ccc(cc1)c2nnn3c2[nH]c(=O)c4ccccc43 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G17 compound treatment 0.27 0.013 0.41 0.265 0.00194 0.07 0.3377 0.8175 1396293 ChemDiv3_012469 CC(C)(C)c1ccc(cc1)C(=O)N2CCC(CC2)C(=O)NN 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G18 compound treatment 0.219 -0.038 -1.19 0.216 -0.0471 -1.71 -2.0531 -0.9841 3036664 ChemDiv3_012470 Cc1ccc(c(C)c1)n2cc([nH]c2=S)c3ccc4OCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G19 compound treatment 0.258 0.001 0.03 0.239 -0.0241 -0.88 -0.5974 -0.6814 3122038 ChemDiv3_012471 CCOC(=O)c1c(C)c(C)sc1NC(=O)Nc2ccc(Cl)c(Cl)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G20 compound treatment 0.247 -0.01 -0.31 0.139 -0.124 -4.52 -3.4156 -0.7543 3122039 ChemDiv3_012472 Cc1ccc(NC(=O)CSc2nc(cn2c3cccc(Cl)c3)c4ccc5OCOc5c4)cc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G21 compound treatment 0.259 0.002 0.06 0.261 -0.00206 -0.08 -0.0088 -0.0902 3036666 ChemDiv3_012473 C(=N/n1cnnc1)\c2ccccn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G22 compound treatment 0.186 -0.071 -2.22 0.254 -0.00906 -0.33 -1.8054 -0.8033 3035632 ChemDiv3_012474 O=C(CSc1nc2ccccc2c3nc4ccccc4n13)NCc5ccco5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G23 mock treatment 0.228 -0.029 -0.91 0.278 0.0149 0.54 -0.2575 -0.2433 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 G24 positive control -0.003 -0.26 -8.14 0.003 -0.26 -9.47 -12.4527 -0.9972 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H01 compound treatment 0.165 -0.092 -2.88 0.257 -0.00606 -0.22 -2.1932 -0.7591 3035560 ChemDiv3_012475 COc1ccc(OCC(=O)Nn2c(=O)c3cccnc3[nH]c2=S)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H02 compound treatment 0.231 -0.026 -0.81 0.276 0.0129 0.47 -0.2426 -0.2579 3035562 ChemDiv3_012476 Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCc5ccc(C)cc5)n3n2)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H03 compound treatment 0.274 0.017 0.53 0.22 -0.0431 -1.57 -0.7323 -0.4422 3035563 ChemDiv3_012477 O=C(CCCC1=Nc2ccccc2S(=O)(=O)N1)N3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H04 compound treatment 0.258 0.001 0.03 0.151 -0.112 -4.08 -2.8631 -0.7017 1726645 ChemDiv3_012478 COC(=O)c1ccc2c(=O)n(CCC3=CCCCC3)c(SCC(=O)C(C)(C)C)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H05 compound treatment 0.229 -0.028 -0.88 0.194 -0.0691 -2.51 -2.3981 -0.9005 3035566 ChemDiv3_012479 Clc1ccc(cc1)N2C(=O)N(Cc3cc(=O)n4ccccc4n3)c5ccccc5S2(=O)=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H06 compound treatment 0.23 -0.027 -0.85 0.229 -0.0341 -1.24 -1.4748 -0.9826 1217521 ChemDiv3_012480 Cc1ccc(CSc2nc3ccccc3c(=O)n2CCc4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H07 compound treatment 0.255 -0.002 -0.06 0.245 -0.0181 -0.66 -0.5093 -0.771 3035568 ChemDiv3_012481 Nc1c(C#N)c(N)n(CC2CCCO2)c(=S)c1C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H08 compound treatment 0.265 0.008 0.25 0.254 -0.00906 -0.33 -0.0562 -0.1356 1739931 ChemDiv3_012482 COC(=O)c1ccc2c3nc4ccccc4n3c(SCc5ccccc5Cl)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H09 compound treatment 0.242 -0.015 -0.47 0.218 -0.0451 -1.64 -1.4923 -0.8744 3122040 ChemDiv3_012483 CCCCC(CC)Cn1c(=O)c2sc3ccccc3c2[nH]c1=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H10 compound treatment 0.234 -0.023 -0.72 0.16 -0.103 -3.75 -3.1628 -0.8277 1290113 ChemDiv3_012484 O=c1n(CC2COc3ccccc3O2)c(=S)[nH]c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H11 compound treatment 0.267 0.01 0.31 0.162 -0.101 -3.68 -2.3806 -0.6446 3122041 ChemDiv3_012485 CCCCn1c(SCC(=O)NC2CCCC2)nc3c4ccccc4sc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H12 compound treatment 0.258 0.001 0.03 0.22 -0.0431 -1.57 -1.0866 -0.6928 1516861 ChemDiv3_012486 O=C(Cc1ccccc1)Nn2c(SCC(=O)c3ccccc3)nc4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H13 compound treatment 0.224 -0.033 -1.03 0.103 -0.16 -5.83 -4.8518 -0.8197 3122042 ChemDiv3_012487 O/C(=C\1/C(=O)Nc2ccccc12)/C(=O)Nc3ccc4ccccc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H14 compound treatment 0.172 -0.085 -2.66 0.217 -0.0461 -1.68 -3.068 -0.9752 1425823 ChemDiv3_012488 COc1cccc(NC(=O)CCn2c(=O)c3ccccc3[nH]c2=S)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H15 compound treatment 0.124 -0.133 -4.16 0.252 -0.0111 -0.4 -3.2297 -0.7719 3035573 ChemDiv3_012489 CC1(CC2NC(=S)N1c3ccccc3)Oc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H16 compound treatment 0.272 0.015 0.47 0.24 -0.0231 -0.84 -0.2617 -0.2719 1579697 ChemDiv3_012490 CCOC(CCn1c(SCc2cc(=O)n3ccccc3n2)nc4ccccc4c1=O)OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H17 compound treatment 0.244 -0.013 -0.41 0.249 -0.0141 -0.51 -0.6499 -0.9935 1412676 ChemDiv3_012491 CC(=O)Oc1ccc2cc(c3nc(c(C)s3)c4ccccc4)c(=O)oc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H18 compound treatment 0.271 0.014 0.44 0.256 -0.00706 -0.26 0.1282 0.2521 3122043 ChemDiv3_012492 CCC(C)NC(=O)CSc1nc2ccc(Br)cc2c3nc4ccccc4n13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H19 compound treatment 0.26 0.003 0.09 0.114 -0.149 -5.43 -3.7715 -0.6948 3122044 ChemDiv3_012493 CC(C)C1N=C2N(C1=O)C(=Nc3ccccc23)SCc4ccccc4F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H20 compound treatment 0.239 -0.018 -0.56 0.247 -0.0161 -0.58 -0.8121 -0.9998 3035576 ChemDiv3_012494 CCN(CCCn1c(=O)c2cc3OCOc3cc2[nH]c1=S)c4cccc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H21 compound treatment 0.108 -0.149 -4.67 0.249 -0.0141 -0.51 -3.6612 -0.78 3122045 ChemDiv3_012495 O=C(CC1N=C2N(C1=O)C(=S)Nc3ccccc23)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H22 compound treatment 0.217 -0.04 -1.25 0.225 -0.0381 -1.39 -1.8657 -0.9987 3035579 ChemDiv3_012496 C=CCNC(=O)CCn1c(=O)c2cc3OCOc3cc2[nH]c1=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H23 mock treatment 0.267 0.01 0.31 0.262 -0.00106 -0.04 0.1941 0.6151 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 H24 positive control -0.001 -0.258 -8.08 0.002 -0.261 -9.51 -12.4342 -0.9967 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I01 compound treatment 0.175 -0.082 -2.57 0.224 -0.0391 -1.42 -2.8214 -0.9612 3122046 ChemDiv3_012497 Cc1ccc(NC(=O)CSc2nc3CCSc3c(=O)n2Cc4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I02 compound treatment 0.224 -0.033 -1.03 0.23 -0.0331 -1.2 -1.5819 -0.9971 3035581 ChemDiv3_012498 COc1ccc(cc1)C2=N/C(=C\c3ccco3)/C(=O)O2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I03 compound treatment 0.283 0.026 0.81 0.195 -0.0681 -2.48 -1.1767 -0.4511 3122047 ChemDiv3_012499 CCN(CC)C(=O)Cn1cc(SCC(=O)N)c2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I04 compound treatment 0.249 -0.008 -0.25 0.257 -0.00606 -0.22 -0.3332 -0.998 1325020 ChemDiv3_012500 COc1ccc(cc1)N2C(SCC2=O)c3cccc(OC)c3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I05 compound treatment 0.26 0.003 0.09 0.238 -0.0251 -0.91 -0.5789 -0.631 3035634 ChemDiv3_012501 CC1CCN(CC1)C(=O)Cn2cc(SCC(=O)N3CCc4ccccc34)c5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I06 compound treatment 0.195 -0.062 -1.94 0.217 -0.0461 -1.68 -2.5588 -0.9973 3035635 ChemDiv3_012502 CCC(C)NC(=O)c1ccc2nc(c3cccs3)c(nc2c1)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I07 compound treatment 0.255 -0.002 -0.06 0.266 0.00294 0.11 0.0313 0.2529 3035637 ChemDiv3_012503 Cc1cc([nH]n1)C(=O)N2CCN(Cc3ccccc3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I08 compound treatment 0.265 0.008 0.25 0.264 9.38E-4 0.03 0.2013 0.7961 3035638 ChemDiv3_012504 COc1ccc(CNC(=O)CCn2c(=O)[nH]c3ccccc3c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I09 compound treatment 0.243 -0.014 -0.44 0.214 -0.0491 -1.79 -1.5732 -0.8553 3122048 ChemDiv3_012505 COc1ccc2nc(sc2c1)N(CCN(C)C)C(=O)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I10 compound treatment 0.265 0.008 0.25 0.211 -0.0521 -1.9 -1.1633 -0.6084 3122049 ChemDiv3_012506 CC1CCCC(NC(=O)C2CCC(Cn3c(=O)[nH]c4ccccc4c3=O)CC2)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I11 compound treatment 0.259 0.002 0.06 0.242 -0.0211 -0.77 -0.498 -0.6472 3035641 ChemDiv3_012507 COc1ccc2sc(nc2c1)N(CCN(C)C)C(=O)Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I12 compound treatment 0.251 -0.006 -0.19 0.197 -0.0661 -2.41 -1.8338 -0.76 3122050 ChemDiv3_012508 Cc1ncc(CO)c2cc(C(=O)Nc3ccccc3)/c(=N/c4ccccc4)/oc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I13 compound treatment 0.258 0.001 0.03 0.238 -0.0251 -0.91 -0.6231 -0.6824 3035643 ChemDiv3_012509 COc1ccc(cc1)S(=O)(=O)Nc2cncc(c2)C(=O)Nc3ccc(cc3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I14 compound treatment 0.168 -0.089 -2.79 0.249 -0.0141 -0.51 -2.3327 -0.8232 3122051 ChemDiv3_012510 CC(=O)N(c1nc(cs1)c2cc3ccccc3oc2=O)c4cccc(C)c4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I15 compound treatment 0.231 -0.026 -0.81 0.238 -0.0251 -0.91 -1.221 -0.9984 3035645 ChemDiv3_012511 COc1ccccc1N2CCN(CC2)c3nc(Nc4ccc(C)cc4)c5cnn(C)c5n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I16 compound treatment 0.263 0.006 0.19 0.233 -0.0301 -1.09 -0.6412 -0.5773 3122052 ChemDiv3_012512 FC(F)(F)c1cccc(c1)c2nnn3c2[nH]c(=O)c4ccccc43 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I17 compound treatment 0.216 -0.041 -1.28 0.221 -0.0421 -1.53 -1.9908 -0.9962 3035648 ChemDiv3_012513 Oc1c(Br)cc(Br)cc1/C=N/N2C(=O)CSC2=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I18 compound treatment 0.231 -0.026 -0.81 0.173 -0.0901 -3.28 -2.8945 -0.8567 3122053 ChemDiv3_012514 Fc1ccc(cc1)n2cc([nH]c2=S)c3ccc4OCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I19 compound treatment 0.261 0.004 0.13 0.248 -0.0151 -0.55 -0.2992 -0.5319 3122054 ChemDiv3_012515 C1COCCOc2cc(/N=C\c3c[nH]c4ccccc34)ccc2OCCO1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I20 compound treatment 0.223 -0.034 -1.06 0.268 0.00494 0.18 -0.6257 -0.5795 3035650 ChemDiv3_012516 CC(C)(C)C1=Nn2c(nnc2SC1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I21 compound treatment 0.19 -0.067 -2.1 0.24 -0.0231 -0.84 -2.0773 -0.9192 3122055 ChemDiv3_012517 CN(/N=C/c1ccc(C)o1)C2=NCCN2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I22 compound treatment 0.242 -0.015 -0.47 0.255 -0.00806 -0.29 -0.5397 -0.9744 3035652 ChemDiv3_012518 O=C(CSc1nc2ccccc2c3nc4ccccc4n13)NCCc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I23 mock treatment 0.261 0.004 0.13 0.222 -0.0411 -1.5 -0.9687 -0.6456 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 I24 positive control 0.0 -0.257 -8.05 0.001 -0.262 -9.54 -12.4378 -0.9964 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J01 compound treatment 0.237 -0.02 -0.63 0.229 -0.0341 -1.24 -1.3198 -0.9499 3122056 ChemDiv3_012519 C=CCNC(=O)Cn1c(=O)c2cccnc2[nH]c1=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J02 compound treatment 0.21 -0.047 -1.47 0.182 -0.0811 -2.95 -3.1278 -0.9483 3122057 ChemDiv3_012520 Cc1nc2c3ccccc3nc(SCc4cc(F)cc5COCOc45)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J03 compound treatment 0.277 0.02 0.63 0.262 -0.00106 -0.04 0.4155 0.6622 3035654 ChemDiv3_012521 CC(CC(=O)O)CC1=Nc2ccccc2S(=O)(=O)N1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J04 compound treatment 0.244 -0.013 -0.41 0.246 -0.0171 -0.62 -0.7272 -0.979 1191560 ChemDiv3_012522 CC1CCCC(C1C)n2c(=O)c3ccccc3[nH]c2=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J05 compound treatment 0.202 -0.055 -1.72 0.234 -0.0291 -1.06 -1.9661 -0.9726 3122058 ChemDiv3_012523 Clc1ccc(cc1)N2C(=O)N(CC(=O)N3CCCc4ccccc34)c5ccccc5S2(=O)=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J06 compound treatment 0.255 -0.002 -0.06 0.255 -0.00806 -0.29 -0.2519 -0.8391 1311026 ChemDiv3_012524 Cc1ccc(CSc2nc3ccccc3c(=O)n2Cc4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J07 compound treatment 0.229 -0.028 -0.88 0.238 -0.0251 -0.91 -1.2653 -0.9998 3035657 ChemDiv3_012525 CSc1nc2c3ccccc3sc2c(=O)n1c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J08 compound treatment 0.261 0.004 0.13 0.196 -0.0671 -2.44 -1.6381 -0.67 1488534 ChemDiv3_012526 CC1CCCCC1NC(=O)c2ccc3c(=O)n(CCCN4CCCC4=O)c(=S)[nH]c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J09 compound treatment 0.208 -0.049 -1.53 0.183 -0.0801 -2.92 -3.1463 -0.9551 3122059 ChemDiv3_012527 Fc1ccccc1N2CCN(CCCn3c(=O)c4sc5ccccc5c4[nH]c3=S)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J10 compound treatment 0.251 -0.006 -0.19 0.248 -0.0151 -0.55 -0.5207 -0.8981 1733498 ChemDiv3_012528 CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J11 compound treatment 0.241 -0.016 -0.5 0.209 -0.0541 -1.97 -1.7462 -0.8597 3035717 ChemDiv3_012529 O=c1n(C2CCCCC2)c(SCC#N)nc3c4ccccc4sc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J12 compound treatment 0.26 0.003 0.09 0.251 -0.0121 -0.44 -0.2441 -0.5436 3035719 ChemDiv3_012530 O=c1n(CCn2c(SCC#N)nc3ccccc3c2=O)c(SCC#N)nc4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J13 compound treatment 0.189 -0.068 -2.13 0.249 -0.0141 -0.51 -1.8677 -0.8528 3443559 ChemDiv3_012531 CCOC(=O)C1C2NC(=S)N(c3ccccc3)C1(C)Oc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J14 compound treatment 0.246 -0.011 -0.34 0.253 -0.0101 -0.37 -0.5026 -0.9995 1675251 ChemDiv3_012532 O=C(NCC1CCCO1)c2ccc(Cn3c(=O)c4ccccc4[nH]c3=S)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J15 compound treatment 0.216 -0.041 -1.28 0.244 -0.0191 -0.69 -1.3986 -0.9583 3035721 ChemDiv3_012533 COc1ccc(CCN2C(=S)NC3CC2(C)Oc4c(OC)cc(Br)cc34)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J16 compound treatment 0.247 -0.01 -0.31 0.238 -0.0251 -0.91 -0.8667 -0.8983 1729416 ChemDiv3_012534 CCOC(=O)N1CCC(CC1)n2c(SCC(=O)Nc3ccc(C)cc3)nc4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J17 compound treatment 0.123 -0.134 -4.2 0.123 -0.14 -5.1 -6.5732 -0.9953 1733506 ChemDiv3_012535 CC(=O)Oc1ccc2cc(c3nc-4c(CCc5ccccc45)s3)c(=O)oc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J18 compound treatment 0.271 0.014 0.44 0.256 -0.00706 -0.26 0.1282 0.2521 1577061 ChemDiv3_012536 CCC(Sc1nc2ccc(Br)cc2c3nc4ccccc4n13)C(=O)NCC5CCCO5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J19 compound treatment 0.229 -0.028 -0.88 0.249 -0.0141 -0.51 -0.982 -0.9672 3122243 ChemDiv3_012537 COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C4=NC(C(C)C)C(=O)N42)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J20 compound treatment 0.19 -0.067 -2.1 0.227 -0.0361 -1.31 -2.412 -0.9745 3035725 ChemDiv3_012538 Clc1ccccc1CCn2c(=O)c3cc4OCOc4cc3[nH]c2=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J21 compound treatment 0.242 -0.015 -0.47 0.257 -0.00606 -0.22 -0.4882 -0.9407 3122244 ChemDiv3_012539 CC(C)NC(=O)CC1N=C2N(C1=O)C(=S)Nc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J22 compound treatment 0.255 -0.002 -0.06 0.249 -0.0141 -0.51 -0.4063 -0.7877 3122245 ChemDiv3_012540 CCOC(=O)N1CCN(CC1)C(=O)CCn2c(=O)c3cc4OCOc4cc3[nH]c2=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J23 mock treatment 0.256 -0.001 -0.03 0.259 -0.00406 -0.15 -0.1267 -0.8382 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 J24 positive control 0.0 -0.257 -8.05 -0.001 -0.264 -9.61 -12.4893 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K01 compound treatment 0.276 0.019 0.59 0.214 -0.0491 -1.79 -0.8425 -0.4474 3035727 ChemDiv3_012541 O=C(CSc1nc2CCSc2c(=O)n1Cc3ccccc3)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K02 compound treatment 0.19 -0.067 -2.1 0.204 -0.0591 -2.15 -3.0042 -0.9999 3122246 ChemDiv3_012542 COc1ccc(/C=C/2\N=C(\OC2=O)/C=C/c3ccc(C)cc3)cc1OC(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K03 compound treatment 0.28 0.023 0.72 0.268 0.00494 0.18 0.6364 0.8573 3035729 ChemDiv3_012543 CCN(CC)C(=O)Cn1cc(SCc2ccccc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K04 compound treatment 0.254 -0.003 -0.09 0.266 0.00294 0.11 0.0092 0.0647 1694239 ChemDiv3_012544 Cc1onc(c1C(=O)NCC2(CC3CC4CC(C3)C2)C4)c5ccccc5Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K05 compound treatment 0.238 -0.019 -0.59 0.258 -0.00506 -0.18 -0.551 -0.8847 3122247 ChemDiv3_012545 CNC(=O)CSc1cn(CC(=O)N2CCC(C)CC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K06 compound treatment 0.108 -0.149 -4.67 0.083 -0.18 -6.56 -7.9352 -0.9861 3035731 ChemDiv3_012546 CC(C)CCNC(=O)c1ccc2nc(c3cccs3)c(nc2c1)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K07 compound treatment 0.262 0.005 0.16 0.262 -0.00106 -0.04 0.0834 0.5168 3122248 ChemDiv3_012547 Fc1ccc(cc1)c2cc([nH]n2)C(=O)N3CCN(CC3)c4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K08 compound treatment 0.276 0.019 0.59 0.166 -0.0971 -3.53 -2.0784 -0.5799 3035733 ChemDiv3_012548 O=C(CCn1c(=O)[nH]c2ccccc2c1=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K09 compound treatment 0.253 -0.004 -0.13 0.252 -0.0111 -0.4 -0.3734 -0.8852 3122249 ChemDiv3_012549 CN(C)CCN(C(=O)c1ccc(Br)cc1)c2nc3ccc(Cl)cc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K10 compound treatment 0.261 0.004 0.13 0.25 -0.0131 -0.48 -0.2477 -0.5037 3122250 ChemDiv3_012550 CC(C)CCNC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K11 compound treatment 0.257 0.0 0.0 0.199 -0.0641 -2.33 -1.6494 -0.7071 3035735 ChemDiv3_012551 CN(C)CCN(C(=O)C)c1nc2cc(C)cc(C)c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K12 compound treatment 0.191 -0.066 -2.07 0.271 0.00794 0.29 -1.257 -0.6024 3122251 ChemDiv3_012552 Cc1ncc(CO)c2cc(c3nnc(Nc4cc(ccc4Cl)C(F)(F)F)s3)c(=O)oc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K13 compound treatment 0.196 -0.061 -1.91 0.251 -0.0121 -0.44 -1.6612 -0.8476 3035787 ChemDiv3_012553 COc1ccc(cc1)S(=O)(=O)Nc2cncc(c2)C(=O)NCc3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K14 compound treatment 0.264 0.007 0.22 0.259 -0.00406 -0.15 0.0504 0.1906 3035789 ChemDiv3_012554 CCOC(=O)c1ccc(cc1)N(C(=O)C)c2nc(cs2)c3cc4cccc(OCC)c4oc3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K15 compound treatment 0.26 0.003 0.09 0.277 0.0139 0.51 0.4253 0.824 3035791 ChemDiv3_012555 COc1ccc(cc1OC)C(CC(=O)NCc2ccc(C)cc2)N3Cc4ccccc4C3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K16 compound treatment 0.27 0.013 0.41 0.25 -0.0131 -0.48 -0.0485 -0.0774 3035793 ChemDiv3_012556 COc1ccc(CCNC(=O)c2nnn(c2N)c3cccc(C)c3)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K17 compound treatment 0.248 -0.009 -0.28 0.202 -0.0611 -2.22 -1.7714 -0.7904 3035794 ChemDiv3_012557 COc1cccc(/C=N/N2C(=O)CSC2=S)c1O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K18 compound treatment 0.256 -0.001 -0.03 0.255 -0.00806 -0.29 -0.2297 -0.7781 3035796 ChemDiv3_012558 COc1cccc2cc(c3cn(c4ccc(F)c(F)c4)c(=S)[nH]3)c(=O)oc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K19 compound treatment 0.239 -0.018 -0.56 0.252 -0.0111 -0.4 -0.6834 -0.9864 3122252 ChemDiv3_012559 Clc1ccc(/C=N\c2ccc3OCCOCCOCCOc3c2)c(Cl)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K20 compound treatment 0.185 -0.072 -2.25 0.266 0.00294 0.11 -1.5186 -0.6728 3035798 ChemDiv3_012560 Brc1ccc(cc1)C2=Nn3c(SC2)nc4ccccc4c3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K21 compound treatment 0.228 -0.029 -0.91 0.226 -0.0371 -1.35 -1.5964 -0.9814 3122253 ChemDiv3_012561 Cc1ccc(cc1)C2=N/C(=C\c3ccco3)/C(=O)O2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K22 compound treatment 0.263 0.006 0.19 0.262 -0.00106 -0.04 0.1055 0.55 3035800 ChemDiv3_012562 CCN(C(=O)CSc1nc2ccccc2c3nc4ccccc4n13)c5cccc(C)c5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K23 mock treatment 0.26 0.003 0.09 0.236 -0.0271 -0.99 -0.6303 -0.6368 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 K24 positive control 0.001 -0.256 -8.02 0.0 -0.263 -9.58 -12.4414 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L01 compound treatment 0.253 -0.004 -0.13 0.179 -0.0841 -3.06 -2.2529 -0.7354 3122254 ChemDiv3_012563 COC(=O)c1cccnc1NC(=S)NC(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L02 compound treatment 0.215 -0.042 -1.32 0.265 0.00194 0.07 -0.8801 -0.6682 3122255 ChemDiv3_012564 CCC(Sc1nc2ccccc2c3nc(C)nn13)C(=O)Nc4cc(OC)ccc4OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L03 compound treatment 0.282 0.025 0.78 0.267 0.00394 0.14 0.6549 0.8229 3035802 ChemDiv3_012565 OC(=O)CC1(CC2=Nc3ccccc3S(=O)(=O)N2)CCCC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L04 compound treatment 0.194 -0.063 -1.97 0.244 -0.0191 -0.69 -1.8858 -0.9017 1540848 ChemDiv3_012566 CSc1nc2ccccc2c(=O)n1C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L05 compound treatment 0.242 -0.015 -0.47 0.232 -0.0311 -1.13 -1.1319 -0.9242 3122256 ChemDiv3_012567 Cc1ccc(cc1Cl)N2C(=O)N(CC(=O)Nc3ccccc3)c4ccccc4S2(=O)=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L06 compound treatment 0.265 0.008 0.25 0.235 -0.0281 -1.02 -0.5454 -0.5184 1685213 ChemDiv3_012568 Brc1ccccc1OCC(=O)Nn2c(=O)c3ccccc3[nH]c2=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L07 compound treatment 0.255 -0.002 -0.06 0.222 -0.0411 -1.5 -1.1015 -0.7361 3122257 ChemDiv3_012569 O=C(CSc1nc2c3ccccc3sc2c(=O)n1c4ccccc4)N5CCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L08 compound treatment 0.252 -0.005 -0.16 0.222 -0.0411 -1.5 -1.1679 -0.7769 3035806 ChemDiv3_012570 O=C(NCCCN1CCOCC1)c2ccc3c(=O)n(CCCN4CCCC4=O)c(=S)[nH]c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L09 compound treatment 0.251 -0.006 -0.19 0.257 -0.00606 -0.22 -0.2889 -0.9968 3122258 ChemDiv3_012571 CCN(CC)CCn1c(SCC(=O)Nc2cccc(OC)c2)nc3c4ccccc4sc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L10 compound treatment 0.203 -0.054 -1.69 0.153 -0.11 -4.01 -4.0294 -0.9264 1627035 ChemDiv3_012572 Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC4COc5ccccc5O4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L11 compound treatment 0.224 -0.033 -1.03 0.253 -0.0101 -0.37 -0.9898 -0.9028 3035808 ChemDiv3_012573 Cc1ccc(NC(=O)CSc2nc3c4ccccc4sc3c(=O)n2CC5CCCO5)cc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L12 compound treatment 0.189 -0.068 -2.13 0.267 0.00394 0.14 -1.4043 -0.658 1362140 ChemDiv3_012574 CCOC(Cn1c(SCC#N)nc2ccccc2c1=O)OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L13 compound treatment 0.263 0.006 0.19 0.254 -0.00906 -0.33 -0.1005 -0.2646 3122259 ChemDiv3_012575 CCOc1cccc2C3NC(=S)N(CCOC)C(C)(Oc12)C3C(=O)Nc4ccc(OC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L14 compound treatment 0.237 -0.02 -0.63 0.245 -0.0181 -0.66 -0.9079 -0.9997 1500074 ChemDiv3_012576 O=C(NC1CCCCC1)c2ccc(Cn3c(=O)c4ccccc4[nH]c3=S)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L15 compound treatment 0.215 -0.042 -1.32 0.234 -0.0291 -1.06 -1.6782 -0.9942 3122260 ChemDiv3_012577 CC1(CC2C(C(=O)c3ccccc3)C(=O)N1)Oc4c(Br)cc(Br)cc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L16 compound treatment 0.247 -0.01 -0.31 0.184 -0.0791 -2.88 -2.257 -0.7794 1425362 ChemDiv3_012578 COc1ccc(CCNC(=O)CCn2c(SCC#N)nc3ccccc3c2=O)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L17 compound treatment 0.261 0.004 0.13 0.245 -0.0181 -0.66 -0.3765 -0.5623 3036527 ChemDiv3_012579 CCN(CC)C(=O)CSC1=Nc2ccccc2C3=NC(Cc4c[nH]c5ccccc45)C(=O)N31 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L18 compound treatment 0.207 -0.05 -1.57 0.247 -0.0161 -0.58 -1.5207 -0.9098 1179823 ChemDiv3_012580 CN(Cc1ccccc1)C(=O)CSc2nc3ccc(Br)cc3c4nc5ccccc5n24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L19 compound treatment 0.203 -0.054 -1.69 0.232 -0.0311 -1.13 -1.9954 -0.9809 3036529 ChemDiv3_012581 CCc1ccc(NC(=O)CSC2=Nc3ccccc3C4=NC(C(C)C)C(=O)N42)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L20 compound treatment 0.224 -0.033 -1.03 0.269 0.00594 0.22 -0.5778 -0.5473 3036532 ChemDiv3_012582 OC(=O)CCCn1c(=O)c2cc3OCOc3cc2[nH]c1=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L21 compound treatment 0.24 -0.017 -0.53 0.246 -0.0171 -0.62 -0.8157 -0.997 3036534 ChemDiv3_012583 O=C(CCC1N=C2N(C1=O)C(=Nc3ccccc23)SCC#N)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L22 compound treatment 0.25 -0.007 -0.22 0.251 -0.0121 -0.44 -0.4656 -0.9484 3036535 ChemDiv3_012584 O=C(CCn1c(=O)c2cc3OCOc3cc2[nH]c1=S)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L23 mock treatment 0.261 0.004 0.13 0.231 -0.0321 -1.17 -0.7369 -0.6276 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 L24 positive control 0.0 -0.257 -8.05 -0.001 -0.264 -9.61 -12.4893 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M01 compound treatment 0.239 -0.018 -0.56 0.208 -0.0551 -2.0 -1.8162 -0.8721 3122261 ChemDiv3_012585 Cc1ccc(NC(=O)CSc2nc3CCSc3c(=O)n2CCc4ccccc4)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M02 compound treatment 0.22 -0.037 -1.16 0.23 -0.0331 -1.2 -1.6705 -0.9998 3036538 ChemDiv3_012586 Clc1ccc(cc1)C2=N/C(=C\c3ccccc3)/C(=O)O2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M03 compound treatment 0.282 0.025 0.78 0.275 0.0119 0.43 0.8609 0.9615 3122262 ChemDiv3_012587 CCN(CC)C(=O)Cn1cc(SCC(=O)N(C(C)C)C(C)C)c2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M04 compound treatment 0.141 -0.116 -3.63 0.248 -0.0151 -0.55 -2.9563 -0.8048 3036541 ChemDiv3_012588 Nc1ccc(Br)cc1c2nc3ccccc3[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M05 compound treatment 0.266 0.009 0.28 0.25 -0.0131 -0.48 -0.137 -0.2479 3122263 ChemDiv3_012589 CCN(CC)C(=O)Cn1cc(c2ccccc12)S(=O)(=O)CC(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M06 compound treatment 0.242 -0.015 -0.47 0.231 -0.0321 -1.17 -1.1576 -0.9199 3036544 ChemDiv3_012590 O=C(NCc1cccnc1)c2ccc3nc(c4ccco4)c(nc3c2)c5ccco5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M07 compound treatment 0.258 0.001 0.03 0.174 -0.0891 -3.24 -2.2709 -0.7002 3122457 ChemDiv3_012591 Clc1ccc(cc1)c2cc([nH]n2)C(=O)N3CCN(CC3)C(=O)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M08 compound treatment 0.267 0.01 0.31 0.287 0.0239 0.87 0.8377 0.9045 3036547 ChemDiv3_012592 O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M09 compound treatment 0.243 -0.014 -0.44 0.245 -0.0181 -0.66 -0.775 -0.9806 3036603 ChemDiv3_012593 CN(C)CCN(C(=O)C1CCCCC1)c2nc3ccc(Br)cc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M10 compound treatment 0.245 -0.012 -0.38 0.14 -0.123 -4.48 -3.4342 -0.7637 3036605 ChemDiv3_012594 CC1CCCCC1NC(=O)c2ccc3c(=O)n(Cc4ccc5OCOc5c4)c(=O)[nH]c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M11 compound treatment 0.177 -0.08 -2.51 0.245 -0.0181 -0.66 -2.2364 -0.8635 3036607 ChemDiv3_012595 CN(C)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c3nc4c(F)cc(F)cc4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M12 compound treatment 0.217 -0.04 -1.25 0.261 -0.00206 -0.08 -0.9388 -0.7482 3036609 ChemDiv3_012596 Cc1ncc(CO)c2cc(C(=O)Nc3ccc(I)cc3)c(=O)oc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M13 compound treatment 0.266 0.009 0.28 0.245 -0.0181 -0.66 -0.2658 -0.3714 3036611 ChemDiv3_012597 COc1ccc(cc1)S(=O)(=O)Nc2cncc(c2)C(=O)N3CCN(CC3)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M14 compound treatment 0.252 -0.005 -0.16 0.248 -0.0151 -0.55 -0.4985 -0.874 3036613 ChemDiv3_012598 CC(=O)N(c1nc(cs1)c2cc3ccccc3oc2=O)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M15 compound treatment 0.263 0.006 0.19 0.27 0.00694 0.25 0.3115 0.9894 3122458 ChemDiv3_012599 CCOC(=O)c1sc2ncn(/N=C/c3ccc4OCCOc4c3)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M16 compound treatment 0.254 -0.003 -0.09 0.141 -0.122 -4.44 -3.2091 -0.7219 3036615 ChemDiv3_012600 Cc1cccc(NC(=O)c2nnn(c2N)c3cccc(c3)C(F)(F)F)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M17 compound treatment 0.245 -0.012 -0.38 0.238 -0.0251 -0.91 -0.911 -0.9231 3122459 ChemDiv3_012601 Cc1c(/N=C/c2cc(Br)cc(Br)c2O)cccc1C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M18 compound treatment 0.243 -0.014 -0.44 0.258 -0.00506 -0.18 -0.4403 -0.9259 3036617 ChemDiv3_012602 Cc1cccc(c1)n2cc([nH]c2=S)c3cc4cc(Cl)ccc4oc3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M19 compound treatment 0.189 -0.068 -2.13 0.246 -0.0171 -0.62 -1.945 -0.8769 3122460 ChemDiv3_012603 OC(=O)c1cc(/C=N\c2ccc3OCCOCCOCCOc3c2)ccc1O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M20 compound treatment 0.262 0.005 0.16 0.272 0.00894 0.33 0.3408 0.9438 3122461 ChemDiv3_012604 O=C(NCCc1ccccc1)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M21 compound treatment 0.233 -0.024 -0.75 0.233 -0.0301 -1.09 -1.3054 -0.9832 3036619 ChemDiv3_012605 Fc1ccccc1C2=N/C(=C\c3cccc(c3)C(F)(F)F)/C(=O)O2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M22 compound treatment 0.264 0.007 0.22 0.195 -0.0681 -2.48 -1.5974 -0.6421 3122462 ChemDiv3_012606 CC1CC(C)CN(C1)C(=O)CSc2nc3ccccc3c4nc5ccccc5n24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M23 mock treatment 0.262 0.005 0.16 0.283 0.0199 0.73 0.624 0.8403 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 M24 positive control -0.125 -0.382 -11.96 0.003 -0.26 -9.47 -15.1541 -0.9933 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N01 compound treatment 0.283 0.026 0.81 0.264 9.38E-4 0.03 0.5998 0.7361 3036622 ChemDiv3_012607 Cc1ccc(C)c(Cn2c(C)nc3n(c4ccccc4)c(=S)sc3c2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N02 compound treatment 0.216 -0.041 -1.28 0.26 -0.00306 -0.11 -0.9867 -0.7656 3122463 ChemDiv3_012608 Cc1nc2c3ccccc3nc(SCc4cccc(c4)C(F)(F)F)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N03 compound treatment 0.243 -0.014 -0.44 0.269 0.00594 0.22 -0.1571 -0.3214 3122464 ChemDiv3_012609 CC(CC(=O)N1CCc2ccccc2C1)CC3=Nc4ccccc4S(=O)(=O)N3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N04 compound treatment 0.221 -0.036 -1.13 0.249 -0.0141 -0.51 -1.1592 -0.9362 1247070 ChemDiv3_012610 Fc1ccccc1CSc2nc3ccccc3c(=O)n2CCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N05 compound treatment 0.24 -0.017 -0.53 0.229 -0.0341 -1.24 -1.2534 -0.9287 3122465 ChemDiv3_012611 CCN(C(=O)CN1C(=O)N(c2ccc(C)c(Cl)c2)S(=O)(=O)c3ccccc13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N06 compound treatment 0.255 -0.002 -0.06 0.245 -0.0181 -0.66 -0.5093 -0.771 3036627 ChemDiv3_012612 Clc1ccc(CNC(=O)c2ccc3c4nc5ccccc5n4c(=S)[nH]c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N07 compound treatment 0.258 0.001 0.03 0.191 -0.0721 -2.62 -1.8332 -0.6986 3035583 ChemDiv3_012613 NC(=O)CSc1nc2c3ccccc3sc2c(=O)n1c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N08 compound treatment 0.252 -0.005 -0.16 0.25 -0.0131 -0.48 -0.447 -0.8927 1730072 ChemDiv3_012614 CC(C)NC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N09 compound treatment 0.255 -0.002 -0.06 0.226 -0.0371 -1.35 -0.9985 -0.7391 3035585 ChemDiv3_012615 Cc1cc(NC(=O)CSc2nc3c4ccccc4sc3c(=O)n2CCc5ccccc5)n[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N10 compound treatment 0.266 0.009 0.28 0.247 -0.0161 -0.58 -0.2143 -0.3301 1416226 ChemDiv3_012616 Clc1ccc(CSc2nc3ccccc3c(=O)n2CC4COc5ccccc5O4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N11 compound treatment 0.201 -0.056 -1.75 0.254 -0.00906 -0.33 -1.4733 -0.8257 3035588 ChemDiv3_012617 O=C(CSc1nc2c3ccccc3sc2c(=O)n1CC4CCCO4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N12 compound treatment 0.245 -0.012 -0.38 0.25 -0.0131 -0.48 -0.602 -0.9932 1410674 ChemDiv3_012618 CCOC(Cn1c(SCc2c(F)cccc2Cl)nc3ccccc3c1=O)OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N13 compound treatment 0.245 -0.012 -0.38 0.244 -0.0191 -0.69 -0.7565 -0.9585 3122466 ChemDiv3_012619 COc1cccc2C3NC(=S)N(c4ccc(F)cc4)C(C)(Oc12)C3C(=O)Nc5ccc(C)cc5C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N14 compound treatment 0.257 0.0 0.0 0.257 -0.00606 -0.22 -0.1561 -0.7071 1265476 ChemDiv3_012620 CCOC(=O)N1CCC(CC1)n2c(SCC(=O)NC(C)CC)nc3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N15 compound treatment 0.255 -0.002 -0.06 0.234 -0.0291 -1.06 -0.7926 -0.7476 3035592 ChemDiv3_012621 COc1ccc(/C=C/C(=C/2\C3C4CCCC4(Oc5ccccc35)N(C)C2=O)/O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N16 compound treatment 0.235 -0.022 -0.69 0.219 -0.0441 -1.6 -1.6216 -0.9287 1632146 ChemDiv3_012622 Brc1ccc2[nH]c(=S)n(Cc3ccc(cc3)C(=O)NCc4ccco4)c(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N17 compound treatment 0.18 -0.077 -2.41 0.233 -0.0301 -1.09 -2.479 -0.9362 3122467 ChemDiv3_012623 Fc1ccc(cc1)C(=O)CSC2=Nc3ccccc3C4=NC(Cc5ccccc5)C(=O)N42 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N18 compound treatment 0.267 0.01 0.31 0.261 -0.00206 -0.08 0.1683 0.5227 1249888 ChemDiv3_012624 CCOC(CCn1c(=O)c2ccc(cc2[nH]c1=S)C(=O)OC)OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N19 compound treatment 0.205 -0.052 -1.63 0.249 -0.0141 -0.51 -1.5135 -0.8867 3122468 ChemDiv3_012625 COc1cccc(NC(=O)CSC2=Nc3ccccc3C4=NC(C(C)C)C(=O)N42)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N20 compound treatment 0.268 0.011 0.34 0.276 0.0129 0.47 0.5767 0.9882 3035596 ChemDiv3_012626 CCC(Sc1nc2cc3OCOc3cc2c(=O)n1Cc4ccco4)C(=O)Nc5ccccc5OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N21 compound treatment 0.249 -0.008 -0.25 0.249 -0.0141 -0.51 -0.5392 -0.9459 3122469 ChemDiv3_012627 O=C(CCC1N=C2N(C1=O)C(=Nc3ccccc23)SCC#N)NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N22 compound treatment 0.257 0.0 0.0 0.182 -0.0811 -2.95 -2.0871 -0.7071 3122470 ChemDiv3_012628 Cc1cccc(N2CCN(CC2)C(=O)CCn3c(=O)c4cc5OCOc5cc4[nH]c3=S)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N23 mock treatment 0.261 0.004 0.13 0.272 0.00894 0.33 0.3187 0.9139 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 N24 positive control 0.002 -0.255 -7.98 0.0 -0.263 -9.58 -12.4193 -0.9959 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O01 compound treatment 0.253 -0.004 -0.13 0.25 -0.0131 -0.48 -0.4249 -0.8639 3035598 ChemDiv3_012629 O=C(CSc1nc2CCSc2c(=O)n1CCc3ccccc3)Nc4nccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O02 compound treatment 0.189 -0.068 -2.13 0.231 -0.0321 -1.17 -2.3312 -0.96 3122471 ChemDiv3_012630 O=C/1O/C(=N\C1=C\c2ccco2)/C=C/c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O03 compound treatment 0.255 -0.002 -0.06 0.274 0.0109 0.4 0.2373 0.5887 3122472 ChemDiv3_012631 O=C(CSc1cn(CC(=O)N2CCCC2)c3ccccc13)Nc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O04 compound treatment 0.256 -0.001 -0.03 0.267 0.00394 0.14 0.0792 0.5399 1274089 ChemDiv3_012632 Oc1ncnc2nc(c3ccccc3)c(nc12)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O05 compound treatment 0.275 0.018 0.56 0.259 -0.00406 -0.15 0.294 0.5045 3122473 ChemDiv3_012633 CCN(CC)C(=O)Cn1cc(c2ccccc12)S(=O)(=O)CC(=O)Nc3ccccc3C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O06 compound treatment 0.282 0.025 0.78 0.235 -0.0281 -1.02 -0.169 -0.1313 3035659 ChemDiv3_012634 Clc1ccc(/N=c/2\oc3ccccc3cc2C(=O)Nc4nccs4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O07 compound treatment 0.268 0.011 0.34 0.309 0.0459 1.67 1.4263 0.8352 3035660 ChemDiv3_012635 O=C(NCc1ccccc1)N2CCSc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O08 compound treatment 0.258 0.001 0.03 0.261 -0.00206 -0.08 -0.031 -0.3805 3035662 ChemDiv3_012636 NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cn3c(=O)[nH]c4ccccc4c3=O)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O09 compound treatment 0.257 0.0 0.0 0.238 -0.0251 -0.91 -0.6453 -0.7071 3035664 ChemDiv3_012637 CCc1ccc2nc(sc2c1)N(CCN(C)C)C(=O)c3ccc(cc3)N(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O10 compound treatment 0.205 -0.052 -1.63 0.23 -0.0331 -1.2 -2.0026 -0.989 3035665 ChemDiv3_012638 O=C(NCc1ccccc1)c2ccc3c(=O)n(CCC4=CCCCC4)c(=O)[nH]c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O11 compound treatment 0.26 0.003 0.09 0.259 -0.00406 -0.15 -0.0382 -0.2178 3035668 ChemDiv3_012639 O=C(Nc1ccc2OCOc2c1)c3cncc(NS(=O)(=O)c4ccccc4)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O12 compound treatment 0.257 0.0 0.0 0.266 0.00294 0.11 0.0756 0.7071 3122474 ChemDiv3_012640 Cc1ncc(CO)c2cc(C(=O)NC3=CC4OCOC4C=C3)/c(=N/c5ccccc5)/oc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O13 compound treatment 0.284 0.027 0.85 0.258 -0.00506 -0.18 0.4675 0.5402 3035669 ChemDiv3_012641 COc1cccc(C(=O)NCCc2csc3nc(nn23)c4ccc(C)cc4)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O14 compound treatment 0.254 -0.003 -0.09 0.268 0.00494 0.18 0.0607 0.2992 3122475 ChemDiv3_012642 Brc1ccc2oc(=O)c(cc2c1)c3csc(NC(=O)CCC(=O)N4CCCC4)n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O15 compound treatment 0.238 -0.019 -0.59 0.221 -0.0421 -1.53 -1.5037 -0.9152 3035672 ChemDiv3_012643 Cc1cc(c(C)s1)c2cn(/N=C/c3ccc(Cl)cc3Cl)c(N)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O16 compound treatment 0.276 0.019 0.59 0.252 -0.0111 -0.4 0.1359 0.1891 3122476 ChemDiv3_012644 Nc1c(nnn1c2cccc(c2)C(F)(F)F)C(=O)NCCC3=CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O17 compound treatment 0.209 -0.048 -1.5 0.26 -0.00306 -0.11 -1.1417 -0.7575 3035674 ChemDiv3_012645 COc1cccc(/C=N/c2cccc(C(=O)O)c2C)c1O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O18 compound treatment 0.216 -0.041 -1.28 0.251 -0.0121 -0.44 -1.2184 -0.8979 1347140 ChemDiv3_012646 COc1ccc(cc1)n2cc(nc2SCC(=O)c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O19 compound treatment 0.25 -0.007 -0.22 0.244 -0.0191 -0.69 -0.6458 -0.8872 3035676 ChemDiv3_012647 CN(/N=C/c1ccc(cc1)C(C)(C)C)C2=NCCN2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O20 compound treatment 0.27 0.013 0.41 0.281 0.0179 0.65 0.7497 0.9741 3122477 ChemDiv3_012648 O=C(N1CCCCC1)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O21 compound treatment 0.245 -0.012 -0.38 0.223 -0.0401 -1.46 -1.2972 -0.8611 3035679 ChemDiv3_012649 CC(=O)Oc1cccc(/C=C/2\N=C(OC2=O)c3ccco3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O22 compound treatment 0.247 -0.01 -0.31 0.239 -0.0241 -0.88 -0.841 -0.9038 3122478 ChemDiv3_012650 CCN(Cc1ccccc1)C(=O)CSc2nc3ccccc3c4nc5ccccc5n24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O23 mock treatment 0.183 -0.074 -2.32 0.274 0.0109 0.4 -1.3569 -0.5771 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 O24 positive control 0.0 -0.257 -8.05 -0.009 -0.272 -9.91 -12.6953 -0.9947 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P01 compound treatment 0.255 -0.002 -0.06 0.229 -0.0341 -1.24 -0.9213 -0.7419 3035682 ChemDiv3_012651 Cc1ccc2oc(=O)c(cc2c1)c3nc4ccccc4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P02 compound treatment 0.227 -0.03 -0.94 0.275 0.0119 0.43 -0.3569 -0.3448 3122479 ChemDiv3_012652 Cc1n[nH]c(C)c1CCc2nc3c4ccccc4nc(SCc5ccc(C)cc5)n3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P03 compound treatment 0.278 0.021 0.66 0.281 0.0179 0.65 0.9268 1.0 3122670 ChemDiv3_012653 CC(CC(=O)NCc1ccccc1)CC2=Nc3ccccc3S(=O)(=O)N2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P04 compound treatment 0.222 -0.035 -1.1 0.253 -0.0101 -0.37 -1.0341 -0.8948 1381410 ChemDiv3_012654 O=C(CSc1nc2ccccc2c(=O)n1CCc3ccccc3)NCc4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P05 compound treatment 0.273 0.016 0.5 0.252 -0.0111 -0.4 0.0694 0.108 3035739 ChemDiv3_012655 O=S1(=O)NC(CC#N)Nc2ccccc21 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P06 compound treatment 0.284 0.027 0.85 0.188 -0.0751 -2.73 -1.3348 -0.4666 1142918 ChemDiv3_012656 CCOC(=O)CSc1nc2ccccc2c(=O)n1CCN3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P07 compound treatment 0.25 -0.007 -0.22 0.251 -0.0121 -0.44 -0.4656 -0.9484 3035742 ChemDiv3_012657 CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P08 compound treatment 0.243 -0.014 -0.44 0.243 -0.0201 -0.73 -0.8265 -0.9702 1618070 ChemDiv3_012658 O=C(NCc1ccccc1)C2CCC(Cn3c(=O)c4ccccc4[nH]c3=S)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P09 compound treatment 0.244 -0.013 -0.41 0.236 -0.0271 -0.99 -0.9846 -0.9235 3035744 ChemDiv3_012659 CCC(Sc1nc2c3ccccc3sc2c(=O)n1CCc4ccccc4)C(=O)N5CCOCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P10 compound treatment 0.191 -0.066 -2.07 0.253 -0.0101 -0.37 -1.7205 -0.8197 1164910 ChemDiv3_012660 CC(=O)NCCn1c(SCc2ccccc2C)nc3ccccc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P11 compound treatment 0.254 -0.003 -0.09 0.263 -6.25E-5 0.0 -0.068 -0.724 3035746 ChemDiv3_012661 CCOC(CCn1c(SC)nc2c3ccccc3sc2c1=O)OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P12 compound treatment 0.249 -0.008 -0.25 0.252 -0.0111 -0.4 -0.462 -0.9739 1398709 ChemDiv3_012662 CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN4CCC(C)CC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P13 compound treatment 0.228 -0.029 -0.91 0.219 -0.0441 -1.6 -1.7766 -0.9637 3122671 ChemDiv3_012663 Cc1ccc(cc1)N2C(=S)NC3C(C(=O)Nc4ccc(C)cc4C)C2(C)Oc5ccc(Cl)cc35 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P14 compound treatment 0.253 -0.004 -0.13 0.26 -0.00306 -0.11 -0.1674 -0.9983 3035748 ChemDiv3_012664 FC(F)(F)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC4CCCO4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P15 compound treatment 0.248 -0.009 -0.28 0.257 -0.00606 -0.22 -0.3554 -0.9927 3122672 ChemDiv3_012665 CN1C(=O)C(C2CC1(C)Oc3ccc(Br)cc23)c4nnc(Nc5ccc(C)cc5)s4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P16 compound treatment 0.269 0.012 0.38 0.243 -0.0201 -0.73 -0.2508 -0.3053 1567339 ChemDiv3_012666 CC(C)NC(=O)CCCn1c(=O)c2cc(Br)ccc2[nH]c1=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P17 compound treatment 0.235 -0.022 -0.69 0.256 -0.00706 -0.26 -0.669 -0.9097 3122673 ChemDiv3_012667 Cc1ccc(CNC(=O)CSC2=Nc3ccccc3C4=NC(Cc5ccccc5)C(=O)N42)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P18 compound treatment 0.217 -0.04 -1.25 0.272 0.00894 0.33 -0.6556 -0.5066 1672792 ChemDiv3_012668 CCOC(=O)N1CCC(CC1)n2c(SCC(=O)c3ccccc3)nc4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P19 compound treatment 0.254 -0.003 -0.09 0.248 -0.0151 -0.55 -0.4542 -0.8163 3122674 ChemDiv3_012669 CC1N=C2N(C1=O)C(=Nc3ccccc23)SCC(=O)c4ccc(O)c(O)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P20 compound treatment 0.273 0.016 0.5 0.28 0.0169 0.62 0.7904 0.9947 3122675 ChemDiv3_012670 CCC(Sc1nc2cc3OCOc3cc2c(=O)n1Cc4ccco4)C(=O)NCc5ccc(C)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P21 compound treatment 0.253 -0.004 -0.13 0.176 -0.0871 -3.17 -2.3302 -0.7345 3035754 ChemDiv3_012671 O=C(CSC1=Nc2ccccc2C3=NC(CC(=O)NCc4ccco4)C(=O)N31)NCc5ccco5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P22 compound treatment 0.246 -0.011 -0.34 0.242 -0.0211 -0.77 -0.7859 -0.9347 3122676 ChemDiv3_012672 O=C(NCCC1=CCCCC1)c2ccc(Cn3c(=O)c4cc5OCOc5cc4[nH]c3=S)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P23 mock treatment 0.186 -0.071 -2.22 0.278 0.0149 0.54 -1.1875 -0.5188 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2036 P24 positive control 0.001 -0.256 -8.02 0.002 -0.261 -9.51 -12.3899 -0.9964 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A01 compound treatment 0.221 -0.0279 -0.87 0.235 -0.0195 -0.71 -1.1201 -0.9948 3122677 ChemDiv3_012673 CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1Cc3ccco3)C(=O)Nc4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A02 compound treatment 0.24 -0.00888 -0.28 0.259 0.00447 0.16 -0.0815 -0.2531 3035757 ChemDiv3_012674 Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2C4CC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A03 compound treatment 0.264 0.0151 0.47 0.249 -0.00553 -0.2 0.1924 0.3739 3122678 ChemDiv3_012675 CCCCn1c(SCC(=O)NCc2ccc(C)cc2)nc3ccc(cc3c1=O)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A04 compound treatment 0.226 -0.0229 -0.72 0.228 -0.0265 -0.97 -1.1896 -0.9892 3035813 ChemDiv3_012676 CCC(Sc1nc2ccsc2c(=O)n1Cc3ccccn3)C(=O)Nc4cccc(OC)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A05 compound treatment 0.208 -0.0409 -1.28 0.205 -0.0495 -1.8 -2.1804 -0.9859 3035815 ChemDiv3_012677 CC(C)CCNC(=O)Cc1ccc(cc1)n2c(=O)c3ccccc3[nH]c2=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A06 compound treatment 0.225 -0.0239 -0.75 0.217 -0.0375 -1.37 -1.495 -0.9597 3035817 ChemDiv3_012678 Fc1ccc(cc1)C(=O)CSc2nc(NCc3ccccc3)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A07 compound treatment 0.257 0.00812 0.25 0.19 -0.0645 -2.35 -1.4816 -0.6269 3035819 ChemDiv3_012679 CCOC(=O)c1sc2nc(SCC(=O)C(C)(C)C)n(N)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A08 compound treatment 0.187 -0.0619 -1.94 0.139 -0.116 -4.21 -4.3447 -0.9381 1269831 ChemDiv3_012680 CCC(Sc1nc(Nc2ccc(F)cc2)c3ccccc3n1)C(=O)Nc4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A09 compound treatment 0.17 -0.0789 -2.47 0.088 -0.167 -6.06 -6.0342 -0.9216 3035821 ChemDiv3_012681 CSc1nc2n(c3ccccc3C)c(=S)sc2c(=O)n1c4ccccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A10 compound treatment 0.231 -0.0179 -0.56 0.149 -0.106 -3.84 -3.1129 -0.8016 3122679 ChemDiv3_012682 CN(C)C(=O)c1sc2n(Cc3ccc(F)cc3Cl)c(=O)n(c4ccc(C)c(C)c4)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A11 compound treatment 0.266 0.0171 0.54 0.184 -0.0705 -2.57 -1.4368 -0.5477 1167350 ChemDiv3_012683 COC(Cn1c(=O)c2ccccc2[nH]c1=S)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A12 compound treatment 0.256 0.00712 0.22 0.171 -0.0835 -3.04 -1.993 -0.6535 3122680 ChemDiv3_012684 NS(=O)(=O)c1ccc(CCNC(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A13 compound treatment 0.244 -0.00488 -0.15 0.155 -0.0995 -3.62 -2.6706 -0.7362 1294652 ChemDiv3_012685 O=C(N1CCCC1)c2ccc3c(=O)n(CCC4=CCCCC4)c(=S)[nH]c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A14 compound treatment 0.255 0.00612 0.19 0.148 -0.107 -3.88 -2.6073 -0.6713 1234241 ChemDiv3_012686 Cc1cccc(c1)n2ncc3c(NCCc4ccccc4)ncnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A15 compound treatment 0.231 -0.0179 -0.56 0.208 -0.0465 -1.69 -1.5939 -0.8932 1495011 ChemDiv3_012687 CCOC(=O)N1CCN(CC1)C(=O)c2ccc(cc2)n3c(=O)c4ccccc4[nH]c3=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A16 compound treatment 0.263 0.0141 0.44 0.24 -0.0145 -0.53 -0.0614 -0.0891 1651200 ChemDiv3_012688 CN(C1CCCCC1)c2ncnc3n(ncc23)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A17 compound treatment 0.248 -8.75E-4 -0.03 0.213 -0.0415 -1.51 -1.0887 -0.7198 1429389 ChemDiv3_012689 Cc1ccc(CSc2nc3ccccc3c(=O)n2c4ccc(cc4)C(=O)N5CCOCC5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A18 compound treatment 0.261 0.0121 0.38 0.217 -0.0375 -1.37 -0.6979 -0.492 1418179 ChemDiv3_012690 COc1ccc(cc1)n2cc(c3ccccc3)c4c(NCc5ccccc5)ncnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A19 compound treatment 0.272 0.0231 0.72 0.224 -0.0305 -1.11 -0.2741 -0.2066 1360971 ChemDiv3_012691 CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1Cc3ccccc3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A20 compound treatment 0.255 0.00612 0.19 0.218 -0.0365 -1.33 -0.805 -0.599 1414522 ChemDiv3_012692 Fc1ccc(cc1)n2cc(c3ccccc3)c4c(NCc5ccccc5)ncnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A21 compound treatment 0.206 -0.0429 -1.34 0.208 -0.0465 -1.69 -2.1474 -0.9934 3035828 ChemDiv3_012693 CCC(C)n1c(SCc2ccccc2Cl)nc3ccsc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A22 compound treatment 0.238 -0.0109 -0.34 0.239 -0.0155 -0.57 -0.6407 -0.9705 1176036 ChemDiv3_012694 Cc1ccc(cc1)n2cc(c3ccccc3)c4c(ncnc24)N5CCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A23 mock treatment 0.261 0.0121 0.38 0.238 -0.0165 -0.6 -0.1572 -0.2209 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 A24 positive control 0.0 -0.249 -7.79 0.001 -0.254 -9.23 -12.0383 -0.9965 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B01 compound treatment 0.212 -0.0369 -1.15 0.223 -0.0315 -1.15 -1.6284 -1.0 1651169 ChemDiv3_012695 COc1cc2CCN(C(COc3ccc(F)cc3)c2cc1OC)C(=O)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B02 compound treatment 0.259 0.0101 0.32 0.25 -0.00453 -0.17 0.1075 0.3007 1020986 ChemDiv3_012696 O=C1NCCN1Cc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B03 compound treatment 0.271 0.0221 0.69 0.252 -0.00253 -0.09 0.4247 0.6076 3035999 ChemDiv3_012697 FC(F)(F)c1ccc(CSC2=NN3CCCC(=O)N=C3S2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B04 compound treatment 0.27 0.0211 0.66 0.266 0.0115 0.42 0.763 0.9754 3036001 ChemDiv3_012698 Fc1ccc(CN2CCCNC2=O)c(Cl)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B05 compound treatment 0.263 0.0141 0.44 0.257 0.00247 0.09 0.3763 0.8337 1222985 ChemDiv3_012699 Cc1cccc(NC(=O)CSc2cn(Cc3cccc(F)c3)c4ccccc24)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B06 compound treatment 0.261 0.0121 0.38 0.182 -0.0725 -2.64 -1.599 -0.5993 3036003 ChemDiv3_012700 COC(=O)c1cn(C)c2ccc(cc2c1=O)S(=O)(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B07 compound treatment 0.264 0.0151 0.47 0.183 -0.0715 -2.6 -1.5069 -0.5692 1413005 ChemDiv3_012701 Clc1ccccc1Cn2cc(SCC(=O)N3CCCC3)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B08 compound treatment 0.261 0.0121 0.38 0.276 0.0215 0.78 0.8212 0.945 3122681 ChemDiv3_012702 COC(=O)c1cn(C)c2ccc(cc2c1=O)S(=O)(=O)N(C)C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B09 compound treatment 0.165 -0.0839 -2.63 0.186 -0.0685 -2.5 -3.6217 -0.9997 3036006 ChemDiv3_012703 COc1ccc(/C=C/C(=O)Nc2ccc(cc2)n3nncc3c4ccc(OC)c(OC)c4)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B10 compound treatment 0.244 -0.00488 -0.15 0.241 -0.0135 -0.49 -0.4564 -0.8847 3122682 ChemDiv3_012704 COC(=O)c1ccc2Sc3ccccc3C(=O)N(Cc4ccccc4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B11 compound treatment 0.217 -0.0319 -1.0 0.223 -0.0315 -1.15 -1.5177 -0.9976 3122683 ChemDiv3_012705 FC(F)(F)c1ccc(NC(=S)N2CCn3cccc3C2c4cccs4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B12 compound treatment 0.262 0.0131 0.41 0.247 -0.00753 -0.27 0.0967 0.1956 3036008 ChemDiv3_012706 COC(=O)c1onc(C(=O)c2ccccc2)c1C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B13 compound treatment 0.225 -0.0239 -0.75 0.215 -0.0395 -1.44 -1.5465 -0.9534 1253507 ChemDiv3_012707 Fc1ccc(cc1)c2cc(C(=O)Nc3cc(F)ccc3F)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B14 compound treatment 0.264 0.0151 0.47 0.259 0.00447 0.16 0.4499 0.8984 3036010 ChemDiv3_012708 CCOC(=O)c1n[nH]c2CCCCc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B15 compound treatment 0.262 0.0131 0.41 0.265 0.0105 0.38 0.5601 0.9993 1451277 ChemDiv3_012709 COc1ccc(CN2C(=O)C3C4CC(C=C4)C3C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B16 compound treatment 0.255 0.00612 0.19 0.272 0.0175 0.64 0.5853 0.8812 3122684 ChemDiv3_012710 CCN1CCN(CC1)C(=O)/C=C\C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B17 compound treatment 0.244 -0.00488 -0.15 0.232 -0.0225 -0.82 -0.6881 -0.8245 3122685 ChemDiv3_012711 COc1ccc(cc1)S(=O)(=O)n2c(SCc3ccc(cc3)C(F)(F)F)nc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B18 compound treatment 0.221 -0.0279 -0.87 0.227 -0.0275 -1.0 -1.3261 -0.9976 1214948 ChemDiv3_012712 CCC(Cc1ccccc1)NC(=O)c2c[nH]c3ccc(cc3c2=O)S(=O)(=O)N4CCC(C)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B19 compound treatment 0.257 0.00812 0.25 0.125 -0.13 -4.72 -3.1552 -0.668 3036073 ChemDiv3_012713 Cc1cc(=O)oc2c3C(=O)/C(=C\C=C\c4ccccc4)/Oc3ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B20 compound treatment 0.256 0.00712 0.22 0.198 -0.0565 -2.06 -1.2978 -0.6268 1737086 ChemDiv3_012714 CCOc1ccc(cc1)n2c(C)nc3cc(ccc23)C(=O)NCc4ccccc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B21 compound treatment 0.232 -0.0169 -0.53 0.231 -0.0235 -0.86 -0.9796 -0.973 1343786 ChemDiv3_012715 Cc1ccc(cc1)c2nc(NCCC3=CCCCC3)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B22 compound treatment 0.24 -0.00888 -0.28 0.249 -0.00553 -0.2 -0.339 -0.9875 1185282 ChemDiv3_012716 CC1CCCCN1S(=O)(=O)c2ccc(F)c(c2)C(=O)Nc3c(F)cc(F)cc3Br 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B23 mock treatment 0.255 0.00612 0.19 0.257 0.00247 0.09 0.1991 0.9402 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 B24 positive control 0.001 -0.248 -7.76 0.0 -0.255 -9.27 -12.0419 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C01 compound treatment 0.223 -0.0259 -0.81 0.243 -0.0115 -0.42 -0.8699 -0.9532 3036076 ChemDiv3_012717 NC(=O)CSc1nc2cc3OCOc3cc2c(=O)n1CCCC(=O)NCc4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C02 compound treatment 0.217 -0.0319 -1.0 0.222 -0.0325 -1.18 -1.5434 -0.9964 3122686 ChemDiv3_012718 CCOC(=O)N1CCC(CC1)n2c(SCc3ccc(F)cc3Cl)nc4ccsc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C03 compound treatment 0.242 -0.00688 -0.22 0.228 -0.0265 -0.97 -0.8354 -0.844 3122687 ChemDiv3_012719 CCCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc3ccc(cc3c1=O)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C04 compound treatment 0.245 -0.00388 -0.12 0.244 -0.0105 -0.38 -0.357 -0.8875 3036077 ChemDiv3_012720 CCC(Sc1nc2ccsc2c(=O)n1NC(=O)c3ccccc3)C(=O)Nc4cccc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C05 compound treatment 0.273 0.0241 0.76 0.272 0.0175 0.64 0.9839 0.9963 3122876 ChemDiv3_012721 O=C(NCCN1CCOCC1)C2CCC(Cn3c(=O)c4ccccc4[nH]c3=S)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C06 compound treatment 0.23 -0.0189 -0.59 0.171 -0.0835 -3.04 -2.5686 -0.829 1324896 ChemDiv3_012722 CN(Cc1ccccc1)C(=O)CSc2nc(NCc3ccc(Cl)cc3)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C07 compound treatment 0.203 -0.0459 -1.44 0.26 0.00547 0.2 -0.875 -0.6034 3122877 ChemDiv3_012723 CCOC(=O)c1sc2nc(SCC(=O)c3ccc(Br)cc3)n(N)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C08 compound treatment 0.208 -0.0409 -1.28 0.217 -0.0375 -1.37 -1.8714 -0.9995 3122878 ChemDiv3_012724 Clc1ccc(cc1)C(=O)CSc2nc(Nc3ccc4OCOc4c3)c5ccccc5n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C09 compound treatment 0.211 -0.0379 -1.19 0.232 -0.0225 -0.82 -1.4188 -0.9838 3036078 ChemDiv3_012725 O=C(NCCc1ccccc1)c2sc(=S)n3c2[nH]c(=O)c4ccccc43 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C10 compound treatment 0.272 0.0231 0.72 0.284 0.0295 1.07 1.2707 0.9817 3122879 ChemDiv3_012726 CN(C)C(=O)c1sc2n(CC(=O)N)c(=O)n(c3ccccc3C(F)(F)F)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C11 compound treatment 0.255 0.00612 0.19 0.254 -5.33E-4 -0.02 0.1219 0.6323 1410927 ChemDiv3_012727 COC(=O)c1ccc2c(=O)n(C3CCCCC3C)c(=S)[nH]c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C12 compound treatment 0.266 0.0171 0.54 0.246 -0.00853 -0.31 0.1595 0.2573 3122880 ChemDiv3_012728 Clc1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4nc5ccccc5c(=O)n4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C13 compound treatment 0.191 -0.0579 -1.81 0.239 -0.0155 -0.57 -1.6814 -0.8857 1565253 ChemDiv3_012729 CC1CC(C)CN(C1)C(=O)c2ccc(cc2)n3c(=O)c4ccccc4[nH]c3=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C14 compound treatment 0.251 0.00212 0.07 0.252 -0.00253 -0.09 -0.0182 -0.1598 1492002 ChemDiv3_012730 CCCCc1ccc(Nc2ncnc3n(ncc23)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C15 compound treatment 0.266 0.0171 0.54 0.272 0.0175 0.64 0.8289 0.9964 3122881 ChemDiv3_012731 COc1ccccc1Cn2c(=O)c3ccc(cc3[nH]c2=S)C(=O)NCCN4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C16 compound treatment 0.26 0.0111 0.35 0.259 0.00447 0.16 0.3613 0.9398 1682096 ChemDiv3_012732 CN(Cc1ccccc1)c2ncnc3n(ncc23)c4cccc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C17 compound treatment 0.255 0.00612 0.19 0.053 -0.202 -7.34 -5.0532 -0.6884 1728184 ChemDiv3_012733 COCCn1c(SCC(=O)NCc2ccccc2Cl)nc3cc(ccc3c1=O)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C18 compound treatment 0.223 -0.0259 -0.81 0.065 -0.19 -6.9 -5.4528 -0.7847 1591478 ChemDiv3_012734 COc1ccc(cc1)n2cc(c3ccccc3)c4c(Nc5ccccc5)ncnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C19 compound treatment 0.261 0.0121 0.38 0.256 0.00147 0.05 0.3062 0.7987 1682510 ChemDiv3_012735 CCC(C)NC(=O)CSc1nc2ccsc2c(=O)n1Cc3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C20 compound treatment 0.206 -0.0429 -1.34 0.247 -0.00753 -0.27 -1.1433 -0.8343 1601331 ChemDiv3_012736 COC(CNc1ncnc2n(cc(c3ccccc3)c12)c4ccc(C)cc4)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C21 compound treatment 0.258 0.00912 0.29 0.249 -0.00553 -0.2 0.0596 0.1704 3036081 ChemDiv3_012737 COC(=O)c1ccccc1NC(=O)CSc2nc3ccsc3c(=O)n2c4ccc(C)c(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C22 compound treatment 0.26 0.0111 0.35 0.16 -0.0945 -3.44 -2.1876 -0.6323 1414331 ChemDiv3_012738 COc1ccc(OCC2N(CCc3cc(OC)c(OC)cc23)C(=O)C(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C23 mock treatment 0.262 0.0131 0.41 0.189 -0.0655 -2.39 -1.3967 -0.5768 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 C24 positive control -0.001 -0.25 -7.82 0.001 -0.254 -9.23 -12.0604 -0.9966 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D01 compound treatment 0.208 -0.0409 -1.28 0.109 -0.146 -5.3 -4.6521 -0.8534 1202420 ChemDiv3_012739 COC(=O)c1c(NC(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3C)sc4CN(C)CCc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D02 compound treatment 0.255 0.00612 0.19 0.207 -0.0475 -1.73 -1.0882 -0.6249 3036082 ChemDiv3_012740 CC1CCCC(C1C)n2cnc3cc(ccc23)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D03 compound treatment 0.284 0.0351 1.1 0.245 -0.00953 -0.35 0.5323 0.4615 3036083 ChemDiv3_012741 CC(SC1=NN2CCCC(=O)N=C2S1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D04 compound treatment 0.249 1.25E-4 0.0 0.265 0.0105 0.38 0.2723 0.7143 3122882 ChemDiv3_012742 Cc1oc(c2cccc(C)c2)[n+]([O-])c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D05 compound treatment 0.168 -0.0809 -2.53 0.246 -0.00853 -0.31 -2.0104 -0.788 1431815 ChemDiv3_012743 Cc1ccccc1Cn2cc(SCC(=O)N3CCCc4ccccc34)c5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D06 compound treatment 0.254 0.00512 0.16 0.268 0.0135 0.49 0.4602 0.892 3036085 ChemDiv3_012744 COC(=O)c1ccc(CSc2ccccc2C)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D07 compound treatment 0.226 -0.0229 -0.72 0.223 -0.0315 -1.15 -1.3184 -0.9742 3036087 ChemDiv3_012745 Brc1ccc(CSc2c[nH]c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D08 compound treatment 0.261 0.0121 0.38 0.269 0.0145 0.53 0.6409 0.9871 3122883 ChemDiv3_012746 CCn1cc(C(=O)O)c(=O)c2cc(ccc12)S(=O)(=O)N(C)C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D09 compound treatment 0.206 -0.0429 -1.34 0.229 -0.0255 -0.93 -1.6067 -0.9839 3122884 ChemDiv3_012747 COc1ccc(cc1OC)c2cnnn2c3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D10 compound treatment 0.249 1.25E-4 0.0 0.253 -0.00153 -0.06 -0.0367 -0.6559 3036088 ChemDiv3_012748 CCOC(=O)Cn1c2CCCCc2c(cc1=O)c3ccccc3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D11 compound treatment 0.257 0.00812 0.25 0.262 0.00747 0.27 0.3721 0.9995 1507388 ChemDiv3_012749 CCNC(=S)N1CCn2cccc2C1c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D12 compound treatment 0.151 -0.0979 -3.06 0.243 -0.0115 -0.42 -2.4641 -0.7966 3036089 ChemDiv3_012750 Clc1ccc(CC2=NCCN2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D13 compound treatment 0.244 -0.00488 -0.15 0.233 -0.0215 -0.78 -0.6624 -0.8292 1386056 ChemDiv3_012751 Fc1ccc(cc1)c2cc(C(=O)NCc3ccc(Cl)cc3)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D14 compound treatment 0.27 0.0211 0.66 0.26 0.00547 0.2 0.6085 0.8809 3036091 ChemDiv3_012752 CC1=C(SCCO1)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D15 compound treatment 0.255 0.00612 0.19 0.174 -0.0805 -2.93 -1.9379 -0.6594 1693359 ChemDiv3_012753 Cc1ccc2sc(nc2c1)c3ccc(cc3)N4C(=O)C5CC=CCC5C4=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D16 compound treatment 0.261 0.0121 0.38 0.261 0.00647 0.24 0.435 0.9736 1432228 ChemDiv3_012754 CCOC(=O)N1CCC(CC1)NC(=O)c2cc(ccc2F)S(=O)(=O)N(CC)CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D17 compound treatment 0.24 -0.00888 -0.28 0.231 -0.0235 -0.86 -0.8024 -0.8908 1162689 ChemDiv3_012755 Cc1cc(C)c(c(C)c1)S(=O)(=O)n2c(SCC(=O)NC3CCCCC3)nc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D18 compound treatment 0.169 -0.0799 -2.5 0.198 -0.0565 -2.06 -3.2242 -0.9953 1527862 ChemDiv3_012756 CN(C1CCCCC1)C(=O)c2c[nH]c3ccc(cc3c2=O)S(=O)(=O)N4CCC5(CC4)OCCO5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D19 compound treatment 0.234 -0.0149 -0.47 0.152 -0.103 -3.73 -2.9693 -0.7892 1391891 ChemDiv3_012757 CCn1cc(C(=O)Nc2ccc(OC)cc2)c(=O)c3ccc(C)nc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D20 compound treatment 0.222 -0.0269 -0.84 0.045 -0.21 -7.63 -5.9899 -0.7804 1486561 ChemDiv3_012758 CCc1ccc(NC(=O)c2ccc(F)c(c2)S(=O)(=O)NCC3COc4ccccc4O3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D21 compound treatment 0.242 -0.00688 -0.22 0.065 -0.19 -6.9 -5.0321 -0.7288 3036551 ChemDiv3_012759 COc1ccc(Cl)cc1NC=C2C(=O)OC3(CCCCC3)OC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D22 compound treatment 0.228 -0.0209 -0.65 0.25 -0.00453 -0.17 -0.5789 -0.8587 1541065 ChemDiv3_012760 CC1CC(C)CN(C1)S(=O)(=O)c2ccc(F)c(c2)C(=O)Nc3cccc(F)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D23 mock treatment 0.261 0.0121 0.38 0.257 0.00247 0.09 0.332 0.8509 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 D24 positive control 0.0 -0.249 -7.79 0.0 -0.255 -9.27 -12.064 -0.9963 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E01 compound treatment 0.24 -0.00888 -0.28 0.251 -0.00353 -0.13 -0.2875 -0.9387 3036552 ChemDiv3_012761 CCN(CC)C(=O)CSc1nc2cc3OCOc3cc2c(=O)n1Cc4ccc(OC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E02 compound treatment 0.227 -0.0219 -0.68 0.259 0.00447 0.16 -0.3694 -0.5246 3122885 ChemDiv3_012762 Brc1ccc2nc(CSc3nc4ccsc4c(=O)n3C5CC5)cc(=O)n2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E03 compound treatment 0.212 -0.0369 -1.15 0.236 -0.0185 -0.67 -1.2937 -0.9673 3122886 ChemDiv3_012763 CS(=O)(=O)N(Cc1cccc(F)c1)n2c(SCc3cccc(F)c3)nc4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E04 compound treatment 0.108 -0.141 -4.41 0.268 0.0135 0.49 -2.7725 -0.6247 3036554 ChemDiv3_012764 O=c1n(CC2CCCO2)c(=S)[nH]c3ccsc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E05 compound treatment 0.263 0.0141 0.44 0.265 0.0105 0.38 0.5822 0.9972 3122887 ChemDiv3_012765 CCOc1cc2[nH]c(=S)n(CCCCC(=O)NC3CCCCC3)c(=O)c2cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E06 compound treatment 0.245 -0.00388 -0.12 0.23 -0.0245 -0.89 -0.7175 -0.7958 3036555 ChemDiv3_012766 Cc1ccc(CNC(=O)CSc2nc(NCCc3ccccc3)c4ccccc4n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E07 compound treatment 0.215 -0.0339 -1.06 0.205 -0.0495 -1.8 -2.0254 -0.968 3123079 ChemDiv3_012767 COC(=O)c1sc2nc(SCc3ccccc3C)n(N)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E08 compound treatment 0.241 -0.00788 -0.25 0.252 -0.00253 -0.09 -0.2396 -0.91 3036557 ChemDiv3_012768 CCCCC(CC)CNc1nc(=S)[nH]c2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E09 compound treatment 0.224 -0.0249 -0.78 0.236 -0.0185 -0.67 -1.028 -0.9974 3123080 ChemDiv3_012769 O=c1n(c(SCc2ccccc2)nc3n(Cc4ccco4)c(=S)sc13)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E10 compound treatment 0.239 -0.00988 -0.31 0.244 -0.0105 -0.38 -0.4899 -0.9943 3123081 ChemDiv3_012770 CN(C)C(=O)c1sc2n(Cc3ccccc3C#N)c(=O)n(Cc4ccccc4)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E11 compound treatment 0.197 -0.0519 -1.62 0.251 -0.00353 -0.13 -1.2396 -0.7607 1677408 ChemDiv3_012771 COc1ccc(CCn2c(=O)c3cc(Cl)ccc3[nH]c2=S)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E12 compound treatment 0.214 -0.0349 -1.09 0.178 -0.0765 -2.79 -2.7427 -0.9164 3123082 ChemDiv3_012772 Clc1ccc2nc3ccc(cn3c(=O)c2c1)C(=O)NCCNc4ccc5ccccc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E13 compound treatment 0.246 -0.00288 -0.09 0.231 -0.0235 -0.86 -0.6696 -0.7771 1705315 ChemDiv3_012773 Clc1ccc2c(=O)n(c3cccc(c3)C(=O)NC4CCCCC4)c(=S)[nH]c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E14 compound treatment 0.267 0.0181 0.57 0.201 -0.0535 -1.95 -0.977 -0.4812 1430393 ChemDiv3_012774 COc1ccccc1Nc2ncnc3n(ncc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E15 compound treatment 0.256 0.00712 0.22 0.207 -0.0475 -1.73 -1.0661 -0.6109 1680168 ChemDiv3_012775 COc1ccccc1Cn2c(=O)c3ccc(cc3[nH]c2=S)C(=O)N4CCC5(CC4)OCCO5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E16 compound treatment 0.258 0.00912 0.29 0.263 0.00847 0.31 0.42 0.9993 1483876 ChemDiv3_012776 CCN(c1cccc(C)c1)c2ncnc3n(ncc23)c4ccc(C)cc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E17 compound treatment 0.188 -0.0609 -1.91 0.216 -0.0385 -1.4 -2.34 -0.9886 1388160 ChemDiv3_012777 Fc1cccc(CSc2nc3cc(ccc3c(=O)n2C4CCCCC4)C(=O)NCc5ccco5)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E18 compound treatment 0.17 -0.0789 -2.47 0.198 -0.0565 -2.06 -3.202 -0.9959 1206158 ChemDiv3_012778 Cc1cccc(c1)n2cc(c3ccccc3)c4c(NCC=C)ncnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E19 compound treatment 0.274 0.0251 0.79 0.201 -0.0535 -1.95 -0.822 -0.391 3123083 ChemDiv3_012779 CCCN(CCC)C(=O)CSc1nc2ccsc2c(=O)n1c3ccc(Br)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E20 compound treatment 0.265 0.0161 0.5 0.257 0.00247 0.09 0.4206 0.82 1306755 ChemDiv3_012780 Cc1ccc(cc1)n2cc(c3ccccc3)c4c(NCc5ccccc5)ncnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E21 compound treatment 0.233 -0.0159 -0.5 0.229 -0.0255 -0.93 -1.0089 -0.957 3123084 ChemDiv3_012781 O=c1n(CCc2ccccc2)c(SCc3ccccc3)nc4ccsc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E22 compound treatment 0.257 0.00812 0.25 0.275 0.0205 0.75 0.7069 0.8976 1136867 ChemDiv3_012782 CCCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E23 mock treatment 0.197 -0.0519 -1.62 0.26 0.00547 0.2 -1.0079 -0.6159 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 E24 positive control 0.002 -0.247 -7.73 -0.004 -0.259 -9.41 -12.1227 -0.9952 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F01 compound treatment 0.196 -0.0529 -1.66 0.174 -0.0805 -2.93 -3.2442 -0.9634 1467206 ChemDiv3_012783 Cc1ccc(cc1)n2nc3CSCc3c2NC(=O)CCC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F02 compound treatment 0.213 -0.0359 -1.12 0.256 0.00147 0.05 -0.7566 -0.6727 3123085 ChemDiv3_012784 OC(=O)CN1CCN(Cc2ccccc2)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F03 compound treatment 0.192 -0.0569 -1.78 0.253 -0.00153 -0.06 -1.2988 -0.7289 3036635 ChemDiv3_012785 O=C(CSC1=NN2CCCC(=O)N=C2S1)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F04 compound treatment 0.274 0.0251 0.79 0.266 0.0115 0.42 0.8516 0.9561 3123086 ChemDiv3_012786 CC1N=C(c2ccccc2)c3cc(Br)ccc3NC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F05 compound treatment 0.227 -0.0219 -0.68 0.179 -0.0755 -2.75 -2.4291 -0.857 1231418 ChemDiv3_012787 COc1ccc(NC(=O)CSc2cn(Cc3ccc(Cl)cc3)c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F06 compound treatment 0.221 -0.0279 -0.87 0.19 -0.0645 -2.35 -2.2787 -0.9091 3036638 ChemDiv3_012788 OC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F07 compound treatment 0.227 -0.0219 -0.68 0.218 -0.0365 -1.33 -1.425 -0.9524 3036639 ChemDiv3_012789 FC(F)(F)c1ccc(CSc2c[nH]c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F08 compound treatment 0.271 0.0221 0.69 0.284 0.0295 1.07 1.2486 0.9776 3123087 ChemDiv3_012790 CCn1cc(C(=O)O)c(=O)c2cc(ccc12)S(=O)(=O)N(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F09 compound treatment 0.214 -0.0349 -1.09 0.205 -0.0495 -1.8 -2.0475 -0.9711 1130174 ChemDiv3_012791 Fc1ccc(cc1)C2N(CCn3cccc23)C(=S)Nc4cccc(F)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F10 compound treatment 0.201 -0.0479 -1.5 0.27 0.0155 0.56 -0.6618 -0.4133 3123088 ChemDiv3_012792 COc1ccccc1c2cc(=O)n(CC(=O)O)c3CCCCc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F11 compound treatment 0.242 -0.00688 -0.22 0.237 -0.0175 -0.64 -0.6037 -0.896 3123089 ChemDiv3_012793 FC(F)(F)c1cccc(NC(=S)N2CCn3cccc3C2c4cccnc4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F12 compound treatment 0.261 0.0121 0.38 0.213 -0.0415 -1.51 -0.8009 -0.5136 3035533 ChemDiv3_012794 OC(=O)c1ccc(CNCc2ccccc2)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F13 compound treatment 0.273 0.0241 0.76 0.186 -0.0685 -2.5 -1.2303 -0.4719 1425846 ChemDiv3_012795 COC(=O)CNC(=O)c1cc(nc2ccccc12)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F14 compound treatment 0.247 -0.00188 -0.06 0.237 -0.0175 -0.64 -0.4929 -0.7689 3123090 ChemDiv3_012796 COc1ccc(CNC(=S)Nc2ccccc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F15 compound treatment 0.222 -0.0269 -0.84 0.263 0.00847 0.31 -0.3771 -0.4207 1222880 ChemDiv3_012797 O=C1C2CC=CCC2C(=O)N1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F16 compound treatment 0.202 -0.0469 -1.47 0.277 0.0225 0.82 -0.4595 -0.2734 1624876 ChemDiv3_012798 Fc1ccc(cc1C(=O)N2CCC3(CC2)OCCO3)S(=O)(=O)N4CCC5(CC4)OCCO5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F17 compound treatment 0.237 -0.0119 -0.37 0.217 -0.0375 -1.37 -1.2293 -0.8679 1405687 ChemDiv3_012799 Clc1ccc(cc1)S(=O)(=O)n2c(SCC(=O)NCCc3ccccc3)nc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F18 compound treatment 0.255 0.00612 0.19 0.199 -0.0555 -2.02 -1.2942 -0.6372 1237900 ChemDiv3_012800 Cc1ccccc1n2c(SCC(=O)c3ccc(Cl)cc3)nc4n[nH]cc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F19 compound treatment 0.277 0.0281 0.88 0.254 -5.33E-4 -0.02 0.609 0.6913 1195849 ChemDiv3_012801 CCn1cc(C(=O)NC2CCCCCC2)c(=O)c3ccc(C)nc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F20 compound treatment 0.247 -0.00188 -0.06 0.239 -0.0155 -0.57 -0.4415 -0.7763 1567000 ChemDiv3_012802 Fc1ccc(CNS(=O)(=O)c2ccc(F)c(c2)C(=O)Nc3ccc(F)c(F)c3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F21 compound treatment 0.196 -0.0529 -1.66 0.248 -0.00653 -0.24 -1.339 -0.8005 3035540 ChemDiv3_012803 FC(F)(F)c1cc(Cl)ccc1NC=C2C(=O)OC3(CCCCC3)OC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F22 compound treatment 0.17 -0.0789 -2.47 0.237 -0.0175 -0.64 -2.1979 -0.8616 1597221 ChemDiv3_012804 Fc1cccc(NC(=O)c2cc(ccc2F)S(=O)(=O)NCCc3ccccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F23 mock treatment 0.256 0.00712 0.22 0.266 0.0115 0.42 0.453 0.9569 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 F24 positive control 0.001 -0.248 -7.76 -0.002 -0.257 -9.34 -12.0934 -0.9958 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G01 compound treatment 0.054 -0.195 -6.1 0.223 -0.0315 -1.15 -5.1268 -0.8257 3123091 ChemDiv3_012805 Clc1ccc(cc1)N2CCN(CC2)C(=O)C3CCC(Cn4c(=O)c5ccccc5[nH]c4=S)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G02 compound treatment 0.084 -0.165 -5.16 0.253 -0.00153 -0.06 -3.6902 -0.7147 3035544 ChemDiv3_012806 O=C(CCn1c(=O)c2sccc2[nH]c1=S)N3CCN(CC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G03 compound treatment 0.202 -0.0469 -1.47 0.253 -0.00153 -0.06 -1.0774 -0.7335 3035548 ChemDiv3_012807 CCOc1cc2[nH]c(=S)n(CCCC(=O)O)c(=O)c2cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G04 compound treatment 0.285 0.0361 1.13 0.144 -0.111 -4.02 -2.046 -0.4894 1616439 ChemDiv3_012808 COC(CNC(=O)c1ccc(Cn2nnc3ccccc3c2=O)cc1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G05 compound treatment 0.284 0.0351 1.1 0.27 0.0155 0.56 1.176 0.9517 3123092 ChemDiv3_012809 CCOc1cc2[nH]c(=S)n(CCCCC(=O)N3CCCCCC3)c(=O)c2cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G06 compound treatment 0.24 -0.00888 -0.28 0.238 -0.0165 -0.6 -0.6222 -0.9384 3035605 ChemDiv3_012810 Clc1ccccc1CCNc2nc(=S)[nH]c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G07 compound treatment 0.262 0.0131 0.41 0.234 -0.0205 -0.75 -0.2381 -0.279 1266788 ChemDiv3_012811 CC(C)(C)C(=O)CSc1nc2n(CCc3ccccc3)c(=S)sc2c(=O)n1Cc4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G08 compound treatment 0.212 -0.0369 -1.15 0.217 -0.0375 -1.37 -1.7829 -0.9965 3035607 ChemDiv3_012812 COc1cc(Nc2nc(SCC(=O)c3ccc(O)c(O)c3)nc4ccccc24)cc(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G09 compound treatment 0.137 -0.112 -3.5 0.228 -0.0265 -0.97 -3.1603 -0.8696 3123285 ChemDiv3_012813 COC(=O)c1sc(=S)n(c1N)c2cccc(C)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G10 compound treatment 0.261 0.0121 0.38 0.264 0.00947 0.34 0.5122 0.9988 3123286 ChemDiv3_012814 NC(=O)C1CCN(CC1)C2CCN(CC2)C(=O)c3cccn4c(=O)c5ccc(Cl)cc5nc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G11 compound treatment 0.271 0.0221 0.69 0.248 -0.00653 -0.24 0.3217 0.4391 1224390 ChemDiv3_012815 CCCNC(=O)c1ccc(cc1)n2c(=O)c3ccccc3[nH]c2=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G12 compound treatment 0.261 0.0121 0.38 0.151 -0.104 -3.77 -2.3972 -0.6327 3123287 ChemDiv3_012816 COc1ccc(CCNC(=O)c2ccc3nc4ccc(Cl)cc4c(=O)n3c2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G13 compound treatment 0.246 -0.00288 -0.09 0.243 -0.0115 -0.42 -0.3606 -0.8396 1549323 ChemDiv3_012817 CC(C)CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G14 compound treatment 0.187 -0.0619 -1.94 0.269 0.0145 0.53 -0.9976 -0.4968 1637286 ChemDiv3_012818 CCCN(CCC)c1ncnc2n(ncc12)c3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G15 compound treatment 0.151 -0.0979 -3.06 0.259 0.00447 0.16 -2.0522 -0.6686 1223545 ChemDiv3_012819 COc1ccc(CCNC(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=S)[nH]c3c2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G16 compound treatment 0.243 -0.00588 -0.18 0.254 -5.33E-4 -0.02 -0.1438 -0.7774 3035613 ChemDiv3_012820 OC1(C[N+](=C2SCCCN21)c3ccccc3)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G17 compound treatment 0.244 -0.00488 -0.15 0.186 -0.0685 -2.5 -1.8725 -0.749 1205107 ChemDiv3_012821 NC(=O)C1CCN(CC1)C(=O)c2ccc3c(=O)n(CC=C)c(SCc4ccc(Cl)cc4)nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G18 compound treatment 0.231 -0.0179 -0.56 0.216 -0.0385 -1.4 -1.3879 -0.9188 1343443 ChemDiv3_012822 CC(=O)Nc1ccc(Nc2ncnc3n(cc(c4ccccc4)c23)c5cccc(C)c5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G19 compound treatment 0.206 -0.0429 -1.34 0.223 -0.0315 -1.15 -1.7612 -0.997 3123288 ChemDiv3_012823 Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc4ccccc4F)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G20 compound treatment 0.269 0.0201 0.63 0.245 -0.00953 -0.35 0.2002 0.2782 1495315 ChemDiv3_012824 CCOc1ccc(cc1)n2cc(c3ccccc3)c4c(NC(C)C)ncnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G21 compound treatment 0.132 -0.117 -3.66 0.231 -0.0235 -0.86 -3.1938 -0.8497 3123289 ChemDiv3_012825 Cc1ccc(NC(=O)CCCn2c(=O)c3sccc3[nH]c2=S)cc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G22 compound treatment 0.256 0.00712 0.22 0.265 0.0105 0.38 0.4272 0.9675 3035687 ChemDiv3_012826 COc1cc2CCN(C(COc3cccc(c3)C(F)(F)F)c2cc1OC)C(=O)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G23 mock treatment 0.257 0.00812 0.25 0.273 0.0185 0.67 0.6554 0.9116 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 G24 positive control 0.0 -0.249 -7.79 0.0 -0.255 -9.27 -12.064 -0.9963 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H01 compound treatment 0.186 -0.0629 -1.97 0.248 -0.00653 -0.24 -1.5604 -0.7868 3123290 ChemDiv3_012827 COc1ccc(/C=C\C(=O)Nc2c3CSCc3nn2c4cccc(Cl)c4)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H02 compound treatment 0.251 0.00212 0.07 0.251 -0.00353 -0.13 -0.0439 -0.3032 3035690 ChemDiv3_012828 CCc1ccc(Nc2cc(C(=O)O)c3ccccc3n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H03 compound treatment 0.266 0.0171 0.54 0.142 -0.113 -4.1 -2.5182 -0.6094 3123291 ChemDiv3_012829 CCCN(CCC)CN1N2CCCC(=O)N=C2SC1=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H04 compound treatment 0.242 -0.00688 -0.22 0.229 -0.0255 -0.93 -0.8096 -0.8484 3123292 ChemDiv3_012830 O=C(N1CCc2ccccc2C1)c3ccc4Sc5ccccc5C(=O)Nc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H05 compound treatment 0.219 -0.0299 -0.94 0.212 -0.0425 -1.55 -1.7566 -0.9709 1475413 ChemDiv3_012831 CCOC(=O)CSc1cn(Cc2ccc(Cl)cc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H06 compound treatment 0.262 0.0131 0.41 0.271 0.0165 0.6 0.7146 0.983 3123293 ChemDiv3_012832 CC1=Nc2cc(ccc2Sc3ccc(Br)cc13)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H07 compound treatment 0.269 0.0201 0.63 0.256 0.00147 0.05 0.4834 0.7643 3035696 ChemDiv3_012833 COc1cccc(c1)C(=O)Nc2ccc(cc2)n3nncc3C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H08 compound treatment 0.257 0.00812 0.25 0.273 0.0185 0.67 0.6554 0.9116 3123294 ChemDiv3_012834 Cc1oc(nc1CSCC(=O)O)c2ccccc2Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H09 compound treatment 0.148 -0.101 -3.16 0.207 -0.0475 -1.73 -3.4574 -0.9599 1383351 ChemDiv3_012835 CCOc1ccc(NC(=S)N2CCn3cccc3C2c4ccc(OC)cc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H10 compound treatment 0.265 0.0161 0.5 0.267 0.0125 0.45 0.678 0.9986 3035760 ChemDiv3_012836 OC(=O)CCC(=O)N1CCOc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H11 compound treatment 0.363 0.114 3.57 0.292 0.0375 1.36 3.4916 0.9128 1090057 ChemDiv3_012837 CCN1CSC(=S)N(Cc2ccccc2)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H12 compound treatment 0.241 -0.00788 -0.25 0.233 -0.0215 -0.78 -0.7288 -0.8867 1517623 ChemDiv3_012838 N#Cc1c(sc2CCCCc12)n3cccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H13 compound treatment 0.2 -0.0489 -1.53 0.252 -0.00253 -0.09 -1.1474 -0.7484 1139449 ChemDiv3_012839 COc1ccc(cc1)c2cc(C(=O)Nc3cc(Cl)ccc3OC)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H14 compound treatment 0.146 -0.103 -3.22 0.25 -0.00453 -0.17 -2.3946 -0.7424 1398409 ChemDiv3_012840 Clc1ccc(CCNC(=S)Nc2ccccc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H15 compound treatment 0.273 0.0241 0.76 0.28 0.0255 0.93 1.1899 0.9948 1322442 ChemDiv3_012841 CSc1ccccc1N2C(=O)C3CC=CCC3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H16 compound treatment 0.251 0.00212 0.07 0.262 0.00747 0.27 0.2393 0.8549 1293097 ChemDiv3_012842 CC1CC(C)CN(C1)S(=O)(=O)c2ccc(F)c(c2)C(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H17 compound treatment 0.256 0.00712 0.22 0.196 -0.0585 -2.13 -1.3493 -0.6296 1480085 ChemDiv3_012843 CN(C1CCCCC1)C(=O)c2cccc(c2)N3C(=O)C4C5CC(C=C5)C4C3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H18 compound treatment 0.27 0.0211 0.66 0.257 0.00247 0.09 0.5313 0.7958 3035768 ChemDiv3_012844 OC(=O)/C=C/C(=O)NC1CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H19 compound treatment 0.282 0.0331 1.04 0.263 0.00847 0.31 0.9514 0.8793 1617005 ChemDiv3_012845 CCCCN(C)C(=O)c1cn(CC)c2nc(C)ccc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H20 compound treatment 0.187 -0.0619 -1.94 0.235 -0.0195 -0.71 -1.873 -0.9075 1584474 ChemDiv3_012846 Fc1cccc(NC(=O)c2cc(ccc2F)S(=O)(=O)N3CCCCC3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H21 compound treatment 0.244 -0.00488 -0.15 0.246 -0.00853 -0.31 -0.3276 -0.9465 3035772 ChemDiv3_012847 O=C1OC2(CCCCC2)OC(=O)C1=CNc3nccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H22 compound treatment 0.23 -0.0189 -0.59 0.241 -0.0135 -0.49 -0.7664 -0.9959 1697267 ChemDiv3_012848 Fc1ccc(cc1C(=O)Nc2cc(Cl)cc(Cl)c2)S(=O)(=O)N3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H23 mock treatment 0.227 -0.0219 -0.68 0.266 0.0115 0.42 -0.1891 -0.2358 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 H24 positive control 0.001 -0.248 -7.76 0.0 -0.255 -9.27 -12.0419 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I01 compound treatment 0.228 -0.0209 -0.65 0.199 -0.0555 -2.02 -1.892 -0.8903 3035832 ChemDiv3_012849 O=c1n(CCc2ccccc2)c(=S)[nH]c3ccc(cc13)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I02 compound treatment 0.202 -0.0469 -1.47 0.152 -0.103 -3.73 -3.6778 -0.9168 3123295 ChemDiv3_012850 Clc1ccc(CCNC(=O)CCn2c(=O)c3sccc3[nH]c2=S)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I03 compound treatment 0.273 0.0241 0.76 0.249 -0.00553 -0.2 0.3917 0.501 3123296 ChemDiv3_012851 O=c1n(CCCn2c(SCC#N)nc3ccccc3c2=O)c(SCC#N)nc4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I04 compound treatment 0.258 0.00912 0.29 0.253 -0.00153 -0.06 0.1626 0.5584 3035835 ChemDiv3_012852 CC1CCCCN1CCNc2nc(=S)[nH]c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I05 compound treatment 0.257 0.00812 0.25 0.248 -0.00653 -0.24 0.0117 0.0336 3123297 ChemDiv3_012853 CCCCN(C)C(=O)Cc1ccc(cc1)n2c(=O)c3ccccc3[nH]c2=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I06 compound treatment 0.262 0.0131 0.41 0.27 0.0155 0.56 0.6888 0.988 3035838 ChemDiv3_012854 S=c1nc(NC2CC2)c3ccccc3[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I07 compound treatment 0.261 0.0121 0.38 0.252 -0.00253 -0.09 0.2032 0.5202 3123298 ChemDiv3_012855 COc1cccc(c1)n2c(=S)sc3c(=O)n(c(SCC4OCCO4)nc23)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I08 compound treatment 0.201 -0.0479 -1.5 0.245 -0.00953 -0.35 -1.3055 -0.8484 3035840 ChemDiv3_012856 NC(=O)c1ccc(Nc2nc(=S)[nH]c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I09 compound treatment 0.228 -0.0209 -0.65 0.263 0.00847 0.31 -0.2442 -0.3379 3123299 ChemDiv3_012857 CCOC(=O)c1sc(=S)n(c1N)c2ccc(OC)c(Cl)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I10 compound treatment 0.261 0.0121 0.38 0.196 -0.0585 -2.13 -1.2386 -0.5721 3035842 ChemDiv3_012858 Brc1ccc2nc3c(cccn3c(=O)c2c1)C(=O)N4CCC5(CC4)OCCO5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I11 compound treatment 0.228 -0.0209 -0.65 0.235 -0.0195 -0.71 -0.9651 -0.9991 1739349 ChemDiv3_012859 CCCn1c(=O)c2ccc(cc2[nH]c1=S)C(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I12 compound treatment 0.246 -0.00288 -0.09 0.249 -0.00553 -0.2 -0.2061 -0.9341 3123300 ChemDiv3_012860 Clc1ccc2nc3ccc(cn3c(=O)c2c1)C(=O)NCCN4CCN(CC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I13 compound treatment 0.183 -0.0659 -2.06 0.246 -0.00853 -0.31 -1.6783 -0.8045 1601402 ChemDiv3_012861 COC(CNC(=O)c1cccc(c1)n2c(=O)c3ccc(Cl)cc3[nH]c2=S)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I14 compound treatment 0.223 -0.0259 -0.81 0.273 0.0185 0.67 -0.0975 -0.0926 1450801 ChemDiv3_012862 CCCN(CCC)c1ncnc2n(ncc12)c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I15 compound treatment 0.258 0.00912 0.29 0.277 0.0225 0.82 0.7805 0.9007 1131217 ChemDiv3_012863 Fc1cccc(CSc2nc3ccccc3c(=O)n2CC4CCCO4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I16 compound treatment 0.237 -0.0119 -0.37 0.198 -0.0565 -2.06 -1.7185 -0.8215 3120257 ChemDiv3_012864 CCc1ccc(cc1)[N+]2=C3CCCCN3C(O)(C2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I17 compound treatment 0.257 0.00812 0.25 0.25 -0.00453 -0.17 0.0632 0.2083 3035846 ChemDiv3_012865 Cc1ccccc1N2C(=O)CSC2=C(C#N)C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I18 compound treatment 0.26 0.0111 0.35 0.256 0.00147 0.05 0.2841 0.8061 1262485 ChemDiv3_012866 COCC(C)Nc1ncnc2n(cc(c3ccccc3)c12)c4ccc(C)c(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I19 compound treatment 0.244 -0.00488 -0.15 0.246 -0.00853 -0.31 -0.3276 -0.9465 1515194 ChemDiv3_012867 COC(=O)c1ccccc1NC(=O)CSc2nc3ccsc3c(=O)n2Cc4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I20 compound treatment 0.252 0.00312 0.1 0.25 -0.00453 -0.17 -0.0475 -0.2477 1661054 ChemDiv3_012868 CCOc1ccc(cc1)n2cc(c3ccccc3)c4c(NCC=C)ncnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I21 compound treatment 0.203 -0.0459 -1.44 0.207 -0.0475 -1.73 -2.2396 -0.9957 3036011 ChemDiv3_012869 Fc1ccc(CSc2nc3ccsc3c(=O)n2NC(=O)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I22 compound treatment 0.225 -0.0239 -0.75 0.262 0.00747 0.27 -0.3364 -0.4229 1602477 ChemDiv3_012870 COC(=O)c1ccc(OCC2N(CCc3cc(OC)c(OC)cc23)C(=O)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I23 mock treatment 0.268 0.0191 0.6 0.266 0.0115 0.42 0.7187 0.9845 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 I24 positive control 0.001 -0.248 -7.76 0.0 -0.255 -9.27 -12.0419 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J01 compound treatment 0.242 -0.00688 -0.22 0.183 -0.0715 -2.6 -1.994 -0.7629 1624497 ChemDiv3_012871 CCCCC1CCC(CC1)C(=O)Nc2c3CS(=O)(=O)Cc3nn2c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J02 compound treatment 0.24 -0.00888 -0.28 0.24 -0.0145 -0.53 -0.5707 -0.9548 3120258 ChemDiv3_012872 C(NC1CCCCCC1)c2c[nH]c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J03 compound treatment 0.255 0.00612 0.19 0.244 -0.0105 -0.38 -0.1356 -0.3162 3036016 ChemDiv3_012873 O=C1CCCN2N(CN(Cc3ccccc3)Cc4ccccc4)C(=S)SC2=N1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J04 compound treatment 0.269 0.0201 0.63 0.268 0.0135 0.49 0.7923 0.9923 3120259 ChemDiv3_012874 CCc1ccc(cc1)C2=NNC(=O)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J05 compound treatment 0.22 -0.0289 -0.9 0.198 -0.0565 -2.06 -2.0949 -0.9318 1566087 ChemDiv3_012875 CCn1cc(SCC(=O)N2N=C(CC2c3ccc(C)cc3)c4cccs4)c5ccccc15 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J06 compound treatment 0.279 0.0301 0.94 0.286 0.0315 1.15 1.4772 0.9953 3036021 ChemDiv3_012876 COc1ccccc1S(=O)Cc2ccc(o2)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J07 compound treatment 0.192 -0.0569 -1.78 0.19 -0.0645 -2.35 -2.9209 -0.9907 3120260 ChemDiv3_012877 O=C(Nc1ccc(cc1)n2nncc2c3ccccc3)/C=C/c4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J08 compound treatment 0.259 0.0101 0.32 0.288 0.0335 1.22 1.0858 0.8624 3036025 ChemDiv3_012878 COC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J09 compound treatment 0.229 -0.0199 -0.62 0.224 -0.0305 -1.11 -1.2262 -0.9624 1444272 ChemDiv3_012879 CC(C)(C)NC(=S)N1CCn2cccc2C1c3ccccc3F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J10 compound treatment 0.26 0.0111 0.35 0.222 -0.0325 -1.18 -0.5913 -0.4789 3036028 ChemDiv3_012880 CC1=Nc2cc(ccc2Sc3c(C)ccc(C)c13)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J11 compound treatment 0.36 0.111 3.48 0.37 0.115 4.2 5.4334 0.9956 1076058 ChemDiv3_012881 CC(C)N1CSC(=S)N(Cc2ccccc2)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J12 compound treatment 0.256 0.00712 0.22 0.251 -0.00353 -0.13 0.0668 0.2593 3036093 ChemDiv3_012882 CCOC(=O)C1CCN(CC1)C(=O)c2cnn(c2n3cccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J13 compound treatment 0.232 -0.0169 -0.53 0.245 -0.00953 -0.35 -0.6191 -0.9792 1166978 ChemDiv3_012883 Fc1ccc(NC(=O)c2cc(nc3ccccc23)N4CCN(CC4)c5ccc(F)cc5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J14 compound treatment 0.214 -0.0349 -1.09 0.228 -0.0265 -0.97 -1.4554 -0.9981 1351529 ChemDiv3_012884 C=CCN(C(=O)CSc1nc2[nH]ncc2c(=O)n1c3cccc4ccccc34)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J15 compound treatment 0.264 0.0151 0.47 0.201 -0.0535 -1.95 -1.0434 -0.5202 1509996 ChemDiv3_012885 COC(=O)c1ccccc1NC(=O)C2CCCCC2C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J16 compound treatment 0.258 0.00912 0.29 0.297 0.0425 1.55 1.2954 0.8238 1120274 ChemDiv3_012886 COC(CNC(=O)c1cc(ccc1F)S(=O)(=O)N2CC(C)CC(C)C2)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J17 compound treatment 0.257 0.00812 0.25 0.234 -0.0205 -0.75 -0.3488 -0.4416 1592909 ChemDiv3_012887 CC1CCCCC1NC(=O)c2cccc(c2)N3C(=O)C4C5CC(C=C5)C4C3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J18 compound treatment 0.261 0.0121 0.38 0.246 -0.00853 -0.31 0.0488 0.0994 1694150 ChemDiv3_012888 CCc1ccccc1n2c(SCc3cc(=O)n4ccccc4n3)nc5[nH]ncc5c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J19 compound treatment 0.243 -0.00588 -0.18 0.253 -0.00153 -0.06 -0.1696 -0.882 1549433 ChemDiv3_012889 CCN(CC)S(=O)(=O)c1ccc(Cc2ccc(cc2)S(=O)(=O)N(CC)CC)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J20 compound treatment 0.264 0.0151 0.47 0.255 4.67E-4 0.02 0.3469 0.732 3120261 ChemDiv3_012890 N=c1[nH]c(SCc2cc(=O)n3ccccc3n2)ncc1C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J21 compound treatment 0.213 -0.0359 -1.12 0.254 -5.33E-4 -0.02 -0.8081 -0.7192 1483711 ChemDiv3_012891 O=C(CSc1ncccc1C(=O)N2CCC(Cc3ccccc3)CC2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J22 compound treatment 0.256 0.00712 0.22 0.274 0.0195 0.71 0.659 0.8868 3036105 ChemDiv3_012892 NC(CSCc1ccccc1Cl)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J23 mock treatment 0.257 0.00812 0.25 0.259 0.00447 0.16 0.2949 0.9766 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 J24 positive control 0.002 -0.247 -7.73 0.002 -0.253 -9.2 -11.9683 -0.9963 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K01 compound treatment 0.221 -0.0279 -0.87 0.227 -0.0275 -1.0 -1.3261 -0.9976 3120262 ChemDiv3_012893 COc1ccc(Cn2c(SCC#N)nc3ccc(cc3c2=O)N4CCOCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K02 compound treatment 0.267 0.0181 0.57 0.294 0.0395 1.44 1.4175 0.9174 3035553 ChemDiv3_012894 CCC(Sc1nc2ccsc2c(=O)n1C3CC3)C(=O)Nc4ccc(CC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K03 compound treatment 0.27 0.0211 0.66 0.249 -0.00553 -0.2 0.3253 0.4704 3120263 ChemDiv3_012895 O=C(Cc1ccc(cc1)n2c(=O)c3ccccc3[nH]c2=S)NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K04 compound treatment 0.24 -0.00888 -0.28 0.235 -0.0195 -0.71 -0.6994 -0.916 3120264 ChemDiv3_012896 CCN(CCCNc1nc(=S)[nH]c2ccccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K05 compound treatment 0.284 0.0351 1.1 0.283 0.0285 1.04 1.5107 0.9996 3035557 ChemDiv3_012897 CCOC(=O)c1sc2nc(SCC(=O)C(C)(C)C)n(Cc3ccccc3Cl)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K06 compound treatment 0.175 -0.0739 -2.31 0.182 -0.0725 -2.64 -3.5033 -0.9978 1521442 ChemDiv3_012898 Clc1ccccc1CSc2nc(NCC3CCCO3)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K07 compound treatment 0.171 -0.0779 -2.44 0.214 -0.0405 -1.48 -2.7679 -0.9711 3120265 ChemDiv3_012899 CCOC(=O)CSc1nc2n(c3ccccc3C)c(=S)sc2c(=O)n1c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K08 compound treatment 0.236 -0.0129 -0.4 0.239 -0.0155 -0.57 -0.685 -0.9862 3035617 ChemDiv3_012900 Cc1ccc(CNC(=O)C2CCC(CNc3nc(=S)[nH]c4ccccc34)CC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K09 compound treatment 0.235 -0.0139 -0.43 0.221 -0.0335 -1.22 -1.1706 -0.9032 3120266 ChemDiv3_012901 COC(=O)c1sc(=S)n(c1N)c2cc(OC)ccc2OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K10 compound treatment 0.275 0.0261 0.82 0.252 -0.00253 -0.09 0.5132 0.6234 3120267 ChemDiv3_012902 Brc1ccc2nc3c(cccn3c(=O)c2c1)C(=O)NC4CCCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K11 compound treatment 0.25 0.00112 0.04 0.259 0.00447 0.16 0.1399 0.8408 1528121 ChemDiv3_012903 COc1ccc(CNC(=O)Cn2c(=O)c3ccccc3[nH]c2=S)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K12 compound treatment 0.224 -0.0249 -0.78 0.245 -0.00953 -0.35 -0.7962 -0.9337 3120268 ChemDiv3_012904 CCOC(=O)c1sc2nc3SCC(=Nn3c(=O)c2c1C)c4cc5cc(Cl)ccc5oc4=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K13 compound treatment 0.245 -0.00388 -0.12 0.237 -0.0175 -0.64 -0.5372 -0.8267 3035625 ChemDiv3_012905 O=C(N1CCNCC1)c2ccc3c(=O)n(Cc4ccc5OCOc5c4)c(=S)[nH]c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K14 compound treatment 0.26 0.0111 0.35 0.267 0.0125 0.45 0.5673 0.9915 1489972 ChemDiv3_012906 CC(C)CN(CC(C)C)c1ncnc2n(ncc12)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K15 compound treatment 0.252 0.00312 0.1 0.234 -0.0205 -0.75 -0.4595 -0.6094 1732204 ChemDiv3_012907 CCOC(=O)CSc1nc2cc(ccc2c(=O)n1CC=C)C(=O)NCc3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K16 compound treatment 0.269 0.0201 0.63 0.276 0.0215 0.78 0.9983 0.9943 1721842 ChemDiv3_012908 CC(C)CNc1ncnc2n(cc(c3ccccc3)c12)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K17 compound treatment 0.246 -0.00288 -0.09 0.234 -0.0205 -0.75 -0.5923 -0.7866 3120452 ChemDiv3_012909 Cc1ccccc1CSC(=C(C#N)C(=O)NCc2ccco2)SCc3ccccc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K18 compound treatment 0.185 -0.0639 -2.0 0.217 -0.0375 -1.37 -2.3807 -0.9828 1324880 ChemDiv3_012910 Cc1ccc(cc1Cl)n2cc(c3ccccc3)c4c(NN5CCOCC5)ncnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K19 compound treatment 0.245 -0.00388 -0.12 0.236 -0.0185 -0.67 -0.563 -0.8211 3035701 ChemDiv3_012911 CCCCn1c(SCC(=O)c2ccccc2)nc3ccsc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K20 compound treatment 0.24 -0.00888 -0.28 0.246 -0.00853 -0.31 -0.4162 -0.9985 3120453 ChemDiv3_012912 FC(F)(F)c1cccc(c1)n2cc(c3ccccc3)c4c(NCC=C)ncnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K21 compound treatment 0.221 -0.0279 -0.87 0.248 -0.00653 -0.24 -0.7854 -0.8682 3035705 ChemDiv3_012913 COc1ccc(NC(=O)C2CCC(Cn3c(=O)c4sccc4[nH]c3=S)CC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K22 compound treatment 0.263 0.0141 0.44 0.272 0.0175 0.64 0.7625 0.9842 1400316 ChemDiv3_012914 COc1cc2CCN(C(COc3cc(C)cc(C)c3)c2cc1OC)C(=O)Cc4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K23 mock treatment 0.267 0.0181 0.57 0.27 0.0155 0.56 0.7995 1.0 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 K24 positive control 0.002 -0.247 -7.73 0.001 -0.254 -9.23 -11.994 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L01 compound treatment 0.219 -0.0299 -0.94 0.253 -0.00153 -0.06 -0.701 -0.748 1372066 ChemDiv3_012915 COc1cc(cc(OC)c1OC)C(=O)Nc2c3CS(=O)(=O)Cc3nn2c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L02 compound treatment 0.259 0.0101 0.32 0.258 0.00347 0.13 0.3134 0.9185 3035708 ChemDiv3_012916 OC(=O)c1cccc(c1)N2CCCC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L03 compound treatment 0.263 0.0141 0.44 0.244 -0.0105 -0.38 0.0416 0.071 3035709 ChemDiv3_012917 CC1CCN(CN2N3CCCC(=O)N=C3SC2=S)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L04 compound treatment 0.274 0.0251 0.79 0.269 0.0145 0.53 0.9288 0.981 3120454 ChemDiv3_012918 COC(=O)c1cn(CC=C)c2ccc(cc2c1=O)S(=O)(=O)N3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L05 compound treatment 0.241 -0.00788 -0.25 0.241 -0.0135 -0.49 -0.5228 -0.9488 1237033 ChemDiv3_012919 CCCn1cc(SCC(=O)N2CCc3ccccc23)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L06 compound treatment 0.199 -0.0499 -1.56 0.237 -0.0175 -0.64 -1.5558 -0.9221 3120455 ChemDiv3_012920 CCOC(=O)c1cn(CC)c2ccc(cc2c1=O)S(=O)(=O)N3CCc4ccccc4C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L07 compound treatment 0.246 -0.00288 -0.09 0.239 -0.0155 -0.57 -0.4636 -0.8095 1394940 ChemDiv3_012921 Fc1cccc(F)c1C(=O)Nc2ccc(cc2)n3nncc3c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L08 compound treatment 0.261 0.0121 0.38 0.229 -0.0255 -0.93 -0.3889 -0.3873 3120456 ChemDiv3_012922 Cc1ccsc1c2nc(CSCC(=O)O)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L09 compound treatment 0.226 -0.0229 -0.72 0.238 -0.0165 -0.6 -0.9322 -0.9963 1398310 ChemDiv3_012923 COc1ccc(OC)c(c1)C2N(CCn3cccc23)C(=S)NC(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L10 compound treatment 0.267 0.0181 0.57 0.277 0.0225 0.82 0.9798 0.984 3120457 ChemDiv3_012924 Cc1ccc(cc1)C(=O)C2COC(=O)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L11 compound treatment 0.376 0.127 3.98 0.415 0.16 5.84 6.9463 0.9825 1569910 ChemDiv3_012925 S=C1SCN(CCN2CCOCC2)CN1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L12 compound treatment 0.233 -0.0159 -0.5 0.256 0.00147 0.05 -0.3137 -0.6275 3120458 ChemDiv3_012926 CC(C)(C)NC(=O)c1sccc1C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L13 compound treatment 0.274 0.0251 0.79 0.258 0.00347 0.13 0.6456 0.8102 1726587 ChemDiv3_012927 CC1C=CCC2C1C(=O)N(C2=O)c3ccc4CCCc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L14 compound treatment 0.271 0.0221 0.69 0.195 -0.0595 -2.17 -1.0429 -0.4583 3035783 ChemDiv3_012928 COC(=O)c1cnn(C(=O)c2ccccc2Br)c1N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L15 compound treatment 0.248 -8.75E-4 -0.03 0.249 -0.00553 -0.2 -0.1618 -0.7959 3120459 ChemDiv3_012929 COc1cc(cc(OC)c1OC)c2noc(n2)c3c(C)onc3c4ccccc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L16 compound treatment 0.265 0.0161 0.5 0.274 0.0195 0.71 0.8582 0.9862 1153972 ChemDiv3_012930 COc1ccc(cc1)S(=O)(=O)NCCC(=O)NC2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L17 compound treatment 0.254 0.00512 0.16 0.238 -0.0165 -0.6 -0.3122 -0.5011 1451179 ChemDiv3_012931 O=C(NCCc1ccccc1)c2cccc(c2)N3C(=O)C4CC=CCC4C3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L18 compound treatment 0.229 -0.0199 -0.62 0.258 0.00347 0.13 -0.3508 -0.5524 1630411 ChemDiv3_012932 CCc1ccccc1n2c(SCC(=O)N3CCCC3)nc4[nH]ncc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L19 compound treatment 0.257 0.00812 0.25 0.245 -0.00953 -0.35 -0.0655 -0.1523 1662144 ChemDiv3_012933 O=S(=O)(N1CCCCC1)c2ccc(Cc3ccc(cc3)S(=O)(=O)N4CCCCC4)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L20 compound treatment 0.24 -0.00888 -0.28 0.258 0.00347 0.13 -0.1073 -0.3514 3036993 ChemDiv3_012934 CC(=O)N/C(=C/c1ccccc1Br)/C(=O)NCc2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L21 compound treatment 0.247 -0.00188 -0.06 0.246 -0.00853 -0.31 -0.2612 -0.8261 1495909 ChemDiv3_012935 COc1ccc(cc1)c2nc3cc(C)ccc3o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L22 compound treatment 0.243 -0.00588 -0.18 0.252 -0.00253 -0.09 -0.1953 -0.949 1381633 ChemDiv3_012936 CC(C)c1ccc(NC(=O)c2cc(ccc2F)S(=O)(=O)N(CC=C)c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L23 mock treatment 0.259 0.0101 0.32 0.208 -0.0465 -1.69 -0.9739 -0.565 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 L24 positive control 0.005 -0.244 -7.64 0.001 -0.254 -9.23 -11.9276 -0.9956 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M01 compound treatment 0.218 -0.0309 -0.97 0.233 -0.0215 -0.78 -1.2381 -0.9946 3120460 ChemDiv3_012937 O=c1n(CCc2ccccc2)c(SCC#N)nc3ccc(cc13)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M02 compound treatment 0.236 -0.0129 -0.4 0.237 -0.0175 -0.64 -0.7365 -0.9754 3036994 ChemDiv3_012938 CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc3ccsc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M03 compound treatment 0.263 0.0141 0.44 0.247 -0.00753 -0.27 0.1188 0.2283 3120461 ChemDiv3_012939 O=C(Cc1ccc(cc1)n2c(=O)c3ccccc3[nH]c2=S)NCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M04 compound treatment 0.245 -0.00388 -0.12 0.24 -0.0145 -0.53 -0.46 -0.8473 3036995 ChemDiv3_012940 CCC1CCCCN1CCCNc2nc(=S)[nH]c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M05 compound treatment 0.267 0.0181 0.57 0.258 0.00347 0.13 0.4906 0.8438 1713525 ChemDiv3_012941 CCOC(=O)c1sc2nc(SCc3cccc(Cl)c3)n(Cc4cccs4)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M06 compound treatment 0.205 -0.0439 -1.37 0.226 -0.0285 -1.04 -1.7061 -0.9905 1497467 ChemDiv3_012942 Cc1ccc(CNC(=O)CSc2nc(NC3CCCCC3)c4ccccc4n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M07 compound treatment 0.185 -0.0639 -2.0 0.195 -0.0595 -2.17 -2.9471 -0.9992 3036996 ChemDiv3_012943 Cc1cc(ccc1Cl)n2c(=S)sc3c(=O)n(c(SCC#N)nc23)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M08 compound treatment 0.155 -0.0939 -2.94 0.13 -0.125 -4.53 -5.2849 -0.978 3120462 ChemDiv3_012944 Clc1cccc(CNC(=O)Cc2csc(Nc3nc(=S)[nH]c4ccccc34)n2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M09 compound treatment 0.234 -0.0149 -0.47 0.259 0.00447 0.16 -0.2144 -0.4345 1871501 ChemDiv3_012945 COc1cc2[nH]c(=S)n(CCc3ccccc3)c(=O)c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M10 compound treatment 0.251 0.00212 0.07 0.262 0.00747 0.27 0.2393 0.8549 3120463 ChemDiv3_012946 CCOC(=O)N1CCN(CC1)C(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M11 compound treatment 0.202 -0.0469 -1.47 0.269 0.0145 0.53 -0.6654 -0.4267 1644897 ChemDiv3_012947 CCCn1c(=O)c2ccc(cc2[nH]c1=S)C(=O)N3CC(C)CC(C)C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M12 compound treatment 0.255 0.00612 0.19 0.253 -0.00153 -0.06 0.0961 0.4813 1480601 ChemDiv3_012948 CC(C)(C)Nc1ncnc2n(ncc12)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M13 compound treatment 0.162 -0.0869 -2.72 0.174 -0.0805 -2.93 -3.9971 -0.9993 3120464 ChemDiv3_012949 CN(C)CCNC(=O)c1ccc2c(=O)n(Cc3ccc4OCOc4c3)c(=S)[nH]c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M14 compound treatment 0.276 0.0271 0.85 0.201 -0.0535 -1.95 -0.7777 -0.3658 1601359 ChemDiv3_012950 CC(C)CN(CC(C)C)c1ncnc2n(ncc12)c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M15 compound treatment 0.26 0.0111 0.35 0.272 0.0175 0.64 0.696 0.9599 1137565 ChemDiv3_012951 C=CCn1c(SCC(=O)N2CCCC2)nc3cc(ccc3c1=O)C(=O)NCC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M16 compound treatment 0.254 0.00512 0.16 0.272 0.0175 0.64 0.5632 0.8586 3036997 ChemDiv3_012952 Clc1ccc(cc1)n2cc(c3ccccc3)c4c(NCCCN5CCOCC5)ncnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M17 compound treatment 0.205 -0.0439 -1.37 0.245 -0.00953 -0.35 -1.2169 -0.8588 3120465 ChemDiv3_012953 CCSC(=C(C#N)C(=O)Nc1ccccc1)SCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M18 compound treatment 0.257 0.00812 0.25 0.251 -0.00353 -0.13 0.0889 0.3119 1271088 ChemDiv3_012954 Clc1cccc(c1)n2cc(c3ccccc3)c4c(NCC5CCCO5)ncnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M19 compound treatment 0.26 0.0111 0.35 0.248 -0.00653 -0.24 0.0781 0.1852 3036998 ChemDiv3_012955 CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc3ccsc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M20 compound treatment 0.224 -0.0249 -0.78 0.254 -5.33E-4 -0.02 -0.5645 -0.7245 1672786 ChemDiv3_012956 CCN1CCN(CC1)c2ncnc3n(cc(c4ccccc4)c23)c5ccc(Cl)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M21 compound treatment 0.259 0.0101 0.32 0.256 0.00147 0.05 0.262 0.8147 3120466 ChemDiv3_012957 CCC(C)NC(=O)CSc1nc2ccsc2c(=O)n1NC(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M22 compound treatment 0.224 -0.0249 -0.78 0.239 -0.0155 -0.57 -0.9507 -0.9876 1269342 ChemDiv3_012958 COc1ccc(OCC2N(CCc3cc(OC)c(OC)cc23)C(=O)Nc4ccc(Cl)cc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M23 mock treatment 0.2 -0.0489 -1.53 0.207 -0.0475 -1.73 -2.306 -0.9981 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 M24 positive control 0.004 -0.245 -7.67 -0.001 -0.256 -9.3 -12.0012 -0.9954 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N01 compound treatment 0.229 -0.0199 -0.62 0.249 -0.00553 -0.2 -0.5825 -0.8905 1313230 ChemDiv3_012959 Fc1ccc(cc1)n2nc3CS(=O)(=O)Cc3c2NC(=O)COc4ccc5ccccc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N02 compound treatment 0.258 0.00912 0.29 0.261 0.00647 0.24 0.3685 0.9954 3036999 ChemDiv3_012960 CCC(=O)Nc1cc(ccc1Sc2ccc(OC)cc2)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N03 compound treatment 0.282 0.0331 1.04 0.268 0.0135 0.49 1.0802 0.9415 1567205 ChemDiv3_012961 COc1ccc(CCNC(=O)CSc2cn(Cc3ccc(F)cc3)c4ccccc24)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N04 compound treatment 0.278 0.0291 0.91 0.271 0.0165 0.6 1.0689 0.9793 3037000 ChemDiv3_012962 Cc1ccc(CN2CCCNC2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N05 compound treatment 0.147 -0.102 -3.19 0.162 -0.0925 -3.37 -4.6382 -0.9996 1421939 ChemDiv3_012963 CCCn1cc(SCC(=O)N2N=C(CC2c3ccc(OC)cc3)c4cccs4)c5ccccc15 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N06 compound treatment 0.262 0.0131 0.41 0.286 0.0315 1.15 1.1008 0.9043 3037001 ChemDiv3_012964 CCN(CC)S(=O)(=O)c1ccc2n(CC=C)cc(C(=O)OC)c(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N07 compound treatment 0.229 -0.0199 -0.62 0.216 -0.0385 -1.4 -1.4322 -0.9331 3120648 ChemDiv3_012965 CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2ccc(cc2)n3nncc3c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N08 compound treatment 0.271 0.0221 0.69 0.236 -0.0185 -0.67 0.0127 0.0132 3037002 ChemDiv3_012966 COc1cccc(c1)c2nc(CS(=O)CC(=O)O)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N09 compound treatment 0.208 -0.0409 -1.28 0.226 -0.0285 -1.04 -1.6397 -0.9946 1586522 ChemDiv3_012967 S=C(NC1CCCCC1)N2CCn3cccc3C2c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N10 compound treatment 0.274 0.0251 0.79 0.284 0.0295 1.07 1.315 0.9884 3037003 ChemDiv3_012968 CC1CCN(CC1)c2nnc(N)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N11 compound treatment 0.207 -0.0419 -1.31 0.272 0.0175 0.64 -0.4775 -0.3276 3120649 ChemDiv3_012969 CN(CCC#N)S(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N12 compound treatment 0.271 0.0221 0.69 0.246 -0.00853 -0.31 0.2702 0.3558 3037004 ChemDiv3_012970 OC(=O)c1nsc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N13 compound treatment 0.281 0.0321 1.01 0.278 0.0235 0.85 1.3155 0.9967 1313548 ChemDiv3_012971 CC1C=CCC2C1C(=O)N(C2=O)c3cccc(O)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N14 compound treatment 0.27 0.0211 0.66 0.253 -0.00153 -0.06 0.4283 0.6451 1622154 ChemDiv3_012972 Clc1cccc(c1)N2CCN(CC2)C(=O)CCN3C(=O)c4ccccc4C3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N15 compound treatment 0.274 0.0251 0.79 0.271 0.0165 0.6 0.9803 0.991 3120650 ChemDiv3_012973 Brc1ccc(cc1)C(=O)NN2S(=O)(=O)c3ccccc3S2(=O)=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N16 compound treatment 0.271 0.0221 0.69 0.284 0.0295 1.07 1.2486 0.9776 1382984 ChemDiv3_012974 OC(=O)CCNS(=O)(=O)c1ccc(Br)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N17 compound treatment 0.177 -0.0719 -2.25 0.238 -0.0165 -0.6 -2.0171 -0.8658 1368603 ChemDiv3_012975 CN(C1CCCCC1)C(=O)c2ccc3C(=O)N(CCC4=CCCCC4)C(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N18 compound treatment 0.277 0.0281 0.88 0.265 0.0105 0.38 0.8922 0.9298 1468722 ChemDiv3_012976 Brc1ccc(o1)C(=O)NCCC(=O)NC2CCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N19 compound treatment 0.205 -0.0439 -1.37 0.226 -0.0285 -1.04 -1.7061 -0.9905 1444512 ChemDiv3_012977 CC(C)CCNS(=O)(=O)c1ccc(cc1)c2ccc(cc2)S(=O)(=O)NCCC(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N20 compound treatment 0.273 0.0241 0.76 0.259 0.00447 0.16 0.6492 0.8401 3120651 ChemDiv3_012978 CC(=O)N/C(=C/c1ccccc1Br)/C(=O)NC2CCCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N21 compound treatment 0.263 0.0141 0.44 0.263 0.00847 0.31 0.5307 0.9844 3037005 ChemDiv3_012979 OC(=O)c1cc(Sc2ccccc2)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N22 compound treatment 0.243 -0.00588 -0.18 0.239 -0.0155 -0.57 -0.53 -0.8911 1516541 ChemDiv3_012980 CCc1ccccc1NC(=O)CCSc2nc3n[nH]c(C)c3c(=N)n2c4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N23 mock treatment 0.224 -0.0249 -0.78 0.256 0.00147 0.05 -0.513 -0.6571 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 N24 positive control 0.002 -0.247 -7.73 -0.012 -0.267 -9.7 -12.3287 -0.9936 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O01 compound treatment 0.242 -0.00688 -0.22 0.257 0.00247 0.09 -0.0887 -0.3803 3120652 ChemDiv3_012981 Fc1ccc(CSc2nc3ccc(cc3c(=O)n2CCc4ccccc4)N5CCOCC5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O02 compound treatment 0.256 0.00712 0.22 0.253 -0.00153 -0.06 0.1183 0.5143 3037006 ChemDiv3_012982 O=C(CSc1nc2ccsc2c(=O)n1Cc3ccccn3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O03 compound treatment 0.265 0.0161 0.5 0.25 -0.00453 -0.17 0.2403 0.4524 3120653 ChemDiv3_012983 O=C(Cc1ccc(cc1)n2c(=O)c3ccccc3[nH]c2=S)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O04 compound treatment 0.248 -8.75E-4 -0.03 0.254 -5.33E-4 -0.02 -0.0331 -0.9858 3037007 ChemDiv3_012984 Fc1ccccc1N2CCN(CCCNc3nc(=S)[nH]c4ccccc34)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O05 compound treatment 0.24 -0.00888 -0.28 0.249 -0.00553 -0.2 -0.339 -0.9875 3120654 ChemDiv3_012985 CN(C)C(=O)c1sc2[nH]c(=S)n(CCc3ccc(Cl)cc3)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O06 compound treatment 0.26 0.0111 0.35 0.263 0.00847 0.31 0.4643 0.9981 1227465 ChemDiv3_012986 COc1ccc(CCNc2nc(SCC(=O)c3ccc(F)cc3)nc4ccccc24)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O07 compound treatment 0.197 -0.0519 -1.62 0.194 -0.0605 -2.2 -2.7072 -0.9887 3037008 ChemDiv3_012987 CCc1ccc(cc1)n2c(=S)sc3c(=O)n(c(SCC#N)nc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O08 compound treatment 0.163 -0.0859 -2.69 0.181 -0.0735 -2.68 -3.7947 -1.0 3120655 ChemDiv3_012988 Clc1cccc(c1)N2CCN(CC2)C(=O)Cc3csc(Nc4nc(=S)[nH]c5ccccc45)n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O09 compound treatment 0.247 -0.00188 -0.06 0.278 0.0235 0.85 0.5627 0.657 1071880 ChemDiv3_012989 CC(C)n1c(=O)c2ccccc2[nH]c1=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O10 compound treatment 0.222 -0.0269 -0.84 0.274 0.0195 0.71 -0.0939 -0.0853 3037009 ChemDiv3_012990 CC(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O11 compound treatment 0.26 0.0111 0.35 0.267 0.0125 0.45 0.5673 0.9915 1237773 ChemDiv3_012991 O=C(NCc1ccco1)c2ccc(cc2)n3c(=O)c4ccccc4[nH]c3=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O12 compound treatment 0.274 0.0251 0.79 0.264 0.00947 0.34 0.8001 0.9314 1672781 ChemDiv3_012992 COc1ccc(cc1)n2ncc3c(NCCc4ccccc4)ncnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O13 compound treatment 0.283 0.0341 1.07 0.216 -0.0385 -1.4 -0.2365 -0.1341 1392339 ChemDiv3_012993 COC(CNC(=O)c1ccc2c(=O)n(Cc3ccccc3OC)c(=S)[nH]c2c1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O14 compound treatment 0.267 0.0181 0.57 0.255 4.67E-4 0.02 0.4133 0.728 1445000 ChemDiv3_012994 COc1ccc(cc1)n2ncc3c(ncnc23)N(Cc4ccccc4)Cc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O15 compound treatment 0.237 -0.0119 -0.37 0.237 -0.0175 -0.64 -0.7144 -0.9669 1209971 ChemDiv3_012995 Clc1ccc(CSc2nc3cc(ccc3c(=O)n2CC=C)C(=O)NCc4ccco4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O16 compound treatment 0.226 -0.0229 -0.72 0.285 0.0305 1.11 0.2779 0.2105 1123451 ChemDiv3_012996 CCCNc1ncnc2n(cc(c3ccccc3)c12)c4ccc(OC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O17 compound treatment 0.246 -0.00288 -0.09 0.235 -0.0195 -0.71 -0.5666 -0.7903 1375674 ChemDiv3_012997 Cc1ccccc1CSc2nc3ccsc3c(=O)n2Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O18 compound treatment 0.269 0.0201 0.63 0.263 0.00847 0.31 0.6636 0.9459 1255048 ChemDiv3_012998 Fc1ccc(cc1)n2cc(c3ccccc3)c4c(NCCC5=CCCCC5)ncnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O19 compound treatment 0.253 0.00412 0.13 0.269 0.0145 0.53 0.4638 0.8552 1325665 ChemDiv3_012999 CCC(C)NC(=O)CSc1nc2ccsc2c(=O)n1c3cccc(Cl)c3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O20 compound treatment 0.222 -0.0269 -0.84 0.206 -0.0485 -1.77 -1.8446 -0.9424 1303433 ChemDiv3_013000 COc1ccc(cc1)n2cc(c3ccccc3)c4c(ncnc24)N5CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O21 compound treatment 0.263 0.0141 0.44 0.262 0.00747 0.27 0.505 0.9727 3037010 ChemDiv3_013001 OC(=O)C1CCC(Cn2c(SCc3ccccc3Cl)nc4ccsc4c2=O)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O22 compound treatment 0.232 -0.0169 -0.53 0.235 -0.0195 -0.71 -0.8766 -0.9893 3120656 ChemDiv3_013002 COc1ccccc1OCC2N(CCc3cc(OC)c(OC)cc23)C(=O)/C=C/c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O23 mock treatment 0.266 0.0171 0.54 0.27 0.0155 0.56 0.7774 0.9997 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 O24 positive control 0.002 -0.247 -7.73 0.001 -0.254 -9.23 -11.994 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P01 compound treatment 0.251 0.00212 0.07 0.251 -0.00353 -0.13 -0.0439 -0.3032 3120657 ChemDiv3_013003 COc1ccc(cc1)n2nc3CS(=O)(=O)Cc3c2NC(=O)/C=C\c4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P02 compound treatment 0.271 0.0221 0.69 0.265 0.0105 0.38 0.7594 0.9604 3037011 ChemDiv3_013004 CCOC(=O)/C=C(\C)/Nc1ccc(CC)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P03 compound treatment 0.272 0.0231 0.72 0.253 -0.00153 -0.06 0.4726 0.6507 1525140 ChemDiv3_013005 Cc1cc(NC(=O)CSc2cn(Cc3ccc(F)cc3)c4ccccc24)no1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P04 compound treatment 0.271 0.0221 0.69 0.273 0.0185 0.67 0.9654 0.9999 3037166 ChemDiv3_013006 CCOC(=O)CCN1N=C(CCC1=O)c2ccc(CC)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P05 compound treatment 0.233 -0.0159 -0.5 0.234 -0.0205 -0.75 -0.8802 -0.9803 1474541 ChemDiv3_013007 CCCn1cc(SCC(=O)Nc2sc3CCCc3c2C(=O)OCC)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P06 compound treatment 0.283 0.0341 1.07 0.29 0.0355 1.29 1.6688 0.9956 3037225 ChemDiv3_013008 CCN(CC)S(=O)(=O)c1ccc2n(C)cc(C(=O)O)c(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P07 compound treatment 0.232 -0.0169 -0.53 0.22 -0.0345 -1.26 -1.2628 -0.9258 3037227 ChemDiv3_013009 O=C(Nc1ccc(cc1)n2nncc2c3ccccc3)c4ccc(cc4)S(=O)(=O)N5CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P08 compound treatment 0.257 0.00812 0.25 0.27 0.0155 0.56 0.5781 0.9355 1079745 ChemDiv3_013010 c1ccc(cc1)c2n[nH]c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P09 compound treatment 0.185 -0.0639 -2.0 0.202 -0.0525 -1.91 -2.7669 -0.9998 1377188 ChemDiv3_013011 Cc1cccc(NC(=S)N2CCn3cccc3C2c4cccs4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P10 compound treatment 0.2 -0.0489 -1.53 0.28 0.0255 0.93 -0.4265 -0.2383 3037229 ChemDiv3_013012 COC(=O)c1cc2CS(=O)Cc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P11 compound treatment 0.259 0.0101 0.32 0.272 0.0175 0.64 0.6739 0.9483 3037231 ChemDiv3_013013 COc1ccccc1N2CCN(CC2)S(=O)(=O)c3ccc4[nH]cc(C(=O)O)c(=O)c4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P12 compound treatment 0.279 0.0301 0.94 0.261 0.00647 0.24 0.8335 0.8573 3037232 ChemDiv3_013014 CCOC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P13 compound treatment 0.277 0.0281 0.88 0.2 -0.0545 -1.99 -0.7813 -0.3597 1140560 ChemDiv3_013015 Clc1ccccc1CN2C(=O)C3C4CC(C=C4)C3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P14 compound treatment 0.28 0.0311 0.97 0.27 0.0155 0.56 1.0874 0.966 1169032 ChemDiv3_013016 COc1cc(cc(OC)c1OC)C(=O)NCCC(=O)N2CCN(C)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P15 compound treatment 0.198 -0.0509 -1.59 0.195 -0.0595 -2.17 -2.6593 -0.9885 3037235 ChemDiv3_013017 Cc1ccc2-c3cc(cn3CCn12)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P16 compound treatment 0.208 -0.0409 -1.28 0.288 0.0335 1.22 -0.0434 -0.0246 1441240 ChemDiv3_013018 Brc1ccc(cc1)S(=O)(=O)NCCC(=O)NC2CCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P17 compound treatment 0.262 0.0131 0.41 0.254 -5.33E-4 -0.02 0.2769 0.6729 1709137 ChemDiv3_013019 CC1CCN(CC1)C(=O)c2ccc3C(=O)N(CCC4=CCCCC4)C(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P18 compound treatment 0.279 0.0301 0.94 0.265 0.0105 0.38 0.9365 0.9205 3120838 ChemDiv3_013020 CC1CCCCC1NC(=O)/C(=C/c2ccccc2)/NC(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P19 compound treatment 0.274 0.0251 0.79 0.268 0.0135 0.49 0.903 0.9741 1406386 ChemDiv3_013021 CN(Cc1ccccc1)C(=O)c2c[nH]c3ccc(cc3c2=O)S(=O)(=O)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P20 compound treatment 0.238 -0.0109 -0.34 0.23 -0.0245 -0.89 -0.8725 -0.9126 1686034 ChemDiv3_013022 Fc1ccc(cc1C(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P21 compound treatment 0.261 0.0121 0.38 0.257 0.00247 0.09 0.332 0.8509 3037239 ChemDiv3_013023 CCc1ccc2nc(N)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P22 compound treatment 0.189 -0.0599 -1.87 0.215 -0.0395 -1.44 -2.3436 -0.9915 1686507 ChemDiv3_013024 CCCN(CCC)S(=O)(=O)c1ccc(F)c(c1)C(=O)Nc2cc(C)ccc2OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P23 mock treatment 0.265 0.0161 0.5 0.265 0.0105 0.38 0.6265 0.9904 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2037 P24 positive control 0.001 -0.248 -7.76 0.002 -0.253 -9.2 -11.9904 -0.9964 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A01 compound treatment 0.207 -0.0547 -1.71 0.25 2.67E-4 0.01 -1.205 -0.7031 1352680 ChemDiv3_013025 CCOC(=O)C1CCN(CC1)C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A02 compound treatment 0.217 -0.0447 -1.4 0.237 -0.0127 -0.46 -1.3183 -0.8935 3037241 ChemDiv3_013026 COc1ccccc1CNC(=O)c2ccc3nc4SCCc4cc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A03 compound treatment 0.271 0.00927 0.29 0.257 0.00727 0.26 0.3923 0.9989 1451293 ChemDiv3_013027 CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC2CCC(CC2)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A04 compound treatment 0.257 -0.00473 -0.15 0.272 0.0223 0.81 0.4685 0.5684 3037244 ChemDiv3_013028 COc1ccc(Br)cc1/C=C/C(=O)NCC(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A05 compound treatment 0.279 0.0173 0.54 0.281 0.0313 1.14 1.1873 0.9421 1483715 ChemDiv3_013029 Cc1ccc(cc1)S(=O)(=O)N(CCC(=O)O)Cc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A06 compound treatment 0.252 -0.00973 -0.3 0.163 -0.0867 -3.16 -2.4486 -0.7718 3037246 ChemDiv3_013030 CCC(C)N1Cc2ccccc2N(CC)C1c3ccccc3F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A07 compound treatment 0.254 -0.00773 -0.24 0.111 -0.139 -5.05 -3.7432 -0.7402 3120839 ChemDiv3_013031 O=S(=O)(Cc1ccccc1)C2=C(CCCCCC2)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A08 compound treatment 0.251 -0.0107 -0.34 0.039 -0.211 -7.67 -5.6634 -0.7374 3120840 ChemDiv3_013032 Cc1cc(NC(=O)CSCc2nc(oc2C)c3ccc(C)cc3)no1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A09 compound treatment 0.244 -0.0177 -0.56 0.11 -0.14 -5.09 -3.9903 -0.7797 3037285 ChemDiv3_013033 Cc1ccc(CNc2ccc(cc2)C(=O)O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A10 compound treatment 0.235 -0.0267 -0.84 0.082 -0.168 -6.11 -4.9105 -0.7966 3037286 ChemDiv3_013034 Cc1ccc(cc1)S(=O)(=O)N2CCC(=CC2)C(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A11 compound treatment 0.245 -0.0167 -0.52 0.096 -0.154 -5.6 -4.3287 -0.7699 1035119 ChemDiv3_013035 COc1ccc(CNCC(=O)O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A12 compound treatment 0.267 0.00527 0.16 0.082 -0.168 -6.11 -4.202 -0.6878 3037288 ChemDiv3_013036 CCOc1ccc(NC(=O)Cn2c3CCCCc3c(cc2=O)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A13 compound treatment 0.266 0.00427 0.13 0.052 -0.198 -7.2 -4.9965 -0.6939 1013700 ChemDiv3_013037 CC(=C1N=C(OC1=O)c2ccccc2)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A14 compound treatment 0.244 -0.0177 -0.56 0.048 -0.202 -7.35 -5.5866 -0.7584 3037290 ChemDiv3_013038 CCOC(=O)C1CCN(CC1)c2nc3cc(Br)ccc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A15 compound treatment 0.282 0.0203 0.63 0.098 -0.152 -5.52 -3.4579 -0.6218 3037292 ChemDiv3_013039 Cc1ccc(Cn2cc(CCC(=O)O)c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A16 compound treatment 0.251 -0.0107 -0.34 0.066 -0.184 -6.69 -4.9682 -0.7417 3037293 ChemDiv3_013040 Cc1ccccc1CSCCC(=O)NC2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A17 compound treatment 0.26 -0.00173 -0.05 0.047 -0.203 -7.38 -5.2581 -0.7123 3120841 ChemDiv3_013041 Cc1ccc(cc1)C2=NNC(=O)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A18 compound treatment 0.268 0.00627 0.2 0.085 -0.165 -6.0 -4.1026 -0.6836 1680893 ChemDiv3_013042 COC(CNC(=O)c1ccc(CNC(=O)c2cccc(Br)c2)cc1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A19 compound treatment 0.212 -0.0497 -1.56 0.071 -0.179 -6.51 -5.703 -0.8523 3037296 ChemDiv3_013043 COC(=O)c1cc2CN(Cc2s1)c3cc(C)cc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A20 compound treatment 0.249 -0.0127 -0.4 0.098 -0.152 -5.52 -4.1886 -0.7562 3120842 ChemDiv3_013044 CCC1Oc2ccc(C)cc2NC1=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A21 compound treatment 0.241 -0.0207 -0.65 0.05 -0.2 -7.27 -5.6016 -0.7672 3037298 ChemDiv3_013045 C(N1CCN(CC1)c2ccccc2)c3cn(Cc4ccccc4)c5ccccc35 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A22 compound treatment 0.249 -0.0127 -0.4 0.079 -0.171 -6.22 -4.6778 -0.7509 3120843 ChemDiv3_013046 COC(CNC(=O)c1ccc2nc(c3ccccc3)c(nc2c1)c4ccccc4)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A23 mock treatment 0.262 2.67E-4 0.01 0.052 -0.198 -7.2 -5.0851 -0.7063 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 A24 positive control -0.002 -0.264 -8.26 0.0 -0.25 -9.09 -12.2694 -0.9988 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B01 compound treatment 0.232 -0.0297 -0.93 0.254 0.00427 0.16 -0.5485 -0.5811 3037299 ChemDiv3_013047 COC(=O)c1cnn2c3CCCCc3c(C)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B02 compound treatment 0.277 0.0153 0.48 0.271 0.0213 0.77 0.8856 0.9731 3120844 ChemDiv3_013048 Cc1ccccc1CN2C(=O)C3(OCCCO3)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B03 compound treatment 0.273 0.0113 0.35 0.256 0.00627 0.23 0.4108 0.9778 3120845 ChemDiv3_013049 Cc1cc(C)n2nc(CC(=O)NC3CCCCCCC3)nc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B04 compound treatment 0.256 -0.00573 -0.18 0.256 0.00627 0.23 0.0344 0.1185 3037301 ChemDiv3_013050 Cc1ccc(Cn2c(=O)cc(C(=O)NC3CCCCC3)c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B05 compound treatment 0.222 -0.0397 -1.24 0.161 -0.0887 -3.23 -3.1644 -0.914 3120846 ChemDiv3_013051 O=C(CNC(=S)N(Cc1cccs1)C2CCCC2)NC3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B06 compound treatment 0.274 0.0123 0.38 0.137 -0.113 -4.1 -2.6309 -0.6381 3120847 ChemDiv3_013052 CCCCN(C)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B07 compound treatment 0.256 -0.00573 -0.18 0.182 -0.0677 -2.47 -1.8709 -0.7566 3037304 ChemDiv3_013053 CC(C)CCNC(=O)C1C2C(=O)N(Cc3ccccc3)CC42OC1(C)C=C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B08 compound treatment 0.26 -0.00173 -0.05 0.225 -0.0247 -0.9 -0.6752 -0.7484 3120848 ChemDiv3_013054 CCC1Oc2ccc(C)cc2N(CC(=O)NC(C)CCc3ccccc3)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B09 compound treatment 0.246 -0.0157 -0.49 0.287 0.0373 1.36 0.6111 0.4233 3120849 ChemDiv3_013055 COc1cc(Cl)c(C)cc1NC(=S)N(CC2CCC(CC2)C(=O)O)Cc3ccccc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B10 compound treatment 0.254 -0.00773 -0.24 0.243 -0.00673 -0.25 -0.3446 -1.0 3037307 ChemDiv3_013056 Cc1ccc(C)c(Cc2c(C)nc3c(cnn3c2C)C(=O)NC4CC4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B11 compound treatment 0.25 -0.0117 -0.37 0.253 0.00327 0.12 -0.1757 -0.4549 3120850 ChemDiv3_013057 CCC(C)NC(=O)c1cc(nc2ccccc12)c3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B12 compound treatment 0.255 -0.00673 -0.21 0.266 0.0163 0.59 0.2697 0.429 3037308 ChemDiv3_013058 OC(=O)c1cccnc1SCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B13 compound treatment 0.264 0.00227 0.07 0.263 0.0133 0.48 0.3918 0.8024 3037345 ChemDiv3_013059 CC(CCc1ccccc1)NC(=O)CSc2nc3nc(C)cc(C)n3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B14 compound treatment 0.257 -0.00473 -0.15 0.233 -0.0167 -0.61 -0.5356 -0.8542 3037346 ChemDiv3_013060 OC(=O)c1ccccc1C(=O)NCc2ccccc2Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B15 compound treatment 0.237 -0.0247 -0.77 0.262 0.0123 0.45 -0.2318 -0.2593 3037347 ChemDiv3_013061 Cc1ccc(CNC(=O)c2c(C)cc(=O)oc2C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B16 compound treatment 0.247 -0.0147 -0.46 0.244 -0.00573 -0.21 -0.4738 -0.9357 3037350 ChemDiv3_013062 O=C(NCc1ccccc1)C2CCCN(C2)S(=O)(=O)N3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B17 compound treatment 0.258 -0.00373 -0.12 0.225 -0.0247 -0.9 -0.7195 -0.7922 3037351 ChemDiv3_013063 O=C(NC1CC1)c2ccc3SCC(=O)N(Cc4ccccc4)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B18 compound treatment 0.254 -0.00773 -0.24 0.246 -0.00373 -0.14 -0.2674 -0.9627 3037352 ChemDiv3_013064 COc1ccc(NC(=O)c2oc3ccc(cc3c2C)S(=O)(=O)N4CCC5(CC4)OCCO5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B19 compound treatment 0.262 2.67E-4 0.01 0.257 0.00727 0.26 0.193 0.7291 3120851 ChemDiv3_013065 O=C(N1CCCC1)c2ccc3Sc4ccccc4C(=O)N(Cc5ccccc5)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B20 compound treatment 0.261 -7.33E-4 -0.02 0.19 -0.0597 -2.17 -1.5542 -0.7145 1133577 ChemDiv3_013066 COc1ccccc1CNC(=O)C2CCCN(C2)S(=O)(=O)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B21 compound treatment 0.243 -0.0187 -0.59 0.197 -0.0527 -1.92 -1.7725 -0.8829 3120852 ChemDiv3_013067 O=C1N(CN(CCc2ccccc2)Cc3ccccc3)c4ccccc4C51OCCCO5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B22 compound treatment 0.244 -0.0177 -0.56 0.261 0.0113 0.41 -0.1026 -0.1486 3037355 ChemDiv3_013068 O=C(NCCc1ccccc1)C2CCN(CC2)S(=O)(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B23 mock treatment 0.263 0.00127 0.04 0.245 -0.00473 -0.17 -0.0938 -0.5305 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 B24 positive control -0.002 -0.264 -8.26 0.002 -0.248 -9.02 -12.218 -0.999 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C01 compound treatment 0.229 -0.0327 -1.03 0.251 0.00127 0.05 -0.6922 -0.6746 3120853 ChemDiv3_013069 COc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)NC3CCCCC3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C02 compound treatment 0.18 -0.0817 -2.56 0.164 -0.0857 -3.12 -4.0171 -0.9951 3120854 ChemDiv3_013070 CCOC(=O)CN1C(=O)/C(=C\c2ccc(OC)c(Br)c2)/Sc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C03 compound treatment 0.278 0.0163 0.51 0.097 -0.153 -5.56 -3.5722 -0.6397 1390430 ChemDiv3_013071 CC(C)C(CC(=O)O)NS(=O)(=O)c1ccc(F)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C04 compound treatment 0.268 0.00627 0.2 0.209 -0.0407 -1.48 -0.91 -0.6083 3120855 ChemDiv3_013072 CCn1cc(C2=NC(CO2)C(C)C)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C05 compound treatment 0.28 0.0183 0.57 0.096 -0.154 -5.6 -3.5537 -0.6316 1368895 ChemDiv3_013073 OC(=O)C1CCC(CNCc2c(Cl)cccc2Cl)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C06 compound treatment 0.284 0.0223 0.7 0.2 -0.0497 -1.81 -0.7874 -0.4058 3120856 ChemDiv3_013074 Cc1cc(C(=O)NCc2ccc(F)cc2)n(n1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C07 compound treatment 0.255 -0.00673 -0.21 0.259 0.00927 0.34 0.0895 0.2249 3037359 ChemDiv3_013075 OC(=O)CNC(=S)N(Cc1ccccc1)Cc2cccnc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C08 compound treatment 0.264 0.00227 0.07 0.23 -0.0197 -0.72 -0.4579 -0.6342 3120857 ChemDiv3_013076 CN(C1CCCCC1)S(=O)(=O)c2ccc3ncc(C(=O)Nc4ccc(C)c(F)c4)c(Cl)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C09 compound treatment 0.263 0.00127 0.04 0.289 0.0393 1.43 1.039 0.7264 1083208 ChemDiv3_013077 COc1cccc(NC(=S)NN)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C10 compound treatment 0.257 -0.00473 -0.15 0.24 -0.00973 -0.35 -0.3554 -0.9252 3120858 ChemDiv3_013078 Cc1ccc(cc1)S(=O)(=O)N2CCC(=CC2)C(=O)NCc3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C11 compound treatment 0.261 -7.33E-4 -0.02 0.263 0.0133 0.48 0.3253 0.6727 3037361 ChemDiv3_013079 CC1CCN(CC1)C(=O)c2cc(Cl)nc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C12 compound treatment 0.25 -0.0117 -0.37 0.268 0.0183 0.67 0.2105 0.277 3120859 ChemDiv3_013080 CC1CCCCC1NC(=O)c2cc3CSCc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C13 compound treatment 0.271 0.00927 0.29 0.269 0.0193 0.7 0.7012 0.9237 3121046 ChemDiv3_013081 CC(=O)N1CCC2(CC1)CC(=O)c3cc(OCC(=O)O)ccc3O2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C14 compound treatment 0.263 0.00127 0.04 0.236 -0.0137 -0.5 -0.3255 -0.649 1021554 ChemDiv3_013082 NNC(=O)c1cc2ccccc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C15 compound treatment 0.267 0.00527 0.16 0.291 0.0413 1.5 1.1791 0.78 3037364 ChemDiv3_013083 Cc1ccc(Sc2ccc(cc2NC=O)C(=O)O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C16 compound treatment 0.241 -0.0207 -0.65 0.237 -0.0127 -0.46 -0.7869 -0.9864 1543012 ChemDiv3_013084 Cc1cc(C)c(NC(=O)c2cc(ccc2F)S(=O)(=O)N3CCc4ccccc34)c(C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C17 compound treatment 0.275 0.0133 0.42 0.243 -0.00673 -0.25 0.1204 0.2496 3037402 ChemDiv3_013085 CCCC(=O)Nc1cc(ccc1S(=O)(=O)c2ccc(Cl)cc2)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C18 compound treatment 0.268 0.00627 0.2 0.267 0.0173 0.63 0.5833 0.8857 1445682 ChemDiv3_013086 CCC(C)NC(=O)c1c[nH]c2ccc(cc2c1=O)S(=O)(=O)N(C)c3cc(C)ccc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C19 compound treatment 0.25 -0.0117 -0.37 0.264 0.0143 0.52 0.1075 0.169 3037404 ChemDiv3_013087 Cc1ccc(/C=C\2/Sc3ccccc3NC2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C20 compound treatment 0.231 -0.0307 -0.96 0.229 -0.0207 -0.75 -1.2143 -0.9928 3037406 ChemDiv3_013088 c1ccc2sc3c(sc4ccccc4[nH]c3nc2c1)c5ccncc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C21 compound treatment 0.236 -0.0257 -0.81 0.215 -0.0347 -1.26 -1.4641 -0.9763 3037407 ChemDiv3_013089 CCC1=Nc2cc(ccc2Sc3ccc(Cl)cc13)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C22 compound treatment 0.252 -0.00973 -0.3 0.272 0.0223 0.81 0.3578 0.4131 1280017 ChemDiv3_013090 O=C(CSc1nnc(c2ccccc2)c(n1)c3ccccc3)NCCC4=CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C23 mock treatment 0.267 0.00527 0.16 0.25 2.67E-4 0.01 0.1235 0.7474 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 C24 positive control -0.001 -0.263 -8.23 0.001 -0.249 -9.06 -12.2216 -0.9989 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D01 compound treatment 0.235 -0.0267 -0.84 0.116 -0.134 -4.87 -4.0351 -0.8167 3037409 ChemDiv3_013091 Cc1ccc(cc1)N2C(=O)CC2(C(=O)NC3CCCCC3)c4ccccc4F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D02 compound treatment 0.281 0.0193 0.6 0.264 0.0143 0.52 0.7939 0.9972 3121047 ChemDiv3_013092 Cc1cc(C)n2nc(SCCC(=O)NCc3c(F)cc(F)cc3F)nc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D03 compound treatment 0.268 0.00627 0.2 0.252 0.00227 0.08 0.1971 0.9259 3037411 ChemDiv3_013093 Cc1cc(C)n2nc(CC(=O)NCc3ccccc3Cl)nc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D04 compound treatment 0.267 0.00527 0.16 0.272 0.0223 0.81 0.6899 0.8339 3121048 ChemDiv3_013094 Cc1nc2c(cnn2c(O)c1Cc3ccccc3Cl)C(=O)N4CCC5(CC4)OCCO5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D05 compound treatment 0.272 0.0103 0.32 0.261 0.0113 0.41 0.5174 0.9927 3121049 ChemDiv3_013095 O=C(CNC(=S)N(Cc1ccccc1)Cc2cccnc2)NC3CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D06 compound treatment 0.223 -0.0387 -1.21 0.19 -0.0597 -2.17 -2.3956 -0.962 3037414 ChemDiv3_013096 CC(NC(=O)c1cnn2c(cc(nc12)c3cccs3)C(F)(F)F)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D07 compound treatment 0.204 -0.0577 -1.81 0.242 -0.00773 -0.28 -1.4774 -0.8075 3121050 ChemDiv3_013097 Fc1ccc(CN(C2CCCCC2)C(=S)Nc3ccccc3F)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D08 compound treatment 0.269 0.00727 0.23 0.235 -0.0147 -0.54 -0.2184 -0.3749 3121051 ChemDiv3_013098 CC1CCN(CC1)S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCCCN4CCOCC4)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D09 compound treatment 0.227 -0.0347 -1.09 0.249 -7.33E-4 -0.03 -0.788 -0.7242 1382114 ChemDiv3_013099 COc1ccc(cc1)c2cc(C(=O)NC3CCCC3)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D10 compound treatment 0.258 -0.00373 -0.12 0.239 -0.0107 -0.39 -0.359 -0.8801 3121052 ChemDiv3_013100 CC(C)NC(=O)c1cnn2c(C)c(Cc3c(F)cccc3Cl)c(C)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D11 compound treatment 0.252 -0.00973 -0.3 0.256 0.00627 0.23 -0.0542 -0.1423 3037417 ChemDiv3_013101 O=C(NCCC1=CCCCC1)c2cc(nc3ccccc23)c4ccccn4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D12 compound treatment 0.25 -0.0117 -0.37 0.257 0.00727 0.26 -0.0727 -0.1606 3121053 ChemDiv3_013102 CCC(Sc1ncccc1C(=O)O)C(=O)N2CCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D13 compound treatment 0.196 -0.0657 -2.06 0.26 0.0103 0.37 -1.1911 -0.5694 3037419 ChemDiv3_013103 Cc1cc(C)n2nc(SCC(=O)NCc3ccc(Cl)cc3)nc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D14 compound treatment 0.267 0.00527 0.16 0.234 -0.0157 -0.57 -0.2885 -0.4839 3121054 ChemDiv3_013104 CC(CCc1ccccc1)NC(=O)c2ccccc2C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D15 compound treatment 0.188 -0.0737 -2.31 0.27 0.0203 0.74 -1.1108 -0.4583 3121055 ChemDiv3_013105 COc1ccc(CCNC(=O)c2c(C)cc(=O)oc2C)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D16 compound treatment 0.226 -0.0357 -1.12 0.232 -0.0177 -0.65 -1.2478 -0.9659 3037422 ChemDiv3_013106 Cc1ccc(cc1C)c2cc(C(=O)N3CCCCC3)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D17 compound treatment 0.248 -0.0137 -0.43 0.232 -0.0177 -0.65 -0.7607 -0.9805 3121056 ChemDiv3_013107 CN(C)CCNC(=O)c1ccc2SCC(=O)N(Cc3ccccc3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D18 compound treatment 0.27 0.00827 0.26 0.276 0.0263 0.96 0.8593 0.8673 3121057 ChemDiv3_013108 CC(CCc1ccccc1)NC(=O)C2CCN(CC2)S(=O)(=O)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D19 compound treatment 0.25 -0.0117 -0.37 0.264 0.0143 0.52 0.1075 0.169 3037424 ChemDiv3_013109 O=C(NC1CC1)c2ccc3Sc4ccccc4C(=O)N(Cc5ccccc5)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D20 compound treatment 0.255 -0.00673 -0.21 0.263 0.0133 0.48 0.1925 0.3652 1240208 ChemDiv3_013110 Cc1ccc(cc1)S(=O)(=O)N2CCCC(C2)C(=O)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D21 compound treatment 0.24 -0.0217 -0.68 0.215 -0.0347 -1.26 -1.3755 -0.9577 3037460 ChemDiv3_013111 CC(C)N(C)C1CCN(CC1)C(=O)Nc2ccc(C)c(C)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D22 compound treatment 0.261 -7.33E-4 -0.02 0.28 0.0303 1.1 0.763 0.6922 3037462 ChemDiv3_013112 O=C(NC1CCCC1)C2CCN(CC2)S(=O)(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D23 mock treatment 0.263 0.00127 0.04 0.248 -0.00173 -0.06 -0.0166 -0.2224 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 D24 positive control -0.002 -0.264 -8.26 -0.001 -0.251 -9.13 -12.2952 -0.9987 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E01 compound treatment 0.227 -0.0347 -1.09 0.165 -0.0847 -3.09 -2.9507 -0.902 1435675 ChemDiv3_013113 CCOC(=O)c1ccc(CNCc2ccccc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E02 compound treatment 0.216 -0.0457 -1.43 0.206 -0.0437 -1.59 -2.1386 -0.9986 3037464 ChemDiv3_013114 O=C/1Nc2ccccc2O\C1=C/c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E03 compound treatment 0.275 0.0133 0.42 0.262 0.0123 0.45 0.6096 0.9993 1503635 ChemDiv3_013115 COc1ccc(cc1)S(=O)(=O)NC(CC(=O)O)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E04 compound treatment 0.249 -0.0127 -0.4 0.255 0.00527 0.19 -0.1463 -0.3308 3037466 ChemDiv3_013116 CCn1cc(C2=NC(CO2)c3ccccc3)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E05 compound treatment 0.277 0.0153 0.48 0.242 -0.00773 -0.28 0.1389 0.2504 3037467 ChemDiv3_013117 OC(=O)CNCc1c(Cl)cccc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E06 compound treatment 0.173 -0.0887 -2.78 0.186 -0.0637 -2.32 -3.6057 -0.996 3037469 ChemDiv3_013118 Cc1nccc2[nH]c(=O)c(cc12)C(=O)NCc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E07 compound treatment 0.245 -0.0167 -0.52 0.251 0.00127 0.05 -0.3379 -0.6424 3121058 ChemDiv3_013119 CCOC(=O)C1CCC(CNCc2ccc(Cl)cc2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E08 compound treatment 0.243 -0.0187 -0.59 0.218 -0.0317 -1.16 -1.2318 -0.9506 3121059 ChemDiv3_013120 COc1ccc(CNC(=O)c2cc3CN(Cc4ccccc4)Cc3s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E09 compound treatment 0.258 -0.00373 -0.12 0.282 0.0323 1.17 0.7481 0.6336 3037472 ChemDiv3_013121 CCc1ccc(NC(=S)NN)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E10 compound treatment 0.246 -0.0157 -0.49 0.237 -0.0127 -0.46 -0.6762 -0.9995 3121060 ChemDiv3_013122 Brc1ccc(cc1)C(=O)CN2C(=O)C3(OCCO3)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E11 compound treatment 0.238 -0.0237 -0.74 0.252 0.00227 0.08 -0.4671 -0.6247 3037474 ChemDiv3_013123 CCOC(=O)c1oc2ccc(cc2c1C)S(=O)(=O)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E12 compound treatment 0.231 -0.0307 -0.96 0.278 0.0283 1.03 0.0473 0.0336 3121061 ChemDiv3_013124 Clc1ncccc1NC(=O)C2CSC(=N2)c3ccncc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E13 compound treatment 0.205 -0.0567 -1.78 0.262 0.0123 0.45 -0.9404 -0.5134 3037476 ChemDiv3_013125 COC(=O)c1cc(nc2ccccc12)c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E14 compound treatment 0.248 -0.0137 -0.43 0.229 -0.0207 -0.75 -0.8379 -0.9644 1263724 ChemDiv3_013126 CCOc1ccccc1N(C)C(=O)c2cc(ccc2F)S(=O)(=O)N(CC)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E15 compound treatment 0.265 0.00327 0.1 0.293 0.0433 1.58 1.1863 0.7514 3037477 ChemDiv3_013127 CCOC(=O)COc1ccc2OC(C)(C)CC(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E16 compound treatment 0.251 -0.0107 -0.34 0.263 0.0133 0.48 0.1039 0.1766 1129134 ChemDiv3_013128 Cc1ccccc1CSCC(=O)NCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E17 compound treatment 0.261 -7.33E-4 -0.02 0.24 -0.00973 -0.35 -0.2668 -0.7513 3037480 ChemDiv3_013129 CCOC(=O)Cn1nc(ccc1=O)c2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E18 compound treatment 0.24 -0.0217 -0.68 0.257 0.00727 0.26 -0.2941 -0.4028 1343782 ChemDiv3_013130 CC(C)CCNC(=O)c1c[nH]c2ccc(cc2c1=O)S(=O)(=O)N(C)c3ccccc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E19 compound treatment 0.212 -0.0497 -1.56 0.241 -0.00873 -0.32 -1.3261 -0.8343 3037482 ChemDiv3_013131 Clc1cccc(/C=C/2\Sc3ccccc3NC2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E20 compound treatment 0.245 -0.0167 -0.52 0.257 0.00727 0.26 -0.1834 -0.3125 3121062 ChemDiv3_013132 CCOC(=O)c1sc2ccc(cc2c1N)S(=O)(=O)N3CC(C)CC(C)C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E21 compound treatment 0.198 -0.0637 -2.0 0.199 -0.0507 -1.85 -2.7174 -0.9993 3121063 ChemDiv3_013133 Cc1c(Cl)cccc1NC(=S)NCC(c2c[nH]c3ccccc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E22 compound treatment 0.256 -0.00573 -0.18 0.279 0.0293 1.07 0.6266 0.5798 3037484 ChemDiv3_013134 COc1ccccc1N2CCN(CC2)C(=O)c3cnn4c(C)c(Cc5cccc(C)c5)c(C)nc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E23 mock treatment 0.266 0.00427 0.13 0.244 -0.00573 -0.21 -0.0531 -0.2144 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 E24 positive control 0.001 -0.261 -8.16 0.0 -0.25 -9.09 -12.203 -0.9986 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F01 compound treatment 0.239 -0.0227 -0.71 0.249 -7.33E-4 -0.03 -0.5222 -0.7331 3121064 ChemDiv3_013135 Cc1ccc(cc1)N2C(=O)CC2(C(=O)NC3CCCCC3)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F02 compound treatment 0.278 0.0163 0.51 0.267 0.0173 0.63 0.8047 0.9945 3037485 ChemDiv3_013136 CC(Sc1nc2nc(C)cc(C)n2n1)C(=O)NC3CCCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F03 compound treatment 0.27 0.00827 0.26 0.264 0.0143 0.52 0.5504 0.9483 3121065 ChemDiv3_013137 CCOC(=O)N1CCN(CC1)C(=O)CNC(=S)N(Cc2cccs2)C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F04 compound treatment 0.217 -0.0447 -1.4 0.205 -0.0447 -1.63 -2.1422 -0.9972 3121066 ChemDiv3_013138 Fc1cc(F)c(CNC(=O)c2ccc3SCC(=O)Nc3c2)c(F)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F05 compound treatment 0.194 -0.0677 -2.12 0.223 -0.0267 -0.97 -2.1881 -0.9376 3037533 ChemDiv3_013139 CC(C)CCNC(=O)c1cnn2c(O)c(Cl)c(C)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F06 compound treatment 0.277 0.0153 0.48 0.279 0.0293 1.07 1.0916 0.9346 3037534 ChemDiv3_013140 FC(F)(F)c1cc(nc2c(cnn12)C(=O)N3CCCC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F07 compound treatment 0.254 -0.00773 -0.24 0.272 0.0223 0.81 0.4021 0.4752 3037536 ChemDiv3_013141 CC1(OC23CN(Cc4ccccc4)C(=O)C3C1C(=O)NCc5ccco5)C=C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F08 compound treatment 0.214 -0.0477 -1.49 0.153 -0.0967 -3.52 -3.5475 -0.9271 3037537 ChemDiv3_013142 CCOc1ccc(cc1)c2cc(C(=O)NCC3COc4ccccc4O3)c5ccccc5n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F09 compound treatment 0.209 -0.0527 -1.65 0.244 -0.00573 -0.21 -1.3152 -0.7902 3037538 ChemDiv3_013143 COc1ccc(cc1)c2cc(C(=O)NC3CCCCC3C)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F10 compound treatment 0.256 -0.00573 -0.18 0.245 -0.00473 -0.17 -0.2488 -0.9998 3037540 ChemDiv3_013144 Cc1c(oc2ccc(cc12)S(=O)(=O)NCc3ccc(C)cc3)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F11 compound treatment 0.182 -0.0797 -2.5 0.239 -0.0107 -0.39 -2.0418 -0.808 3121067 ChemDiv3_013145 CC(C)CCNC(=O)c1cc(nc2ccccc12)c3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F12 compound treatment 0.267 0.00527 0.16 0.278 0.0283 1.03 0.8444 0.8101 3121068 ChemDiv3_013146 CCN(CC)S(=O)(=O)N1CCCC(C1)C(=O)NCc2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F13 compound treatment 0.258 -0.00373 -0.12 0.254 0.00427 0.16 0.0272 0.1398 3037542 ChemDiv3_013147 CCOC(=O)c1ccc(N2CCN(CC2)c3ccccc3F)c(NC(=O)Nc4ccc(CC)cc4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F14 compound treatment 0.263 0.00127 0.04 0.241 -0.00873 -0.32 -0.1968 -0.6141 3121255 ChemDiv3_013148 Cc1ccc(CNC(=O)c2ccccc2C(=O)O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F15 compound treatment 0.266 0.00427 0.13 0.289 0.0393 1.43 1.1055 0.7698 3121256 ChemDiv3_013149 CN(CCNC(=O)c1c(C)cc(=O)oc1C)Cc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F16 compound treatment 0.244 -0.0177 -0.56 0.266 0.0163 0.59 0.0262 0.0322 3037545 ChemDiv3_013150 Cc1c(oc2ccc(cc12)S(=O)(=O)N3CCCC3)C(=O)Nc4ccccc4Br 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F17 compound treatment 0.194 -0.0677 -2.12 0.237 -0.0127 -0.46 -1.8276 -0.8418 3121257 ChemDiv3_013151 C=CCNC(=O)c1ccc2SCC(=O)N(Cc3ccccc3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F18 compound treatment 0.229 -0.0327 -1.03 0.264 0.0143 0.52 -0.3575 -0.3111 3121258 ChemDiv3_013152 CC1CCCN(C1)S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCCCN4CCCCC4C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F19 compound treatment 0.233 -0.0287 -0.9 0.247 -0.00273 -0.1 -0.7066 -0.7806 3037547 ChemDiv3_013153 O=C(NCc1cccs1)c2ccc3Sc4ccccc4C(=O)N(Cc5ccccc5)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F20 compound treatment 0.218 -0.0437 -1.37 0.233 -0.0167 -0.61 -1.3992 -0.9335 3121259 ChemDiv3_013154 CN(C1CCCCC1)S(=O)(=O)c2ccc3oc(C(=O)Nc4ccc(C)c(C)c4)c(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F21 compound treatment 0.247 -0.0147 -0.46 0.225 -0.0247 -0.9 -0.963 -0.9517 3037548 ChemDiv3_013155 CCc1ccc(NC(=O)N2CCC(CC2)N(C)C(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F22 compound treatment 0.261 -7.33E-4 -0.02 0.277 0.0273 0.99 0.6858 0.6906 3121260 ChemDiv3_013156 CC(C)CCNC(=O)C1CCN(CC1)S(=O)(=O)N2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F23 mock treatment 0.196 -0.0657 -2.06 0.245 -0.00473 -0.17 -1.5773 -0.7636 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 F24 positive control -0.002 -0.264 -8.26 -0.002 -0.252 -9.17 -12.3209 -0.9986 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G01 compound treatment 0.234 -0.0277 -0.87 0.209 -0.0407 -1.48 -1.6628 -0.9675 1461588 ChemDiv3_013157 Cc1cccc(c1)n2cnc3cc(ccc23)C(=O)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G02 compound treatment 0.259 -0.00273 -0.09 0.287 0.0373 1.36 0.899 0.6612 3121261 ChemDiv3_013158 COc1ccc(/C=C/C(=O)NCCCN2CCCCCC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G03 compound treatment 0.095 -0.167 -5.22 0.231 -0.0187 -0.68 -4.1742 -0.7928 1394364 ChemDiv3_013159 Cc1nc2cc(ccc2n1c3cccc(C)c3)C(=O)NCCN4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G04 compound treatment 0.131 -0.131 -4.09 0.162 -0.0877 -3.19 -5.1536 -0.9925 3037552 ChemDiv3_013160 COC(=O)c1ccc2S/C(=C\c3ccccc3OC)/C(=O)N(C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G05 compound treatment 0.293 0.0313 0.98 0.269 0.0193 0.7 1.1884 0.9866 3121262 ChemDiv3_013161 OC(=O)CCNCc1c(Cl)cccc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G06 compound treatment 0.274 0.0123 0.38 0.285 0.0353 1.28 1.1796 0.8801 3037554 ChemDiv3_013162 Cc1ccc(CSCC2COC(=N2)c3cccs3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G07 compound treatment 0.251 -0.0107 -0.34 0.266 0.0163 0.59 0.1812 0.266 3121263 ChemDiv3_013163 CCOC(=O)c1ccc(CN(Cc2ccccc2C)S(=O)(=O)c3ccc4OCCOc4c3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G08 compound treatment 0.24 -0.0217 -0.68 0.189 -0.0607 -2.21 -2.0449 -0.8838 3121264 ChemDiv3_013164 COc1cccc(NC(=S)N2CCC3(CC2)CC(=O)c4ccccc4O3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G09 compound treatment 0.263 0.00127 0.04 0.294 0.0443 1.61 1.1678 0.7243 1463646 ChemDiv3_013165 Cc1cccc(NC(=S)NN)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G10 compound treatment 0.137 -0.125 -3.91 0.256 0.00627 0.23 -2.6005 -0.6647 3037556 ChemDiv3_013166 O=C(Cn1c2CCCCc2c(cc1=O)c3ccccc3)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G11 compound treatment 0.255 -0.00673 -0.21 0.267 0.0173 0.63 0.2955 0.4456 3121265 ChemDiv3_013167 CCOC(=O)CN1C(=O)C2(OCCCO2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G12 compound treatment 0.269 0.00727 0.23 0.286 0.0363 1.32 1.0947 0.8169 3121266 ChemDiv3_013168 CC1N(Cc2ccccc2)C(=O)C(CC(=O)Nc3c(C)cccc3C)n4c1nc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G13 compound treatment 0.262 2.67E-4 0.01 0.261 0.0113 0.41 0.296 0.7214 3037613 ChemDiv3_013169 COC(=O)c1ccc(N2CCC(C)CC2)c(N)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G14 compound treatment 0.239 -0.0227 -0.71 0.241 -0.00873 -0.32 -0.7282 -0.934 1190011 ChemDiv3_013170 CCc1ccc(cc1)N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCCCC4)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G15 compound treatment 0.295 0.0333 1.04 0.294 0.0443 1.61 1.8763 0.9777 3037614 ChemDiv3_013171 CN(C(=O)/C=C/C(=O)O)c1cccc(C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G16 compound treatment 0.141 -0.121 -3.78 0.268 0.0183 0.67 -2.203 -0.5739 3037616 ChemDiv3_013172 Clc1ccccc1CSCCC(=O)NC2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G17 compound treatment 0.265 0.00327 0.1 0.232 -0.0177 -0.65 -0.3842 -0.5878 3037617 ChemDiv3_013173 Clc1ccccc1Cn2cccc2C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G18 compound treatment 0.258 -0.00373 -0.12 0.275 0.0253 0.92 0.5679 0.6123 1592294 ChemDiv3_013174 Brc1ccc(cc1)S(=O)(=O)NC(Cc2ccccc2)C(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G19 compound treatment 0.252 -0.00973 -0.3 0.282 0.0323 1.17 0.6152 0.5069 3037619 ChemDiv3_013175 COc1ccc(/C=C/2\Sc3ccccc3NC2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G20 compound treatment 0.27 0.00827 0.26 0.263 0.0133 0.48 0.5246 0.9572 1161949 ChemDiv3_013176 CCOC(=O)c1sc2ccc(cc2c1N)S(=O)(=O)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G21 compound treatment 0.206 -0.0557 -1.75 0.211 -0.0387 -1.41 -2.2313 -0.9944 3037622 ChemDiv3_013177 CCn1cc(CN(Cc2ccccc2)C(=S)Nc3ccc(Cl)cc3OC)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G22 compound treatment 0.144 -0.118 -3.69 0.268 0.0183 0.67 -2.1366 -0.5703 3121267 ChemDiv3_013178 CC1CN(CCN1c2ccc(C)cc2)C(=O)c3cnn4c(C)c(Cc5ccccc5Cl)c(C)nc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G23 mock treatment 0.268 0.00627 0.2 0.247 -0.00273 -0.1 0.0684 0.3108 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 G24 positive control 0.0 -0.262 -8.2 -0.004 -0.254 -9.24 -12.3282 -0.9982 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H01 compound treatment 0.213 -0.0487 -1.53 0.23 -0.0197 -0.72 -1.5871 -0.941 3121268 ChemDiv3_013179 CC1CCCC(NC(=O)CNC(=S)N(Cc2cccs2)Cc3ccccc3)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H02 compound treatment 0.215 -0.0467 -1.46 0.269 0.0193 0.7 -0.5387 -0.332 3037624 ChemDiv3_013180 CC(Sc1nc2nc(C)cc(C)n2n1)C(=O)NCc3ccccc3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H03 compound treatment 0.241 -0.0207 -0.65 0.203 -0.0467 -1.7 -1.6623 -0.9127 3121269 ChemDiv3_013181 CC1CCCC(NC(=O)c2cnn3c(C)c4CCCCc4nc23)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H04 compound treatment 0.251 -0.0107 -0.34 0.251 0.00127 0.05 -0.205 -0.6044 3037626 ChemDiv3_013182 O=C(NCC1COc2ccccc2O1)c3ccc4SCC(=O)Nc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H05 compound treatment 0.274 0.0123 0.38 0.275 0.0253 0.92 0.9221 0.925 3121270 ChemDiv3_013183 Cc1nc2c(cnn2c(O)c1Cl)C(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H06 compound treatment 0.275 0.0133 0.42 0.29 0.0403 1.47 1.3305 0.8731 3121271 ChemDiv3_013184 CCC(C)NC(=O)c1cnn2c(cc(nc12)c3ccccc3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H07 compound treatment 0.259 -0.00273 -0.09 0.276 0.0263 0.96 0.6158 0.6413 3037629 ChemDiv3_013185 O=C(NCc1ccccc1)C2C3OC4(CN(Cc5cccnc5)C(=O)C24)C=C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H08 compound treatment 0.246 -0.0157 -0.49 0.229 -0.0207 -0.75 -0.8822 -0.9786 3121272 ChemDiv3_013186 CCOc1ccc(cc1)c2cc(C(=O)NCCCN3CCCCC3)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H09 compound treatment 0.112 -0.15 -4.69 0.256 0.00627 0.23 -3.1541 -0.6719 1381923 ChemDiv3_013187 COc1ccc(cc1)c2cc(C(=O)NCCc3ccccc3)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H10 compound treatment 0.259 -0.00273 -0.09 0.249 -7.33E-4 -0.03 -0.0794 -0.8856 3037631 ChemDiv3_013188 Cc1c(oc2ccc(cc12)S(=O)(=O)NCCc3ccccc3)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H11 compound treatment 0.254 -0.00773 -0.24 0.26 0.0103 0.37 0.0931 0.209 3121273 ChemDiv3_013189 COc1cc(CN(C2CCCC2)C(=S)NCC(=O)N3CCCC3)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H12 compound treatment 0.251 -0.0107 -0.34 0.264 0.0143 0.52 0.1297 0.2096 3037633 ChemDiv3_013190 Cc1ccc(CNC(=O)c2cccnc2SCC=C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H13 compound treatment 0.22 -0.0417 -1.31 0.228 -0.0217 -0.79 -1.4836 -0.9711 3121274 ChemDiv3_013191 COC(=O)c1cnn2c(NC3CCCCC3)c([nH]c12)c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H14 compound treatment 0.262 2.67E-4 0.01 0.238 -0.0117 -0.43 -0.2962 -0.6932 3121275 ChemDiv3_013192 CC(NC(=O)c1ccccc1C(=O)O)C2(CC3CC4CC(C3)C2)C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H15 compound treatment 0.169 -0.0927 -2.9 0.282 0.0323 1.17 -1.2225 -0.3903 3037636 ChemDiv3_013193 Cc1ccc(CN2C(=O)c3ccccc3Sc4ccc(cc24)C(=O)NCCN5CCOCC5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H16 compound treatment 0.244 -0.0177 -0.56 0.248 -0.00173 -0.06 -0.4373 -0.7824 3121276 ChemDiv3_013194 Cc1c(oc2ccc(cc12)S(=O)(=O)N3CCCC3)C(=O)Nc4ccc(C)c(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H17 compound treatment 0.234 -0.0277 -0.87 0.215 -0.0347 -1.26 -1.5083 -0.9832 3037696 ChemDiv3_013195 O=C(NCc1cccs1)c2ccc3SCC(=O)N(Cc4ccccc4)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H18 compound treatment 0.264 0.00227 0.07 0.269 0.0193 0.7 0.5462 0.7747 3037698 ChemDiv3_013196 CC(CCc1ccccc1)NC(=O)c2cc(=O)[nH]c3ccc(cc23)S(=O)(=O)N4CCCC(C)C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H19 compound treatment 0.246 -0.0157 -0.49 0.266 0.0163 0.59 0.0704 0.0914 3037699 ChemDiv3_013197 CCCNC(=O)c1ccc2Sc3ccccc3C(=O)N(Cc4ccccc4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H20 compound treatment 0.222 -0.0397 -1.24 0.244 -0.00573 -0.21 -1.0274 -0.8144 3037700 ChemDiv3_013198 CC(C)CCNC(=O)c1sc2ccc(cc2c1N)S(=O)(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H21 compound treatment 0.141 -0.121 -3.78 0.221 -0.0287 -1.05 -3.4131 -0.8701 3037702 ChemDiv3_013199 O=C(CN1C(=O)C2(OCCCO2)c3ccccc13)NCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H22 compound treatment 0.24 -0.0217 -0.68 0.254 0.00427 0.16 -0.3714 -0.532 3037704 ChemDiv3_013200 CCOc1ccc(CNC(=O)c2cc(=O)[nH]c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H23 mock treatment 0.27 0.00827 0.26 0.252 0.00227 0.08 0.2414 0.8885 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 H24 positive control 0.0 -0.262 -8.2 0.006 -0.244 -8.87 -12.0707 -0.9992 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I01 compound treatment 0.095 -0.167 -5.22 0.258 0.00827 0.3 -3.479 -0.6652 1456749 ChemDiv3_013201 Cc1cccc(c1)n2cnc3cc(ccc23)C(=O)NCC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I02 compound treatment 0.258 -0.00373 -0.12 0.238 -0.0117 -0.43 -0.3848 -0.8687 3037706 ChemDiv3_013202 COC(=O)/C=C/c1ccc(SC)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I03 compound treatment 0.27 0.00827 0.26 0.21 -0.0397 -1.45 -0.84 -0.5715 1701477 ChemDiv3_013203 Cc1nc2cc(ccc2n1c3cccc(C)c3)C(=O)NCc4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I04 compound treatment 0.264 0.00227 0.07 0.269 0.0193 0.7 0.5462 0.7747 3037708 ChemDiv3_013204 COc1cccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I05 compound treatment 0.26 -0.00173 -0.05 0.255 0.00527 0.19 0.0972 0.4878 1437371 ChemDiv3_013205 CCOC(=O)C1CCC(CN(Cc2ccccc2)S(=O)(=O)c3ccc(F)c(C)c3)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I06 compound treatment 0.278 0.0163 0.51 0.286 0.0363 1.32 1.2939 0.9142 3121452 ChemDiv3_013206 CN1C(=O)/C(=C/c2ccccc2Cl)/Sc3ccc(cc13)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I07 compound treatment 0.262 2.67E-4 0.01 0.281 0.0313 1.14 0.8109 0.7123 3037711 ChemDiv3_013207 OC(=O)c1ccc(CNCc2ccc(Cl)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I08 compound treatment 0.15 -0.112 -3.5 0.195 -0.0547 -1.99 -3.8832 -0.9644 3121453 ChemDiv3_013208 Clc1cccc(NC(=S)NC2CCSc3ccc(Cl)cc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I09 compound treatment 0.25 -0.0117 -0.37 0.279 0.0293 1.07 0.4937 0.438 3037712 ChemDiv3_013209 CCc1ccc(cc1)N2C(=O)CN(Cc3ccccc3)C2=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I10 compound treatment 0.107 -0.155 -4.85 0.111 -0.139 -5.05 -6.9981 -0.9998 3121454 ChemDiv3_013210 CCOc1ccc(/N=C/c2c([nH]c3ccccc23)C(=O)O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I11 compound treatment 0.256 -0.00573 -0.18 0.273 0.0233 0.85 0.4721 0.5452 3037714 ChemDiv3_013211 COc1ccc(cc1)C2OCC(CO)(CO)CO2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I12 compound treatment 0.274 0.0123 0.38 0.28 0.0303 1.1 1.0509 0.9004 3121455 ChemDiv3_013212 COc1ccc(cc1)C2OC(=O)CC2C(=O)NC(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I13 compound treatment 0.263 0.00127 0.04 0.267 0.0173 0.63 0.4726 0.7502 3037715 ChemDiv3_013213 COC(=O)c1cnn2c(O)c(Cc3ccc(F)cc3Cl)c(C)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I14 compound treatment 0.237 -0.0247 -0.77 0.223 -0.0267 -0.97 -1.2359 -0.9936 1632180 ChemDiv3_013214 CCc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I15 compound treatment 0.197 -0.0647 -2.03 0.284 0.0343 1.25 -0.5511 -0.2315 3037717 ChemDiv3_013215 CCC1Sc2ccccc2NC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I16 compound treatment 0.227 -0.0347 -1.09 0.253 0.00327 0.12 -0.685 -0.626 3121456 ChemDiv3_013216 Clc1ccccc1CNC(=O)CCSCc2ccccc2Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I17 compound treatment 0.235 -0.0267 -0.84 0.218 -0.0317 -1.16 -1.409 -0.9875 3037719 ChemDiv3_013217 Clc1ccc(CN2C(=O)CSc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I18 compound treatment 0.266 0.00427 0.13 0.27 0.0203 0.74 0.6163 0.8218 1482900 ChemDiv3_013218 Brc1ccc(cc1)S(=O)(=O)NC(CC(=O)NC2CC2)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I19 compound treatment 0.262 2.67E-4 0.01 0.285 0.0353 1.28 0.9139 0.7117 3121457 ChemDiv3_013219 CCc1ccc(/C=C/2\Sc3ccccc3N(CC(=O)O)C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I20 compound treatment 0.137 -0.125 -3.91 0.247 -0.00273 -0.1 -2.8322 -0.7249 3037722 ChemDiv3_013220 COC(=O)c1ccc(Sc2ccc(Cl)cc2)c(N)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I21 compound treatment 0.192 -0.0697 -2.18 0.202 -0.0477 -1.74 -2.773 -0.9936 3121458 ChemDiv3_013221 COc1ccc(NC(=S)NCC(c2c[nH]c3ccccc23)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I22 compound treatment 0.268 0.00627 0.2 0.283 0.0333 1.21 0.9953 0.8111 3037723 ChemDiv3_013222 COC(=O)c1cnn2c(C)c(Cc3ccccc3)c(C)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I23 mock treatment 0.27 0.00827 0.26 0.241 -0.00873 -0.32 -0.0418 -0.102 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 I24 positive control 0.0 -0.262 -8.2 0.001 -0.249 -9.06 -12.1994 -0.9988 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J01 compound treatment 0.213 -0.0487 -1.53 0.232 -0.0177 -0.65 -1.5356 -0.9268 3037776 ChemDiv3_013223 O=C(CNC(=S)N(Cc1cccs1)Cc2ccccc2)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J02 compound treatment 0.218 -0.0437 -1.37 0.138 -0.112 -4.07 -3.8451 -0.8957 3037778 ChemDiv3_013224 Clc1ccc(Cn2c(=O)cc(C(=O)NCc3cccs3)c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J03 compound treatment 0.265 0.00327 0.1 0.253 0.00327 0.12 0.1564 0.9972 3037779 ChemDiv3_013225 CC(C)CCNC(=O)c1cnn2c(cc(nc12)c3ccco3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J04 compound treatment 0.208 -0.0537 -1.68 0.22 -0.0297 -1.08 -1.9553 -0.9773 3037780 ChemDiv3_013226 FC(F)(F)c1cccc(c1)N2CCN(CC2)C(=O)c3ccc4SCC(=O)Nc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J05 compound treatment 0.272 0.0103 0.32 0.262 0.0123 0.45 0.5432 0.987 3037782 ChemDiv3_013227 Cc1nc2c(cnn2c(O)c1Cl)C(=O)NCCc3ccccc3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J06 compound treatment 0.275 0.0133 0.42 0.277 0.0273 0.99 0.9958 0.9252 3037784 ChemDiv3_013228 FC(F)(F)c1cc(nc2c(cnn12)C(=O)NCCN3CCCCCC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J07 compound treatment 0.171 -0.0907 -2.84 0.224 -0.0257 -0.94 -2.6716 -0.893 1463194 ChemDiv3_013229 O=C(NC1CCCCC1)c2cc(nc3ccccc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J08 compound treatment 0.236 -0.0257 -0.81 0.237 -0.0127 -0.46 -0.8976 -0.9655 3121459 ChemDiv3_013230 Cc1nc2c(cnn2c(C)c1Cc3ccccc3Cl)C(=O)NCC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J09 compound treatment 0.251 -0.0107 -0.34 0.275 0.0253 0.92 0.4129 0.4215 3037787 ChemDiv3_013231 COc1ccc(cc1)c2cc(C(=O)NCc3cccc(OC)c3)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J10 compound treatment 0.253 -0.00873 -0.27 0.248 -0.00173 -0.06 -0.238 -0.848 3121460 ChemDiv3_013232 CC(C)CCNS(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J11 compound treatment 0.249 -0.0127 -0.4 0.273 0.0233 0.85 0.3171 0.3387 3037790 ChemDiv3_013233 Fc1ccccc1CN(Cc2ccccc2)C(=S)NCC(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J12 compound treatment 0.263 0.00127 0.04 0.28 0.0303 1.1 0.8073 0.7321 3121461 ChemDiv3_013234 CCOC(=O)N1CCN(CC1)C(=O)C2CCN(CC2)S(=O)(=O)N(CC)CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J13 compound treatment 0.24 -0.0217 -0.68 0.248 -0.00173 -0.06 -0.5258 -0.7694 3121462 ChemDiv3_013235 COC(=O)c1cnn2c(NC3CCCCC3)c([nH]c12)c4cccc(Br)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J14 compound treatment 0.161 -0.101 -3.15 0.242 -0.00773 -0.28 -2.4296 -0.7672 3037793 ChemDiv3_013236 CC1CCC(CC1)NC(=O)c2ccccc2C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J15 compound treatment 0.254 -0.00773 -0.24 0.281 0.0313 1.14 0.6338 0.5445 3037794 ChemDiv3_013237 CCCNC(=O)c1c(C)cc(=O)oc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J16 compound treatment 0.252 -0.00973 -0.3 0.267 0.0173 0.63 0.229 0.3278 3121463 ChemDiv3_013238 CCC(Sc1ncccc1C(=O)OC(C)C)C(=O)NCc2ccco2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J17 compound treatment 0.24 -0.0217 -0.68 0.223 -0.0267 -0.97 -1.1695 -0.9847 3121464 ChemDiv3_013239 O=C(NC1CCCC1)c2ccc3SCC(=O)N(Cc4ccccc4)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J18 compound treatment 0.271 0.00927 0.29 0.28 0.0303 1.1 0.9845 0.8638 3037796 ChemDiv3_013240 CCOC(=O)c1cccnc1SC(CC)C(=O)N2CCOCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J19 compound treatment 0.23 -0.0317 -0.99 0.284 0.0343 1.25 0.1796 0.1126 3121465 ChemDiv3_013241 CCN1C(=O)CSc2ccc(cc12)C(=O)NCCc3ccc(OC)c(OC)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J20 compound treatment 0.223 -0.0387 -1.21 0.271 0.0213 0.77 -0.3101 -0.2155 3121466 ChemDiv3_013242 Nc1c(sc2ccc(cc12)S(=O)(=O)N3CCCCC3)C(=O)NCC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J21 compound treatment 0.247 -0.0147 -0.46 0.216 -0.0337 -1.23 -1.1948 -0.9106 3037799 ChemDiv3_013243 CCOc1ccc(NC(=O)CN2C(=O)C3(OCCCO3)c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J22 compound treatment 0.255 -0.00673 -0.21 0.278 0.0283 1.03 0.5787 0.5508 3121467 ChemDiv3_013244 CCc1ccccc1NC(=S)N(Cc2cccc(C)c2)c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J23 mock treatment 0.267 0.00527 0.16 0.255 0.00527 0.19 0.2522 0.9972 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 J24 positive control 0.001 -0.261 -8.16 0.001 -0.249 -9.06 -12.1773 -0.9987 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K01 compound treatment 0.235 -0.0267 -0.84 0.211 -0.0387 -1.41 -1.5892 -0.969 1654888 ChemDiv3_013245 Cc1cccc(c1)n2cnc3cc(ccc23)C(=O)NCCC4=CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K02 compound treatment 0.213 -0.0487 -1.53 0.162 -0.0877 -3.19 -3.3379 -0.9428 3121468 ChemDiv3_013246 COC(=O)c1ccc(/C=C\2/Oc3ccccc3N(Cc4ccccc4F)C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K03 compound treatment 0.276 0.0143 0.45 0.259 0.00927 0.34 0.5545 0.9904 1583889 ChemDiv3_013247 CCN(CC)c1ccc(CNC(CC(=O)O)c2c[nH]c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K04 compound treatment 0.263 0.00127 0.04 0.264 0.0143 0.52 0.3954 0.7589 3036708 ChemDiv3_013248 Fc1cccc(CN2C(=O)CS(=O)c3ccc(cc23)C(=O)NCc4ccc(Cl)cc4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K05 compound treatment 0.274 0.0123 0.38 0.262 0.0123 0.45 0.5874 0.9972 3036709 ChemDiv3_013249 COC(=O)c1ccc2Sc3ccc(C)cc3C(=Nc2c1)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K06 compound treatment 0.288 0.0263 0.82 0.289 0.0393 1.43 1.5926 0.9655 3036711 ChemDiv3_013250 C/C(=N\N)/c1c(C)cc(C)[nH]c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K07 compound treatment 0.148 -0.114 -3.56 0.283 0.0333 1.21 -1.6618 -0.4418 3036713 ChemDiv3_013251 O=S1(=O)CC2(CCCCCCC21)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K08 compound treatment 0.266 0.00427 0.13 0.237 -0.0127 -0.46 -0.2334 -0.4837 3036714 ChemDiv3_013252 OC(=O)c1ccc2SCCN(Cc3ccc(Cl)cc3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K09 compound treatment 0.27 0.00827 0.26 0.294 0.0443 1.61 1.3228 0.8103 3036716 ChemDiv3_013253 COc1cc(CN(C2CCCC2)C(=S)NCC(=O)O)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K10 compound treatment 0.255 -0.00673 -0.21 0.256 0.00627 0.23 0.0123 0.0395 3036718 ChemDiv3_013254 OC(=O)c1[nH]c2ccccc2c1/C=N/Cc3ccccc3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K11 compound treatment 0.235 -0.0267 -0.84 0.25 2.67E-4 0.01 -0.5851 -0.6989 3036719 ChemDiv3_013255 COC(=O)c1ccc2Sc3ccccc3C(=O)Nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K12 compound treatment 0.244 -0.0177 -0.56 0.265 0.0153 0.56 4.0E-4 5.0E-4 3121469 ChemDiv3_013256 CC1CCC(CC1)NC(=O)C2N(C(=O)c3c(C)n(C)c(C)c23)c4ccc(Br)c(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K13 compound treatment 0.214 -0.0477 -1.49 0.266 0.0163 0.59 -0.6381 -0.3969 3036721 ChemDiv3_013257 CC(C)(C)c1ccc2OCC(=O)Nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K14 compound treatment 0.201 -0.0607 -1.9 0.238 -0.0117 -0.43 -1.6469 -0.8449 1188609 ChemDiv3_013258 CCc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K15 compound treatment 0.263 0.00127 0.04 0.294 0.0443 1.61 1.1678 0.7243 3036724 ChemDiv3_013259 CCOC(=O)CN1N=C(CCC1=O)c2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K16 compound treatment 0.227 -0.0347 -1.09 0.257 0.00727 0.26 -0.582 -0.5199 1398475 ChemDiv3_013260 O=C(NC1CCCCCC1)c2ccc3SCC(=O)Nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K17 compound treatment 0.24 -0.0217 -0.68 0.224 -0.0257 -0.94 -1.1438 -0.9877 3121470 ChemDiv3_013261 Clc1ccccc1CN2C(=O)COc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K18 compound treatment 0.254 -0.00773 -0.24 0.262 0.0123 0.45 0.1446 0.2846 3036726 ChemDiv3_013262 CC(=C(C#N)C#N)Nc1cc(C)ccn1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K19 compound treatment 0.172 -0.0897 -2.81 0.285 0.0353 1.28 -1.0789 -0.3492 3121471 ChemDiv3_013263 O=C(NCc1ccc2OCOc2c1)c3ccc(cc3)N4CCCC4=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K20 compound treatment 0.259 -0.00273 -0.09 0.26 0.0103 0.37 0.2038 0.5315 3121472 ChemDiv3_013264 O=C(CSc1ncnc2c3ccccc3sc12)NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K21 compound treatment 0.253 -0.00873 -0.27 0.222 -0.0277 -1.01 -0.9074 -0.8674 3036728 ChemDiv3_013265 COc1ccc2OC(C)(C)CC(=O)Nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K22 compound treatment 0.27 0.00827 0.26 0.291 0.0413 1.5 1.2455 0.8169 1036234 ChemDiv3_013266 CC(C)CC(N1C(=O)c2ccccc2C1=O)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K23 mock treatment 0.276 0.0143 0.45 0.259 0.00927 0.34 0.5545 0.9904 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 K24 positive control -0.001 -0.263 -8.23 0.0 -0.25 -9.09 -12.2473 -0.9988 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L01 compound treatment 0.228 -0.0337 -1.06 0.207 -0.0427 -1.56 -1.8472 -0.9822 3121647 ChemDiv3_013267 CC1CCCCC1NC(=O)c2cnn3c(cc(nc23)c4ccccc4)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L02 compound treatment 0.268 0.00627 0.2 0.261 0.0113 0.41 0.4288 0.943 3036731 ChemDiv3_013268 CCCNC(=O)c1cc(=O)n(Cc2ccc(Cl)cc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L03 compound treatment 0.26 -0.00173 -0.05 0.245 -0.00473 -0.17 -0.1602 -0.8869 3121648 ChemDiv3_013269 FC(F)(F)c1cc(nc2c(cnn12)C(=O)NCc3ccccc3)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L04 compound treatment 0.258 -0.00373 -0.12 0.259 0.00927 0.34 0.1559 0.4366 3036733 ChemDiv3_013270 O=C(NCCCN1CCCCC1)c2ccc3SCC(=O)Nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L05 compound treatment 0.261 -7.33E-4 -0.02 0.249 -7.33E-4 -0.03 -0.0351 -0.9972 3121649 ChemDiv3_013271 Cc1ccc(CNC(=O)c2cnn3c(O)cc(CSc4ccc(Cl)cc4)nc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L06 compound treatment 0.24 -0.0217 -0.68 0.284 0.0343 1.25 0.401 0.2822 3036792 ChemDiv3_013272 O=C(NCc1ccccn1)c2cc(nc3ccccc23)c4cccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L07 compound treatment 0.162 -0.0997 -3.12 0.227 -0.0227 -0.83 -2.7936 -0.8647 3036794 ChemDiv3_013273 O=C(NCc1cccs1)c2cc(nc3ccccc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L08 compound treatment 0.265 0.00327 0.1 0.234 -0.0157 -0.57 -0.3328 -0.5718 3036795 ChemDiv3_013274 Cc1ccccc1Cc2c(C)nc3c(cnn3c2C)C(=O)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L09 compound treatment 0.226 -0.0357 -1.12 0.255 0.00527 0.19 -0.6556 -0.5775 3036796 ChemDiv3_013275 CC1CCCC(NC(=O)CNC(=S)N(Cc2ccc(F)cc2)C3CCCCC3)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L10 compound treatment 0.258 -0.00373 -0.12 0.242 -0.00773 -0.28 -0.2818 -0.9242 3036798 ChemDiv3_013276 CC1CCCCC1NS(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L11 compound treatment 0.255 -0.00673 -0.21 0.262 0.0123 0.45 0.1667 0.3376 3036799 ChemDiv3_013277 Cc1ccc(CN2C(=O)CSc3ccc(cc23)C(=O)NCC4CCCO4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L12 compound treatment 0.265 0.00327 0.1 0.27 0.0203 0.74 0.5941 0.7975 3121650 ChemDiv3_013278 O=C(NCc1ccccc1)C2CCN(CC2)S(=O)(=O)N3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L13 compound treatment 0.219 -0.0427 -1.34 0.241 -0.00873 -0.32 -1.1711 -0.8514 3121651 ChemDiv3_013279 Fc1ccc(Sc2cc(C(=O)NCCCN3CCCCC3)c4ccccc4n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L14 compound treatment 0.263 0.00127 0.04 0.236 -0.0137 -0.5 -0.3255 -0.649 1537317 ChemDiv3_013280 OC(=O)c1ccccc1C(=O)NCCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L15 compound treatment 0.259 -0.00273 -0.09 0.285 0.0353 1.28 0.8475 0.6585 3036801 ChemDiv3_013281 Cc1nc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)nn2c(C)c1Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L16 compound treatment 0.247 -0.0147 -0.46 0.264 0.0143 0.52 0.0411 0.0591 3121652 ChemDiv3_013282 CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)Nc3cccc(Cl)c3)c(C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L17 compound treatment 0.235 -0.0267 -0.84 0.21 -0.0397 -1.45 -1.6149 -0.9662 3036803 ChemDiv3_013283 O=C(NCCc1ccccc1)c2ccc3SCC(=O)N(Cc4ccccc4)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L18 compound treatment 0.206 -0.0557 -1.75 0.271 0.0213 0.77 -0.6865 -0.3596 3121653 ChemDiv3_013284 CCOC(=O)c1cccnc1SCC(=O)NC(C)CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L19 compound treatment 0.22 -0.0417 -1.31 0.279 0.0293 1.07 -0.1705 -0.1011 3121654 ChemDiv3_013285 CCCNC(=O)c1cnn2c(C)c(Cc3ccccc3)c(C)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L20 compound treatment 0.237 -0.0247 -0.77 0.242 -0.00773 -0.28 -0.7468 -0.9062 3036805 ChemDiv3_013286 Cc1cccc(CN(C(=O)Nc2ccc(Cl)c(Cl)c2)c3ccccn3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L21 compound treatment 0.252 -0.00973 -0.3 0.219 -0.0307 -1.12 -1.0068 -0.8681 1251283 ChemDiv3_013287 CC1CCN(CN2C(=O)C3(OCCCO3)c4ccccc24)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L22 compound treatment 0.232 -0.0297 -0.93 0.251 0.00127 0.05 -0.6257 -0.6713 3121655 ChemDiv3_013288 CC(=O)Nc1cc(ccc1Sc2ccc(F)cc2)C(=O)N3CCN(CC3)c4cc(Cl)ccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L23 mock treatment 0.272 0.0103 0.32 0.249 -7.33E-4 -0.03 0.2084 0.6462 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 L24 positive control 0.001 -0.261 -8.16 -0.001 -0.251 -9.13 -12.2288 -0.9984 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M01 compound treatment 0.228 -0.0337 -1.06 0.247 -0.00273 -0.1 -0.8173 -0.7703 1449683 ChemDiv3_013289 CCc1ccc(cc1)n2cnc3cc(ccc23)C(=O)NCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M02 compound treatment 0.188 -0.0737 -2.31 0.188 -0.0617 -2.25 -3.222 -0.9999 3121656 ChemDiv3_013290 COC(=O)c1cc2CN(Cc2s1)C3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M03 compound treatment 0.282 0.0203 0.63 0.261 0.0113 0.41 0.7388 0.9777 1440916 ChemDiv3_013291 OC(=O)c1ccc(CNCc2cccc(Oc3ccccc3)c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M04 compound treatment 0.228 -0.0337 -1.06 0.239 -0.0107 -0.39 -1.0233 -0.9085 3121657 ChemDiv3_013292 Clc1ccc(CNC(=O)Cn2c3CCCCc3c(cc2=O)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M05 compound treatment 0.283 0.0213 0.67 0.266 0.0163 0.59 0.8897 0.9983 3036809 ChemDiv3_013293 OC(=O)CCNCc1cccs1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M06 compound treatment 0.221 -0.0407 -1.28 0.293 0.0433 1.58 0.2121 0.1046 3121658 ChemDiv3_013294 COc1ccc(/C=C\2/Oc3ccccc3N(CC(=O)O)C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M07 compound treatment 0.249 -0.0127 -0.4 0.266 0.0163 0.59 0.1369 0.1917 3036811 ChemDiv3_013295 CCOC(=O)C1CCC(CNCc2ccccc2C)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M08 compound treatment 0.264 0.00227 0.07 0.239 -0.0107 -0.39 -0.2262 -0.5694 3121659 ChemDiv3_013296 COc1ccc(cc1OC)C2OC(=O)CC2C(=O)NCc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M09 compound treatment 0.264 0.00227 0.07 0.292 0.0423 1.54 1.1384 0.7389 3036813 ChemDiv3_013297 CCOC(=O)c1ccc2Sc3ccccc3C(=O)N(C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M10 compound treatment 0.09 -0.172 -5.38 0.091 -0.159 -5.78 -7.8894 -0.9994 3121660 ChemDiv3_013298 Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(Cl)cc3)sc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M11 compound treatment 0.251 -0.0107 -0.34 0.255 0.00527 0.19 -0.1021 -0.2637 3036814 ChemDiv3_013299 OC(=O)CCCc1c([nH]c2ccccc12)[n+]3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M12 compound treatment 0.204 -0.0577 -1.81 0.282 0.0323 1.17 -0.4476 -0.2076 3121661 ChemDiv3_013300 COc1ccc(cc1)C2SCC(N2C(=O)C)C(=O)NCc3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M13 compound treatment 0.226 -0.0357 -1.12 0.254 0.00427 0.16 -0.6814 -0.6031 3121662 ChemDiv3_013301 COC(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c3ccc(C)cc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M14 compound treatment 0.264 0.00227 0.07 0.229 -0.0207 -0.75 -0.4836 -0.6378 3036877 ChemDiv3_013302 CCC(Sc1nc2n[nH]c(C)c2c(=N)n1c3cccc(Cl)c3C)C(=O)N(CC)CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M15 compound treatment 0.264 0.00227 0.07 0.284 0.0343 1.25 0.9324 0.7461 3121663 ChemDiv3_013303 OC(=O)CN1N=C(CCC1=O)c2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M16 compound treatment 0.236 -0.0257 -0.81 0.258 0.00827 0.3 -0.3569 -0.415 1224886 ChemDiv3_013304 O=C(NCCC1=CCCCC1)c2ccc3SCC(=O)Nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M17 compound treatment 0.248 -0.0137 -0.43 0.234 -0.0157 -0.57 -0.7092 -0.99 3037807 ChemDiv3_013305 Fc1ccc(CN2C(=O)/C(=C\C(=O)NCc3ccccc3)/Sc4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M18 compound treatment 0.175 -0.0867 -2.72 0.276 0.0263 0.96 -1.2442 -0.4321 1162072 ChemDiv3_013306 Nc1cc(ccc1Sc2ccccc2C(=O)O)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M19 compound treatment 0.224 -0.0377 -1.18 0.239 -0.0107 -0.39 -1.1118 -0.8934 3037809 ChemDiv3_013307 CCn1cc(CN(Cc2ccccc2)C(=S)Nc3cc(C)ccc3C)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M20 compound treatment 0.25 -0.0117 -0.37 0.26 0.0103 0.37 0.0045 0.0086 3037811 ChemDiv3_013308 CCc1ccc(NC(=O)CSc2ncnc3c4ccccc4sc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M21 compound treatment 0.254 -0.00773 -0.24 0.222 -0.0277 -1.01 -0.8853 -0.8525 1920457 ChemDiv3_013309 Clc1ccc(CNC(=O)c2ccc(Br)o2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M22 compound treatment 0.259 -0.00273 -0.09 0.278 0.0283 1.03 0.6673 0.6461 3037812 ChemDiv3_013310 Cc1nc2c(cnn2c(C)c1Cc3c(F)cccc3Cl)C(=O)NCc4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M23 mock treatment 0.269 0.00727 0.23 0.249 -7.33E-4 -0.03 0.142 0.6199 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 M24 positive control 0.001 -0.261 -8.16 -0.002 -0.252 -9.17 -12.2545 -0.9983 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N01 compound treatment 0.233 -0.0287 -0.9 0.264 0.0143 0.52 -0.2689 -0.2588 3121664 ChemDiv3_013311 OC(=O)c1cnn2c(cc(nc12)c3ccco3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N02 compound treatment 0.266 0.00427 0.13 0.262 0.0123 0.45 0.4103 0.8801 3121665 ChemDiv3_013312 Cc1ccc(Cn2c(=O)cc(C(=O)NCc3cccs3)c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N03 compound treatment 0.281 0.0193 0.6 0.269 0.0193 0.7 0.9227 0.9972 3037816 ChemDiv3_013313 COC(CNC(=O)c1cnn2c(C)c(Cc3c(C)cc(C)cc3C)c(C)nc12)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N04 compound treatment 0.265 0.00327 0.1 0.262 0.0123 0.45 0.3882 0.8471 3121666 ChemDiv3_013314 O=C(NCCCN1CCCC1)c2cc(nc3ccccc23)c4ccncc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N05 compound treatment 0.274 0.0123 0.38 0.264 0.0143 0.52 0.6389 0.989 3037818 ChemDiv3_013315 CCc1ccc(NC(=S)N(CCN2CCOCC2)Cc3ccccc3F)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N06 compound treatment 0.235 -0.0267 -0.84 0.293 0.0433 1.58 0.522 0.2926 3121667 ChemDiv3_013316 O=C(N1CCC2(CC1)OCCO2)c3cc(nc4ccccc34)c5cccnc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N07 compound treatment 0.252 -0.00973 -0.3 0.27 0.0203 0.74 0.3063 0.3836 1712820 ChemDiv3_013317 O=C(NCCc1ccccc1)c2cc(nc3ccccc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N08 compound treatment 0.265 0.00327 0.1 0.245 -0.00473 -0.17 -0.0495 -0.2472 1588871 ChemDiv3_013318 Cc1ccc(Cc2c(C)nc3c(cnn3c2C)C(=O)NC4CCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N09 compound treatment 0.205 -0.0567 -1.78 0.22 -0.0297 -1.08 -2.0217 -0.9718 3036735 ChemDiv3_013319 Fc1ccccc1CN(C2CCCCC2)C(=S)NCC(=O)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N10 compound treatment 0.268 0.00627 0.2 0.251 0.00127 0.05 0.1714 0.8501 1409092 ChemDiv3_013320 OC(=O)c1cccnc1SCC(=O)NC2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N11 compound treatment 0.23 -0.0317 -0.99 0.252 0.00227 0.08 -0.6443 -0.6462 3036737 ChemDiv3_013321 CCCCN(C)c1ccc(cc1NC(=S)Nc2cccc(C)c2)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N12 compound treatment 0.193 -0.0687 -2.15 0.278 0.0283 1.03 -0.7941 -0.3329 1882367 ChemDiv3_013322 Cc1ccc(cc1C)c2cc(C(=O)NCC=C)c3ccccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N13 compound treatment 0.267 0.00527 0.16 0.262 0.0123 0.45 0.4324 0.9083 3036739 ChemDiv3_013323 Cc1cc(=O)oc(C)c1C(=O)NCC2COc3ccccc3O2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N14 compound treatment 0.269 0.00727 0.23 0.24 -0.00973 -0.35 -0.0897 -0.213 3036740 ChemDiv3_013324 OC(=O)c1ccccc1C(=O)NCC2COc3ccccc3O2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N15 compound treatment 0.264 0.00227 0.07 0.276 0.0263 0.96 0.7265 0.7575 3121668 ChemDiv3_013325 COc1ccc(OC)c(NC(=O)CSc2nc3nc(C)c(Cc4ccccc4)c(C)n3n2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N16 compound treatment 0.254 -0.00773 -0.24 0.27 0.0203 0.74 0.3506 0.4514 3036742 ChemDiv3_013326 Cc1ccc(CNC(=O)C2CNc3cc(C)ccc3O2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N17 compound treatment 0.266 0.00427 0.13 0.248 -0.00173 -0.06 0.0498 0.3373 3121669 ChemDiv3_013327 CC(C)NC(=O)c1ccc2SCC(=O)N(Cc3ccccc3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N18 compound treatment 0.213 -0.0487 -1.53 0.25 2.67E-4 0.01 -1.0722 -0.7026 3121670 ChemDiv3_013328 CC(C)CCNC(=O)C1CCN(CC1)c2nc3ccccc3o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N19 compound treatment 0.271 0.00927 0.29 0.285 0.0353 1.28 1.1132 0.8456 3036744 ChemDiv3_013329 COc1cc(cc(OC)c1OC)C(=O)NCCC(=O)NC2CCC(C)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N20 compound treatment 0.268 0.00627 0.2 0.272 0.0223 0.81 0.7121 0.8536 3121671 ChemDiv3_013330 Cc1ccc(NC(=S)N(Cc2cccc(C)c2)c3ccccn3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N21 compound treatment 0.254 -0.00773 -0.24 0.223 -0.0267 -0.97 -0.8595 -0.8569 3036747 ChemDiv3_013331 CC(C)N(C)C1CCN(CC1)C(=S)Nc2ccccc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N22 compound treatment 0.263 0.00127 0.04 0.284 0.0343 1.25 0.9103 0.7292 3121672 ChemDiv3_013332 CC(=O)Nc1cc(ccc1Sc2ccc(Cl)cc2)C(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N23 mock treatment 0.277 0.0153 0.48 0.25 2.67E-4 0.01 0.3449 0.7213 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 N24 positive control 0.002 -0.26 -8.13 -0.002 -0.252 -9.17 -12.2324 -0.9982 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O01 compound treatment 0.247 -0.0147 -0.46 0.266 0.0163 0.59 0.0926 0.1233 1585487 ChemDiv3_013333 COc1ccc(cc1)S(=O)(=O)NCC2CCC(CC2)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O02 compound treatment 0.238 -0.0237 -0.74 0.23 -0.0197 -0.72 -1.0336 -0.9999 3036749 ChemDiv3_013334 COC(=O)c1cc2CN(Cc3ccc(Cl)cc3)Cc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O03 compound treatment 0.283 0.0213 0.67 0.27 0.0203 0.74 0.9927 0.9987 1541675 ChemDiv3_013335 CC(C)C(CC(=O)O)NCc1ccccc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O04 compound treatment 0.276 0.0143 0.45 0.276 0.0263 0.96 0.9922 0.9399 3036751 ChemDiv3_013336 O=C(CN1CCOc2ccccc12)NC3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O05 compound treatment 0.238 -0.0237 -0.74 0.273 0.0233 0.85 0.0735 0.0653 3121851 ChemDiv3_013337 OC(=O)CNC(=S)N(Cc1cccs1)C2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O06 compound treatment 0.284 0.0223 0.7 0.291 0.0413 1.5 1.5555 0.9391 3121852 ChemDiv3_013338 OC(=O)c1ccc2S/C(=C/c3ccccc3)/C(=O)N(Cc4ccc(F)cc4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O07 compound treatment 0.254 -0.00773 -0.24 0.271 0.0213 0.77 0.3763 0.4638 3036753 ChemDiv3_013339 CCOC(=O)C1CCC(CNCc2ccc(OC)cc2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O08 compound treatment 0.275 0.0133 0.42 0.244 -0.00573 -0.21 0.1461 0.3143 3121853 ChemDiv3_013340 CC1CCC2(OC(=O)C(=C2)C)C(C1)C(=O)NCc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O09 compound treatment 0.275 0.0133 0.42 0.294 0.0443 1.61 1.4335 0.8612 3036755 ChemDiv3_013341 CN1C(=O)c2ccccc2Sc3ccc(cc13)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O10 compound treatment 0.252 -0.00973 -0.3 0.24 -0.00973 -0.35 -0.4661 -0.9972 3121854 ChemDiv3_013342 COC(=O)c1ccc2Sc3ccccc3C(=S)Nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O11 compound treatment 0.232 -0.0297 -0.93 0.273 0.0233 0.85 -0.0593 -0.0471 1381204 ChemDiv3_013343 CCOC(=O)C1CCCN(C1)C(=S)Nc2cccc(Cl)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O12 compound treatment 0.274 0.0123 0.38 0.292 0.0423 1.54 1.3598 0.8573 3036816 ChemDiv3_013344 COC(CNC(=O)c1cc2CSCc2s1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O13 compound treatment 0.271 0.00927 0.29 0.271 0.0213 0.77 0.7527 0.9103 3036818 ChemDiv3_013345 NC(=O)c1cccn1Cc2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O14 compound treatment 0.273 0.0113 0.35 0.247 -0.00273 -0.1 0.1791 0.4886 1460833 ChemDiv3_013346 Fc1ccccc1CSCC(=O)NCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O15 compound treatment 0.277 0.0153 0.48 0.296 0.0463 1.68 1.5293 0.8733 1003082 ChemDiv3_013347 OC(=O)CCC(=O)c1ccccc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O16 compound treatment 0.268 0.00627 0.2 0.284 0.0343 1.25 1.021 0.8084 1696468 ChemDiv3_013348 OC(=O)CCS(=O)(=O)Cc1ccccc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O17 compound treatment 0.216 -0.0457 -1.43 0.244 -0.00573 -0.21 -1.1602 -0.8017 3036820 ChemDiv3_013349 Fc1ccc(CN2C(=O)/C(=C\C(=O)N3CCCC3)/Sc4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O18 compound treatment 0.278 0.0163 0.51 0.279 0.0293 1.07 1.1137 0.9429 1566405 ChemDiv3_013350 NC(=O)c1cc(ccc1F)S(=O)(=O)N2CCOCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O19 compound treatment 0.269 0.00727 0.23 0.281 0.0313 1.14 0.9659 0.832 3036822 ChemDiv3_013351 COC(=O)c1cnn(C(=O)c2ccccc2)c1NC(=S)Nc3ccc(C)cc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O20 compound treatment 0.266 0.00427 0.13 0.267 0.0173 0.63 0.539 0.8386 3036823 ChemDiv3_013352 CCN(C(=O)CSc1ncnc2c3ccccc3sc12)c4cccc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O21 compound treatment 0.246 -0.0157 -0.49 0.217 -0.0327 -1.19 -1.1911 -0.9236 3121855 ChemDiv3_013353 COC(=O)c1ccc(cc1)C2N(Cc3ccc(F)cc3)CCCN2Cc4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O22 compound treatment 0.271 0.00927 0.29 0.297 0.0473 1.72 1.4221 0.8148 3036824 ChemDiv3_013354 COC(=O)c1cnn2c(O)c(C(C)C)c(C)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O23 mock treatment 0.232 -0.0297 -0.93 0.255 0.00527 0.19 -0.5228 -0.5499 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 O24 positive control 0.001 -0.261 -8.16 -0.003 -0.253 -9.2 -12.2803 -0.9982 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P01 compound treatment 0.24 -0.0217 -0.68 0.262 0.0123 0.45 -0.1654 -0.2032 3121856 ChemDiv3_013355 CC1CCCC(NC(=O)c2ccc3SCC(=O)Nc3c2)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P02 compound treatment 0.29 0.0283 0.89 0.282 0.0323 1.17 1.4566 0.9903 3121857 ChemDiv3_013356 CCCNC(=O)c1cc(=O)n(Cc2ccc(C)cc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P03 compound treatment 0.279 0.0173 0.54 0.274 0.0243 0.88 1.0071 0.9722 3036828 ChemDiv3_013357 COc1cccc(CNC(=O)c2cnn3c(C)c(Cc4c(C)cc(C)cc4C)c(C)nc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P04 compound treatment 0.273 0.0113 0.35 0.269 0.0193 0.7 0.7455 0.9494 3121858 ChemDiv3_013358 O=C(CCC1CC(=O)Nc2ccccc12)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P05 compound treatment 0.185 -0.0767 -2.4 0.239 -0.0107 -0.39 -1.9754 -0.8115 3121859 ChemDiv3_013359 COc1cccc(NC(=S)N(Cc2ccc(C)o2)Cc3ccccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P06 compound treatment 0.284 0.0223 0.7 0.292 0.0423 1.54 1.5813 0.9359 3036831 ChemDiv3_013360 O=C(NC1CC1)c2cc(nc3ccccc23)c4cccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P07 compound treatment 0.267 0.00527 0.16 0.274 0.0243 0.88 0.7414 0.8248 3121860 ChemDiv3_013361 COC(CNC(=O)c1cc(nc2ccccc12)c3ccccc3)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P08 compound treatment 0.277 0.0153 0.48 0.25 2.67E-4 0.01 0.3449 0.7213 1397765 ChemDiv3_013362 Cc1nc2c(cnn2c(C)c1Cc3ccc(Cl)cc3)C(=O)N4CCc5ccccc5C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P09 compound treatment 0.268 0.00627 0.2 0.29 0.0403 1.47 1.1755 0.7947 3121861 ChemDiv3_013363 Cc1ccc(CN(Cc2ccccc2)C(=S)NCC(=O)N3CCC4(CC3)OCCO4)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P10 compound treatment 0.264 0.00227 0.07 0.244 -0.00573 -0.21 -0.0974 -0.4419 3121862 ChemDiv3_013364 OC(=O)c1cccnc1SCC(=O)NCCC2=CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P11 compound treatment 0.172 -0.0897 -2.81 0.205 -0.0447 -1.63 -3.1386 -0.9664 3036835 ChemDiv3_013365 CCN(C(=O)CSc1nc2nc(C)c(Cc3cc(C)ccc3C)c(C)n2n1)c4cccc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P12 compound treatment 0.265 0.00327 0.1 0.282 0.0323 1.17 0.9031 0.7658 3121863 ChemDiv3_013366 O=C(CC(C(=O)N1CCc2ccccc12)n3ccnc3)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P13 compound treatment 0.249 -0.0127 -0.4 0.239 -0.0107 -0.39 -0.5583 -0.9999 3036837 ChemDiv3_013367 Cc1cc(=O)oc(C)c1C(=O)NC2CCCc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P14 compound treatment 0.277 0.0153 0.48 0.246 -0.00373 -0.14 0.2419 0.4867 3121864 ChemDiv3_013368 O=C(CC(C(=O)N1CCc2ccccc12)n3ccnc3)N4CCc5ccccc5C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P15 compound treatment 0.272 0.0103 0.32 0.287 0.0373 1.36 1.1868 0.8511 3121865 ChemDiv3_013369 CCc1ccc(cc1)N2C(=O)C3CCCN3C2=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P16 compound treatment 0.265 0.00327 0.1 0.275 0.0253 0.92 0.7229 0.7809 3036880 ChemDiv3_013370 COc1cccc(NC(=O)c2oc3ccc(cc3c2C)S(=O)(=O)N4CC(C)CC(C)C4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P17 compound treatment 0.204 -0.0577 -1.81 0.248 -0.00173 -0.06 -1.323 -0.7313 3036881 ChemDiv3_013371 CC(C)NC(=O)c1ccc2Sc3ccccc3C(=O)N(Cc4cccc(C)c4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P18 compound treatment 0.274 0.0123 0.38 0.282 0.0323 1.17 1.1024 0.8918 1224632 ChemDiv3_013372 CCC(C)NC(=O)C1CCCN(C1)S(=O)(=O)c2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P19 compound treatment 0.271 0.00927 0.29 0.295 0.0453 1.65 1.3707 0.819 3036883 ChemDiv3_013373 COc1cc(cc(OC)c1OC)C(=O)NCCC(=O)NC2CCCc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P20 compound treatment 0.27 0.00827 0.26 0.275 0.0253 0.92 0.8336 0.8722 3036885 ChemDiv3_013374 Cn1cc(CCC(=O)NC2CCCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P21 compound treatment 0.252 -0.00973 -0.3 0.224 -0.0257 -0.94 -0.8781 -0.8912 3036887 ChemDiv3_013375 CCc1ccc(NC(=S)N2CCC(CC2)N(C)C(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P22 compound treatment 0.267 0.00527 0.16 0.287 0.0373 1.36 1.0761 0.7873 3121866 ChemDiv3_013376 CCC(C)NC(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(=O)C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P23 mock treatment 0.204 -0.0577 -1.81 0.257 0.00727 0.26 -1.0912 -0.5973 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2038 P24 positive control 0.001 -0.261 -8.16 0.001 -0.249 -9.06 -12.1773 -0.9987 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A01 compound treatment 0.096 -0.157 -4.9 0.198 -0.0632 -2.3 -5.0943 -0.9405 3036889 ChemDiv3_013377 CCN(C(=O)CSc1ncccc1C(=O)OC(C)C)c2cccc(C)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A02 compound treatment 0.183 -0.0696 -2.18 0.209 -0.0522 -1.9 -2.8848 -0.9977 3121867 ChemDiv3_013378 Cc1cccc(NC(=S)N(CCc2ccncc2)C3CCCCC3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A03 compound treatment 0.083 -0.17 -5.31 0.231 -0.0302 -1.1 -4.5325 -0.8357 3121868 ChemDiv3_013379 CC1CCCC(C)N1CCNC(=O)c2ccc(Sc3ccc(C)cc3)c(NC(=O)C)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A04 compound treatment 0.093 -0.16 -5.0 0.259 -0.00219 -0.08 -3.5902 -0.7183 3036891 ChemDiv3_013380 CC(C)CCNC(=O)C1CCN(CC1)C(=O)N(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A05 compound treatment 0.073 -0.18 -5.62 0.217 -0.0442 -1.61 -5.1144 -0.8743 3121869 ChemDiv3_013381 CCN1C(=O)c2ccccc2Sc3ccc(cc13)C(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A06 compound treatment 0.114 -0.139 -4.34 0.254 -0.00719 -0.26 -3.254 -0.7484 3036894 ChemDiv3_013382 O=C(CN1N=C(CCC1=O)c2ccccc2)NC3CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A07 compound treatment 0.106 -0.147 -4.59 0.219 -0.0422 -1.54 -4.3322 -0.8949 3121870 ChemDiv3_013383 CCC(C)NC(=O)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A08 compound treatment 0.066 -0.187 -5.84 0.253 -0.00819 -0.3 -4.3425 -0.7422 3036896 ChemDiv3_013384 O=C(NCCC1=CCCCC1)C2CCN(CC2)S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A09 compound treatment 0.129 -0.124 -3.87 0.247 -0.0142 -0.52 -3.102 -0.7944 3121871 ChemDiv3_013385 COc1ccc(Br)cc1CNC(=O)C2CCCN(C2)c3nc4ccccc4o3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A10 compound treatment 0.084 -0.169 -5.28 0.234 -0.0272 -0.99 -4.4332 -0.8253 3036897 ChemDiv3_013386 Cc1ccc(CSCCC(=O)N2CCN(CC2)c3cccc(C)c3C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A11 compound treatment 0.1 -0.153 -4.78 0.22 -0.0412 -1.5 -4.4393 -0.8864 3121872 ChemDiv3_013387 CC(C)CCN(C)C1CCN(CC1)S(=O)(=O)c2cccc(Cl)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A12 compound treatment 0.062 -0.191 -5.97 0.267 0.00581 0.21 -4.0706 -0.6816 3036900 ChemDiv3_013388 CS(=O)(=O)N1CCCC(C1)C(=O)NCC=C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A13 compound treatment 0.117 -0.136 -4.25 0.248 -0.0132 -0.48 -3.342 -0.7821 3121873 ChemDiv3_013389 O=C(CNC(=O)c1cccs1)N2CCCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A14 compound treatment 0.043 -0.21 -6.56 0.24 -0.0212 -0.77 -5.1865 -0.7848 3121874 ChemDiv3_013390 CCS(=O)(=O)N1CCC(CC1)C(=O)N2CCc3ccccc3C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A15 compound treatment 0.092 -0.161 -5.03 0.277 0.0158 0.58 -3.1489 -0.6221 3036903 ChemDiv3_013391 FC(F)(F)c1cccc(c1)S(=O)(=O)N(CCCN2CCOCC2)Cc3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A16 compound treatment 0.097 -0.156 -4.87 0.267 0.00581 0.21 -3.2957 -0.6758 3121875 ChemDiv3_013392 O=C(CN1C(=O)COc2ccccc12)NCCN3CCN(Cc4ccccc4)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A17 compound treatment 0.069 -0.184 -5.75 0.233 -0.0282 -1.03 -4.791 -0.8204 3036942 ChemDiv3_013393 CCC1Oc2ccccc2N(CC(=O)N3CCOCC3)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A18 compound treatment 0.081 -0.172 -5.37 0.265 0.00381 0.14 -3.7014 -0.6886 3036943 ChemDiv3_013394 O=C(NCCc1ccccc1)C2CN(C3CCCC3)C(=O)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A19 compound treatment 0.088 -0.165 -5.15 0.262 8.12E-4 0.03 -3.6237 -0.703 3036945 ChemDiv3_013395 O=C(CCN1C(=O)COc2ccccc12)NC3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A20 compound treatment 0.09 -0.163 -5.09 0.271 0.00981 0.36 -3.3477 -0.6559 3036946 ChemDiv3_013396 Cc1ccc(cc1)c2ccc(=O)n(CC(=O)N3CCCCC3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A21 compound treatment 0.069 -0.184 -5.75 0.246 -0.0152 -0.55 -4.4563 -0.7716 3036947 ChemDiv3_013397 COCCN(C1CCN(CC1)C(C)C)C(=O)Nc2ccc(Cl)c(Cl)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A22 compound treatment 0.054 -0.199 -6.22 0.231 -0.0302 -1.1 -5.1747 -0.8194 3036948 ChemDiv3_013398 Cc1ccccc1CSCc2ccc(o2)C(=O)NCc3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A23 mock treatment 0.081 -0.172 -5.37 0.269 0.00781 0.28 -3.5984 -0.6687 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 A24 positive control 0.004 -0.249 -7.78 0.0 -0.261 -9.51 -12.2293 -0.9951 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B01 compound treatment 0.268 0.0154 0.48 0.279 0.0178 0.65 0.7996 0.9894 3036950 ChemDiv3_013399 O=C(CCn1nc(ccc1=O)c2ccccc2)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B02 compound treatment 0.243 -0.0096 -0.3 0.256 -0.00519 -0.19 -0.3461 -0.9749 3121876 ChemDiv3_013400 Brc1ccc2[nH]c(=O)cc(C(=O)NC3CCCC3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B03 compound treatment 0.261 0.0084 0.26 0.27 0.00881 0.32 0.4129 0.9951 3122060 ChemDiv3_013401 COc1ccc(CN2CC(CC2=O)C(=O)NCCCN3CCC(C)CC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B04 compound treatment 0.264 0.0114 0.36 0.263 0.00181 0.07 0.2991 0.8239 3036953 ChemDiv3_013402 C=CCNC(=O)CN1C(=O)/C(=C/c2ccccc2)/Sc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B05 compound treatment 0.255 0.0024 0.08 0.26 -0.00119 -0.04 0.0226 0.2603 3122061 ChemDiv3_013403 CCC(C)NC(=O)C1CCC(=O)N1CCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B06 compound treatment 0.255 0.0024 0.08 0.253 -0.00819 -0.3 -0.1577 -0.5128 3122062 ChemDiv3_013404 CC1CCN(CC1)S(=O)(=O)c2ccc3nc(cc(C(=O)NCC4CCCO4)c3c2)c5cccnc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B07 compound treatment 0.216 -0.0366 -1.15 0.227 -0.0342 -1.24 -1.6906 -0.9991 3036955 ChemDiv3_013405 CCc1ccc(Sc2cc(C(=O)NC3CC3)c4ccccc4n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B08 compound treatment 0.253 4.0E-4 0.01 0.261 -1.88E-4 -0.01 0.004 0.2825 3036957 ChemDiv3_013406 CC(N(C1CCCCC1)C(=O)Nc2ccccc2)c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B09 compound treatment 0.266 0.0134 0.42 0.246 -0.0152 -0.55 -0.0943 -0.1359 3122063 ChemDiv3_013407 CC1CCCC(C)N1CCNC(=O)C2C3OC4(CN(Cc5ccccc5Cl)C(=O)C24)C=C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B10 compound treatment 0.203 -0.0496 -1.55 0.213 -0.0482 -1.75 -2.3389 -0.9982 3122064 ChemDiv3_013408 COC(CNC(=O)CN1C(=O)/C(=C\c2ccc(Cl)cc2)/Oc3ccc(cc13)C(C)(C)C)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B11 compound treatment 0.224 -0.0286 -0.9 0.253 -0.00819 -0.3 -0.8441 -0.8942 3036960 ChemDiv3_013409 CCCS(=O)(=O)N1CCC(CC1)C(=O)N2CCC3(CC2)OCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B12 compound treatment 0.218 -0.0346 -1.08 0.266 0.00481 0.18 -0.6422 -0.5851 3122065 ChemDiv3_013410 COCCN(C1CCN(CC1)C(=O)C)C(=S)Nc2cc(F)cc(F)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B13 compound treatment 0.283 0.0304 0.95 0.249 -0.0122 -0.44 0.3593 0.3421 3036961 ChemDiv3_013411 CNC(=O)C1CN(CCc2ccc(C)cc2)C(=O)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B14 compound treatment 0.222 -0.0306 -0.96 0.234 -0.0272 -0.99 -1.3775 -0.9999 3122066 ChemDiv3_013412 O=C(NCCC1=CCCCC1)C2CCC(CNS(=O)(=O)c3ccccc3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B15 compound treatment 0.261 0.0084 0.26 0.271 0.00981 0.36 0.4386 0.9887 3036963 ChemDiv3_013413 COC(CNC(=O)c1cc(Sc2nnc(C)s2)nc3ccccc13)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B16 compound treatment 0.252 -6.0E-4 -0.02 0.235 -0.0262 -0.95 -0.6875 -0.7209 3122067 ChemDiv3_013414 O=C(N1CCCCC1)c2ccc(/C=C\3/Sc4ccccc4NC3=O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B17 compound treatment 0.252 -6.0E-4 -0.02 0.24 -0.0212 -0.77 -0.5588 -0.7241 3122068 ChemDiv3_013415 CN(CCNC(=O)c1cc(Sc2nnc(C)s2)nc3ccccc13)Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B18 compound treatment 0.241 -0.0116 -0.36 0.251 -0.0102 -0.37 -0.5191 -0.9999 3036966 ChemDiv3_013416 Fc1cccc(Cl)c1CN2N=C(CCC2=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B19 compound treatment 0.218 -0.0346 -1.08 0.251 -0.0102 -0.37 -1.0284 -0.898 3122069 ChemDiv3_013417 COc1ccc(cc1)C2=NN(CC(=O)NCc3ccc(C)cc3)C(=O)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B20 compound treatment 0.166 -0.0866 -2.71 0.24 -0.0212 -0.77 -2.463 -0.8736 3036967 ChemDiv3_013418 COc1ccccc1NC(=S)N(Cc2cccn2Cc3ccc(F)cc3Cl)Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B21 compound treatment 0.24 -0.0126 -0.39 0.248 -0.0132 -0.48 -0.6185 -0.9952 3036915 ChemDiv3_013419 CSc1cccc(NC(=S)NCc2cccn2C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B22 compound treatment 0.228 -0.0246 -0.77 0.252 -0.00919 -0.33 -0.7812 -0.9303 3036916 ChemDiv3_013420 COc1ccc(cc1)c2ccc(=O)n(CC(=O)N(C)c3ccccc3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B23 mock treatment 0.234 -0.0186 -0.58 0.266 0.00481 0.18 -0.2879 -0.4734 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 B24 positive control 0.0 -0.253 -7.91 0.0 -0.261 -9.51 -12.3178 -0.9958 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C01 compound treatment 0.238 -0.0146 -0.46 0.238 -0.0232 -0.84 -0.9203 -0.9585 3036918 ChemDiv3_013421 COc1ccc(NC(=O)CSc2ncccc2C(=O)Oc3ccccc3Cl)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C02 compound treatment 0.274 0.0214 0.67 0.275 0.0138 0.5 0.8295 0.99 3036919 ChemDiv3_013422 CCc1ccc(NC(=O)N(CCN(C)C)C(C)c2cccnc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C03 compound treatment 0.272 0.0194 0.61 0.267 0.00581 0.21 0.5792 0.9004 3036920 ChemDiv3_013423 COc1ccc(CCNC(=O)c2ccc(Sc3ccc(C)cc3)c(NC(=O)C)c2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C04 compound treatment 0.271 0.0184 0.58 0.27 0.00881 0.32 0.6343 0.9618 3036923 ChemDiv3_013424 CN(C)C(=O)N1CCC(CC1)C(=O)NCCC2=CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C05 compound treatment 0.268 0.0154 0.48 0.272 0.0108 0.39 0.6194 0.9949 3122070 ChemDiv3_013425 CCC(C)NC(=O)C1CCCN(C1)S(=O)(=O)N2CCC(C)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C06 compound treatment 0.311 0.0584 1.83 0.265 0.00381 0.14 1.3913 0.7586 3036970 ChemDiv3_013426 CC(C)CCNC(=O)Cn1nc(ccc1=O)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C07 compound treatment 0.274 0.0214 0.67 0.257 -0.00419 -0.15 0.366 0.5326 3036971 ChemDiv3_013427 Clc1ccc(CS(=O)(=O)Cc2ccc(o2)C(=O)N3CCCC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C08 compound treatment 0.254 0.0014 0.04 0.268 0.00681 0.25 0.2064 0.8194 3036973 ChemDiv3_013428 O=C(Cn1nc(ccc1=O)c2ccccc2)NCCCN3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C09 compound treatment 0.253 4.0E-4 0.01 0.228 -0.0332 -1.21 -0.8456 -0.6997 3036974 ChemDiv3_013429 Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)CN3C(=O)COc4ccc(cc34)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C10 compound treatment 0.289 0.0364 1.14 0.256 -0.00519 -0.19 0.6724 0.582 3036976 ChemDiv3_013430 COc1ccc(CNC(=O)CCSCc2ccc(C)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C11 compound treatment 0.254 0.0014 0.04 0.231 -0.0302 -1.1 -0.7462 -0.6784 3036978 ChemDiv3_013431 Clc1cccc(CN2C(=O)c3ccccc3Sc4ccc(cc24)C(=O)NCC=C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C12 compound treatment 0.239 -0.0136 -0.43 0.28 0.0188 0.68 0.1832 0.2272 3122071 ChemDiv3_013432 CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(CC1)C(=O)NCc2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C13 compound treatment 0.301 0.0484 1.52 0.257 -0.00419 -0.15 0.9639 0.6328 3036981 ChemDiv3_013433 Clc1ccc(NC(=O)N(CCCN2CCOCC2)Cc3cccnc3)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C14 compound treatment 0.243 -0.0096 -0.3 0.262 8.12E-4 0.03 -0.1916 -0.6345 3122072 ChemDiv3_013434 CC1CCN(CC1)C(=O)CN2N=C(CCC2=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C15 compound treatment 0.264 0.0114 0.36 0.285 0.0238 0.87 0.8655 0.9231 3036984 ChemDiv3_013435 O=S(=O)(N(CCCN1CCOCC1)Cc2cccs2)c3ccc(cc3)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C16 compound treatment 0.272 0.0194 0.61 0.271 0.00981 0.36 0.6822 0.968 3122073 ChemDiv3_013436 CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(CC1)C(=O)N2CCOCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C17 compound treatment 0.28 0.0274 0.86 0.266 0.00481 0.18 0.7306 0.8343 3036987 ChemDiv3_013437 O=C(C1CCN(CC1)S(=O)(=O)N2CCCCC2)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C18 compound treatment 0.28 0.0274 0.86 0.267 0.00581 0.21 0.7563 0.8559 3122074 ChemDiv3_013438 COc1ccc(CNC(=O)C2CN(C3CCCC3)C(=O)C2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C19 compound treatment 0.267 0.0144 0.45 0.258 -0.00319 -0.12 0.2368 0.5085 3122075 ChemDiv3_013439 COc1ccc(CNC(=O)c2cc(=O)[nH]c3ccc(cc23)S(=O)(=O)N4CCCCC4C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C20 compound treatment 0.268 0.0154 0.48 0.267 0.00581 0.21 0.4906 0.9317 3036991 ChemDiv3_013440 CCC(C)NC(=O)CN1C(=O)C(CC)Sc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C21 compound treatment 0.27 0.0174 0.54 0.269 0.00781 0.28 0.5864 0.9541 3122076 ChemDiv3_013441 Cc1ccc(cc1)S(=O)(=O)NCCC(=O)N2CCN(Cc3ccccc3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C22 compound treatment 0.242 -0.0106 -0.33 0.227 -0.0342 -1.24 -1.1149 -0.8654 3037682 ChemDiv3_013442 CCc1ccc(NC(=O)N(Cc2ccco2)C(C)c3cccs3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C23 mock treatment 0.255 0.0024 0.08 0.26 -0.00119 -0.04 0.0226 0.2603 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 C24 positive control 0.0 -0.253 -7.91 0.0 -0.261 -9.51 -12.3178 -0.9958 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D01 compound treatment 0.273 0.0204 0.64 0.278 0.0168 0.61 0.8846 0.9998 3122077 ChemDiv3_013443 CC(C)NC(=O)CCn1nc(ccc1=O)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D02 compound treatment 0.256 0.0034 0.11 0.251 -0.0102 -0.37 -0.187 -0.4846 3037687 ChemDiv3_013444 Cc1ccc(CNC(=O)c2cc(=O)[nH]c3ccc(Br)cc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D03 compound treatment 0.272 0.0194 0.61 0.273 0.0118 0.43 0.7337 0.9857 3122078 ChemDiv3_013445 Clc1ccc(cc1)c2ccc(=O)n(CCC(=O)NCc3cccnc3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D04 compound treatment 0.289 0.0364 1.14 0.285 0.0238 0.87 1.4191 0.9909 3037691 ChemDiv3_013446 COCCN(C(C)c1ccccn1)C(=S)Nc2cccc(Cl)c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D05 compound treatment 0.263 0.0104 0.33 0.261 -1.88E-4 -0.01 0.2255 0.6921 3122079 ChemDiv3_013447 CC1CCN(CCCNC(=O)C2CN(CCc3ccccc3)C(=O)C2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D06 compound treatment 0.293 0.0404 1.27 0.257 -0.00419 -0.15 0.7867 0.6174 3037758 ChemDiv3_013448 CC(N(C1CCCCC1)C(=S)Nc2cccc(Cl)c2C)c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D07 compound treatment 0.264 0.0114 0.36 0.251 -0.0102 -0.37 -0.0099 -0.0192 3122080 ChemDiv3_013449 CCc1ccc(Sc2cc(C(=O)NCC3CCCO3)c4ccccc4n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D08 compound treatment 0.241 -0.0116 -0.36 0.248 -0.0132 -0.48 -0.5964 -0.9905 3037763 ChemDiv3_013450 Cc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)N3CCN(CC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D09 compound treatment 0.27 0.0174 0.54 0.249 -0.0122 -0.44 0.0715 0.1017 3122081 ChemDiv3_013451 CC1CCCC(NC(=O)c2ccc(N3CCCCC3)c(NS(=O)(=O)c4ccc(C)cc4)c2)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D10 compound treatment 0.266 0.0134 0.42 0.236 -0.0252 -0.92 -0.3518 -0.3488 3037767 ChemDiv3_013452 COc1ccc(cc1)N2CCC(CNC(=O)Nc3ccccc3)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D11 compound treatment 0.273 0.0204 0.64 0.254 -0.00719 -0.26 0.2666 0.3863 3122082 ChemDiv3_013453 CC1CCC(CC1)NC(=O)c2ccc(c(NC(=O)C)c2)S(=O)(=O)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D12 compound treatment 0.23 -0.0226 -0.71 0.274 0.0128 0.47 -0.1705 -0.2012 3122083 ChemDiv3_013454 COCCN(C1CCN(CC1)C(=O)C)C(=O)Nc2ccc(OC)cc2OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D13 compound treatment 0.288 0.0354 1.11 0.255 -0.00619 -0.23 0.6245 0.5521 3037774 ChemDiv3_013455 CC(C)CCN1CC(CC1=O)C(=O)NCc2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D14 compound treatment 0.237 -0.0156 -0.49 0.253 -0.00819 -0.3 -0.5562 -0.9719 3036687 ChemDiv3_013456 CN(CCC#N)C(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D15 compound treatment 0.267 0.0144 0.45 0.272 0.0108 0.39 0.5972 0.9977 3122084 ChemDiv3_013457 Cc1nnc(Sc2cc(C(=O)NCc3ccccn3)c4ccccc4n2)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D16 compound treatment 0.227 -0.0256 -0.8 0.247 -0.0142 -0.52 -0.9321 -0.9774 3036693 ChemDiv3_013458 O=C(NC1CCCC1)c2ccc(/C=C\3/Sc4ccccc4NC3=O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D17 compound treatment 0.256 0.0034 0.11 0.236 -0.0252 -0.92 -0.5732 -0.6209 3122085 ChemDiv3_013459 CC1CC(C)CN(CCCNC(=O)c2cc(Sc3nnc(C)s3)nc4ccccc24)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D18 compound treatment 0.278 0.0254 0.8 0.267 0.00581 0.21 0.7121 0.8652 3036698 ChemDiv3_013460 CN(C(=O)CN1N=C(CCC1=O)c2ccc(Cl)cc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D19 compound treatment 0.274 0.0214 0.67 0.261 -1.88E-4 -0.01 0.469 0.6999 3122264 ChemDiv3_013461 COC(CNC(=O)c1ccc2n(cnc2c1)C3CCCCCC3)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D20 compound treatment 0.204 -0.0486 -1.52 0.199 -0.0622 -2.26 -2.6772 -0.9813 3122265 ChemDiv3_013462 CC1CCCCC1NC(=O)c2ccc(/C=C\3/Sc4ccccc4NC3=O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D21 compound treatment 0.26 0.0074 0.23 0.262 8.12E-4 0.03 0.1848 0.791 3036703 ChemDiv3_013463 CCOc1ccccc1NC(=S)NCc2cccn2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D22 compound treatment 0.227 -0.0256 -0.8 0.223 -0.0382 -1.39 -1.55 -0.9658 3122266 ChemDiv3_013464 CCc1ccc(NC(=O)Cn2nc(ccc2=O)c3ccc(OC)cc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D23 mock treatment 0.256 0.0034 0.11 0.27 0.00881 0.32 0.3022 0.8938 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 D24 positive control 0.001 -0.252 -7.88 0.001 -0.26 -9.47 -12.27 -0.9958 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E01 compound treatment 0.267 0.0144 0.45 0.272 0.0108 0.39 0.5972 0.9977 3036776 ChemDiv3_013465 CCCN(CCC)C(=O)CSc1ncccc1C(=O)Oc2ccccc2Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E02 compound treatment 0.267 0.0144 0.45 0.255 -0.00619 -0.23 0.1595 0.3165 3036779 ChemDiv3_013466 CC(C)N(C(C)c1ccccn1)C(=S)Nc2cccc(c2)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E03 compound treatment 0.228 -0.0246 -0.77 0.23 -0.0312 -1.14 -1.3477 -0.9821 3122267 ChemDiv3_013467 CC(=O)Nc1cc(ccc1Sc2ccc(C)cc2)C(=O)NCCc3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E04 compound treatment 0.254 0.0014 0.04 0.267 0.00581 0.21 0.1807 0.8358 3122268 ChemDiv3_013468 CCC1Oc2ccc(C)cc2N(CC(=O)NCCCN3CCN(CC3)c4ccccc4F)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E05 compound treatment 0.261 0.0084 0.26 0.267 0.00581 0.21 0.3356 0.9942 3036783 ChemDiv3_013469 CC1CC(C)CN(C1)C(=O)c2ccc(Sc3ccc(Cl)cc3)c(NC(=O)C)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E06 compound treatment 0.272 0.0194 0.61 0.261 -1.88E-4 -0.01 0.4247 0.6991 3122269 ChemDiv3_013470 O=C(Cn1nc(ccc1=O)c2ccccc2)NCc3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E07 compound treatment 0.223 -0.0296 -0.93 0.244 -0.0172 -0.63 -1.0979 -0.9817 3122270 ChemDiv3_013471 CCOC(=O)c1cccnc1SCC(=O)Nc2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E08 compound treatment 0.26 0.0074 0.23 0.274 0.0128 0.47 0.4937 0.9478 3036789 ChemDiv3_013472 CCS(=O)(=O)N1CCC(CC1)C(=O)NC2CCCCC2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E09 compound treatment 0.285 0.0324 1.01 0.25 -0.0112 -0.41 0.4294 0.3927 3122271 ChemDiv3_013473 COc1ccc(CCNC(=O)CCCc2cn(C)c3ccccc23)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E10 compound treatment 0.276 0.0234 0.73 0.26 -0.00119 -0.04 0.4876 0.6642 3036860 ChemDiv3_013474 Cc1ccc(CNC(=O)CCSCc2ccc(C)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E11 compound treatment 0.18 -0.0726 -2.27 0.169 -0.0922 -3.36 -3.9811 -0.982 3036863 ChemDiv3_013475 Sc1ncccc1C(=O)n2ccnc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E12 compound treatment 0.234 -0.0186 -0.58 0.266 0.00481 0.18 -0.2879 -0.4734 3036865 ChemDiv3_013476 CS(=O)(=O)N1CCCC(C1)C(=O)N2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E13 compound treatment 0.293 0.0404 1.27 0.251 -0.0102 -0.37 0.6322 0.4796 3122272 ChemDiv3_013477 CCOc1ccc(NC(=O)N(CCCN2CCOCC2)Cc3cccnc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E14 compound treatment 0.239 -0.0136 -0.43 0.257 -0.00419 -0.15 -0.4089 -0.9041 3036868 ChemDiv3_013478 C=CCNC(=O)CN1N=C(CCC1=O)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E15 compound treatment 0.269 0.0164 0.51 0.274 0.0128 0.47 0.693 0.9989 3122273 ChemDiv3_013479 CCc1ccc(CNC(=O)C2CCN(CC2)S(=O)(=O)N3CCCCC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E16 compound treatment 0.278 0.0254 0.8 0.208 -0.0532 -1.94 -0.807 -0.3855 3122274 ChemDiv3_013480 CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(CC1)C(=O)N2CCc3ccccc3C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E17 compound treatment 0.262 0.0094 0.29 0.241 -0.0202 -0.74 -0.3116 -0.3936 3036873 ChemDiv3_013481 CC1CCN(CCCNC(=O)c2ccc3n(cnc3c2)C4CCCC4)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E18 compound treatment 0.283 0.0304 0.95 0.238 -0.0232 -0.84 0.0761 0.0598 3122275 ChemDiv3_013482 Fc1ccc(CSCC(=O)NC2CCCCC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E19 compound treatment 0.253 4.0E-4 0.01 0.253 -0.00819 -0.3 -0.2019 -0.6768 3036925 ChemDiv3_013483 COCCN(C1CCN(CC1)C(C)C)C(=S)Nc2ccc(cc2)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E20 compound treatment 0.25 -0.0026 -0.08 0.253 -0.00819 -0.3 -0.2684 -0.8684 3122276 ChemDiv3_013484 CC1CCCCN1CCNC(=O)Cn2nc(ccc2=O)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E21 compound treatment 0.272 0.0194 0.61 0.27 0.00881 0.32 0.6565 0.9555 3036929 ChemDiv3_013485 CCOC(=O)N1CCC(CC1)N(CCOC)C(=S)Nc2ccc(C)cc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E22 compound treatment 0.261 0.0084 0.26 0.24 -0.0212 -0.77 -0.3595 -0.4411 3122277 ChemDiv3_013486 CC1CCN(CC1)C(=O)Cn2nc(ccc2=O)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E23 mock treatment 0.251 -0.0016 -0.05 0.27 0.00881 0.32 0.1915 0.5896 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 E24 positive control 0.003 -0.25 -7.82 0.001 -0.26 -9.47 -12.2257 -0.9954 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F01 compound treatment 0.27 0.0174 0.54 0.273 0.0118 0.43 0.6894 0.9931 3122278 ChemDiv3_013487 CC1CCCN(CCCNC(=O)CCn2nc(ccc2=O)c3ccccc3)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F02 compound treatment 0.251 -0.0016 -0.05 0.242 -0.0192 -0.7 -0.5294 -0.7559 3036935 ChemDiv3_013488 COC(CNC(=O)c1cc(=O)[nH]c2ccc(Br)cc12)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F03 compound treatment 0.267 0.0144 0.45 0.272 0.0108 0.39 0.5972 0.9977 3122279 ChemDiv3_013489 Clc1ccc(cc1)c2ccc(=O)n(CCC(=O)N3CCC4(CC3)OCCO4)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F04 compound treatment 0.216 -0.0366 -1.15 0.207 -0.0542 -1.97 -2.2056 -0.9666 3036938 ChemDiv3_013490 COc1cc(Cl)c(C)cc1NC(=S)N(CCN(C)C)C(C)c2ccco2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F05 compound treatment 0.259 0.0064 0.2 0.267 0.00581 0.21 0.2914 0.9996 3122280 ChemDiv3_013491 O=C(NC1CCCC1)C2CN(CCc3ccccc3)C(=O)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F06 compound treatment 0.22 -0.0326 -1.02 0.222 -0.0392 -1.43 -1.7308 -0.9865 3039062 ChemDiv3_013492 O=C(NC1CC1)/C=C/2\Sc3ccccc3NC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F07 compound treatment 0.259 0.0064 0.2 0.235 -0.0262 -0.95 -0.5325 -0.5465 3039063 ChemDiv3_013493 CCc1ccc(Sc2cc(C(=O)NCc3cccnc3)c4ccccc4n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F08 compound treatment 0.259 0.0064 0.2 0.272 0.0108 0.39 0.4201 0.9509 3039064 ChemDiv3_013494 COC(CNC(=O)c1cc(nc2ccc(cc12)S(=O)(=O)N3CCC(C)CC3)c4ccccn4)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F09 compound treatment 0.289 0.0364 1.14 0.215 -0.0462 -1.68 -0.3832 -0.1886 3039065 ChemDiv3_013495 CNC(=O)C1CN(C2CCCCCC2)C(=O)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F10 compound treatment 0.189 -0.0636 -1.99 0.143 -0.118 -4.3 -4.4512 -0.9387 3039066 ChemDiv3_013496 Fc1ccc(cc1)N2CCN(CC2)C(=O)CN3C(=O)/C(=C/c4ccccc4F)/Sc5ccccc35 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F11 compound treatment 0.266 0.0134 0.42 0.239 -0.0222 -0.81 -0.2746 -0.3016 3039067 ChemDiv3_013497 CC1CCN(CCCNC(=O)c2ccc(c(NC(=O)C)c2)S(=O)(=O)c3ccc(Cl)cc3)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F12 compound treatment 0.226 -0.0266 -0.83 0.27 0.00881 0.32 -0.3621 -0.4056 3122281 ChemDiv3_013498 CC(C)CCN(C(C)c1ccncc1)C(=S)Nc2ccccc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F13 compound treatment 0.293 0.0404 1.27 0.254 -0.00719 -0.26 0.7095 0.5492 3122282 ChemDiv3_013499 CC(C)NC(=O)C1CCC(=O)N1Cc2ccccc2Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F14 compound treatment 0.243 -0.0096 -0.3 0.253 -0.00819 -0.3 -0.4234 -1.0 3039068 ChemDiv3_013500 CCC(C)NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F15 compound treatment 0.276 0.0234 0.73 0.195 -0.0662 -2.41 -1.186 -0.4708 3122283 ChemDiv3_013501 Cc1nnc(Sc2cc(C(=O)NCCc3ccccc3)c4ccccc4n2)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F16 compound treatment 0.245 -0.0076 -0.24 0.227 -0.0342 -1.24 -1.0485 -0.8273 3039069 ChemDiv3_013502 CNC(=O)c1ccc(/C=C\2/Sc3ccccc3NC2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F17 compound treatment 0.278 0.0254 0.8 0.251 -0.0102 -0.37 0.3001 0.342 3122284 ChemDiv3_013503 Fc1ccc(CN2C(CCC2=O)C(=O)NCc3ccccc3Cl)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F18 compound treatment 0.25 -0.0026 -0.08 0.251 -0.0102 -0.37 -0.3199 -0.8423 3122285 ChemDiv3_013504 Clc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F19 compound treatment 0.255 0.0024 0.08 0.239 -0.0222 -0.81 -0.5181 -0.6386 3039070 ChemDiv3_013505 Clc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(Br)cc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F20 compound treatment 0.235 -0.0176 -0.55 0.233 -0.0282 -1.03 -1.1154 -0.9575 3122286 ChemDiv3_013506 Clc1cccc(NC(=S)N2CCCN(Cc3ccccc3Cl)C2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F21 compound treatment 0.247 -0.0056 -0.18 0.192 -0.0692 -2.52 -1.9054 -0.7545 3039071 ChemDiv3_013507 CCc1cccc(NC(=S)N2CCC(C2)c3ccccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F22 compound treatment 0.244 -0.0086 -0.27 0.201 -0.0602 -2.19 -1.7401 -0.7881 3122287 ChemDiv3_013508 COc1ccc(CCNC(=O)c2ccc(/C=C/3\Oc4ccccc4NC3=O)cc2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F23 mock treatment 0.248 -0.0046 -0.14 0.261 -1.88E-4 -0.01 -0.1067 -0.7398 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 F24 positive control 0.0 -0.253 -7.91 0.003 -0.258 -9.4 -12.2406 -0.9963 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G01 compound treatment 0.274 0.0214 0.67 0.288 0.0268 0.98 1.1642 0.9831 3122288 ChemDiv3_013509 CC(C)N1C(CCC1=O)C(=O)NCCc2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G02 compound treatment 0.269 0.0164 0.51 0.27 0.00881 0.32 0.59 0.9744 3039072 ChemDiv3_013510 CS(=O)(=O)N1CCC(CC1)C(=O)NC2CCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G03 compound treatment 0.243 -0.0096 -0.3 0.241 -0.0202 -0.74 -0.7323 -0.9222 3122289 ChemDiv3_013511 CCc1ccc(CNC(=O)c2ccc(Sc3ccc(C)cc3)c(NC(=O)C)c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G04 compound treatment 0.29 0.0374 1.17 0.293 0.0318 1.16 1.6472 1.0 3039073 ChemDiv3_013512 CC(C)CCN1CC(CC1=O)C(=O)NC2CCCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G05 compound treatment 0.25 -0.0026 -0.08 0.257 -0.00419 -0.15 -0.1654 -0.9568 3122290 ChemDiv3_013513 CC(=O)Nc1cc(ccc1Sc2ccc(Cl)cc2)C(=O)N3CCc4ccccc4C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G06 compound treatment 0.288 0.0354 1.11 0.248 -0.0132 -0.48 0.4443 0.3678 3039074 ChemDiv3_013514 O=C(Cn1nc(ccc1=O)c2ccccc2)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G07 compound treatment 0.262 0.0094 0.29 0.207 -0.0542 -1.97 -1.187 -0.595 3122291 ChemDiv3_013515 CSc1cccc(NC(=O)CSc2ncccc2C(=O)OC(C)C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G08 compound treatment 0.255 0.0024 0.08 0.215 -0.0462 -1.68 -1.136 -0.6748 3039075 ChemDiv3_013516 CCC(C)NC(=O)C1CCN(CC1)S(=O)(=O)CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G09 compound treatment 0.27 0.0174 0.54 0.252 -0.00919 -0.33 0.1487 0.2326 3122480 ChemDiv3_013517 CC(C)N(C1CCN(CC1)C(C)C)C(=S)Nc2cc(Cl)ccc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G10 compound treatment 0.269 0.0164 0.51 0.244 -0.0172 -0.63 -0.0794 -0.0981 3122481 ChemDiv3_013518 COc1ccccc1NC(=S)N(C(C)c2ccco2)C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G11 compound treatment 0.281 0.0284 0.89 0.263 0.00181 0.07 0.6755 0.7575 3039076 ChemDiv3_013519 CC1CC(C)CN(C1)C(=O)c2cc(nc3ccc(cc23)S(=O)(=O)N4CCOCC4)c5ccccn5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G12 compound treatment 0.239 -0.0136 -0.43 0.279 0.0178 0.65 0.1575 0.203 3122482 ChemDiv3_013520 CC1CC(C)CN(C1)S(=O)(=O)N2CCCC(C2)C(=O)NCCN3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G13 compound treatment 0.296 0.0434 1.36 0.259 -0.00219 -0.08 0.9046 0.6645 3122483 ChemDiv3_013521 CCc1ccc(NC(=O)N(Cc2ccco2)Cc3cccnc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G14 compound treatment 0.245 -0.0076 -0.24 0.119 -0.142 -5.18 -3.8292 -0.7388 3039077 ChemDiv3_013522 CC1CCCCC1NC(=O)CN2N=C(CCC2=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G15 compound treatment 0.286 0.0334 1.05 0.286 0.0248 0.9 1.3784 0.9973 3122484 ChemDiv3_013523 COc1ccc(CCN(Cc2ccccn2)S(=O)(=O)c3ccc(cc3)C(C)(C)C)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G16 compound treatment 0.291 0.0384 1.2 0.272 0.0108 0.39 1.1286 0.892 3039078 ChemDiv3_013524 COc1cccc(CNC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G17 compound treatment 0.276 0.0234 0.73 0.259 -0.00219 -0.08 0.4618 0.6266 3122485 ChemDiv3_013525 CCOC(=O)N1CCN(CC1)C(=O)c2ccc3n(cnc3c2)C4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G18 compound treatment 0.287 0.0344 1.08 0.27 0.00881 0.32 0.9886 0.8795 3039079 ChemDiv3_013526 Cc1ccc(CSCC(=O)N2CCN(CC2)c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G19 compound treatment 0.281 0.0284 0.89 0.257 -0.00419 -0.15 0.521 0.5774 3122486 ChemDiv3_013527 CCOC(=O)N1CCN(CC1)S(=O)(=O)N2CCCC(C2)C(=O)NCc3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G20 compound treatment 0.247 -0.0056 -0.18 0.122 -0.139 -5.07 -3.7076 -0.7311 3122487 ChemDiv3_013528 Cc1ccc(CSCc2ccc(o2)C(=O)NCCc3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G21 compound treatment 0.262 0.0094 0.29 0.27 0.00881 0.32 0.435 0.9991 3039080 ChemDiv3_013529 CCOc1ccc(CCNC(=O)C2CCN(CC2)S(=O)(=O)C)cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G22 compound treatment 0.253 4.0E-4 0.01 0.256 -0.00519 -0.19 -0.1247 -0.6588 3122488 ChemDiv3_013530 Clc1ccc(cc1)c2ccc(=O)n(CC(=O)NCc3ccco3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G23 mock treatment 0.249 -0.0036 -0.11 0.273 0.0118 0.43 0.2244 0.5047 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 G24 positive control -0.007 -0.26 -8.13 0.001 -0.26 -9.47 -12.4471 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H01 compound treatment 0.274 0.0214 0.67 0.282 0.0208 0.76 1.0097 0.9981 3039081 ChemDiv3_013531 O=C(CCn1nc(ccc1=O)c2ccccc2)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H02 compound treatment 0.269 0.0164 0.51 0.268 0.00681 0.25 0.5385 0.9443 3122489 ChemDiv3_013532 CC(NC(=O)c1cc(=O)[nH]c2ccc(Br)cc12)c3ccc4OCCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H03 compound treatment 0.264 0.0114 0.36 0.279 0.0178 0.65 0.711 0.9604 3039082 ChemDiv3_013533 CCOC(=O)N1CCN(CC1)C(=O)CCn2nc(ccc2=O)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H04 compound treatment 0.27 0.0174 0.54 0.267 0.00581 0.21 0.5349 0.9152 3122490 ChemDiv3_013534 COc1ccc(cc1)N2CCC(CNS(=O)(=O)c3cccc(c3)C(F)(F)F)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H05 compound treatment 0.229 -0.0236 -0.74 0.252 -0.00919 -0.33 -0.7591 -0.9358 3122491 ChemDiv3_013535 CC1CCCC(C)N1CCNC(=O)CCn2nc(ccc2=O)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H06 compound treatment 0.257 0.0044 0.14 0.242 -0.0192 -0.7 -0.3966 -0.5569 3039083 ChemDiv3_013536 O=C(/C=C/1\Sc2ccccc2NC1=O)N3CCN(CC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H07 compound treatment 0.267 0.0144 0.45 0.164 -0.0972 -3.54 -2.1834 -0.6121 3122492 ChemDiv3_013537 CCOc1ccc(Sc2cc(C(=O)N3CCCC3)c4ccccc4n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H08 compound treatment 0.254 0.0014 0.04 0.264 0.00281 0.1 0.1034 0.9283 3122493 ChemDiv3_013538 CC1CCN(CC1)S(=O)(=O)c2ccc3nc(cc(C(=O)NC4CCCC4)c3c2)c5ccccn5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H09 compound treatment 0.282 0.0294 0.92 0.254 -0.00719 -0.26 0.4659 0.4868 3039084 ChemDiv3_013539 CCS(=O)(=O)N1CCCC(C1)C(=O)NCc2cccnc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H10 compound treatment 0.273 0.0204 0.64 0.255 -0.00619 -0.23 0.2924 0.4317 3122494 ChemDiv3_013540 NC(=O)C1CCN(CC1)C(=O)CN2C(=O)/C(=C/c3ccccc3F)/Sc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H11 compound treatment 0.275 0.0224 0.7 0.262 8.12E-4 0.03 0.5169 0.7363 3039085 ChemDiv3_013541 O=C(NCCCN1CCCC1=O)c2ccc3n(cnc3c2)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H12 compound treatment 0.232 -0.0206 -0.65 0.258 -0.00319 -0.12 -0.5382 -0.8211 3122495 ChemDiv3_013542 COc1ccc(cc1)C2=NN(CCC(=O)NC3CC3)C(=O)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H13 compound treatment 0.252 -6.0E-4 -0.02 0.122 -0.139 -5.07 -3.5969 -0.7097 3039086 ChemDiv3_013543 CCc1cccc(NC(=S)N(CCC(C)C)C(C)c2cccs2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H14 compound treatment 0.248 -0.0046 -0.14 0.265 0.00381 0.14 -0.0037 -0.0185 3122496 ChemDiv3_013544 O=C(C1CCC(CNS(=O)(=O)c2ccccc2)CC1)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H15 compound treatment 0.268 0.0154 0.48 0.266 0.00481 0.18 0.4649 0.9061 3122497 ChemDiv3_013545 Cc1nnc(Sc2cc(C(=O)NC3CC3)c4ccccc4n2)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H16 compound treatment 0.244 -0.0086 -0.27 0.245 -0.0162 -0.59 -0.6072 -0.937 3039087 ChemDiv3_013546 CCc1cccc(NC(=S)N(C)Cc2cn(C)c3ccccc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H17 compound treatment 0.264 0.0114 0.36 0.246 -0.0152 -0.55 -0.1386 -0.2106 3122498 ChemDiv3_013547 CCCC(=O)Nc1cc(ccc1S(=O)(=O)c2ccc(C)cc2)C(=O)NC3CCCCC3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H18 compound treatment 0.238 -0.0146 -0.46 0.228 -0.0332 -1.21 -1.1777 -0.9116 3039088 ChemDiv3_013548 CSc1cccc(NC(=S)NCCN(C2CCCC2)C3CCCCC3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H19 compound treatment 0.273 0.0204 0.64 0.2 -0.0612 -2.23 -1.1237 -0.4848 3122499 ChemDiv3_013549 Cc1cccc(CCNC(=O)c2cc(O)nc3ccc(Br)cc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H20 compound treatment 0.238 -0.0146 -0.46 0.246 -0.0152 -0.55 -0.7143 -0.9955 3122500 ChemDiv3_013550 CC(C)c1ccc(NC(=O)CN2C(=O)c3ccccc3Sc4ccc(cc24)C(=O)N5CCCC5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H21 compound treatment 0.243 -0.0096 -0.3 0.249 -0.0122 -0.44 -0.5264 -0.982 3039089 ChemDiv3_013551 CCC1=Nc2cc(ccc2Sc3ccc(C)cc13)C(=O)NCCN4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H22 compound treatment 0.221 -0.0316 -0.99 0.235 -0.0262 -0.95 -1.3739 -0.9998 3122501 ChemDiv3_013552 O=C(NCCC1=CCCCC1)c2ccc(/C=C/3\Oc4ccccc4NC3=O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H23 mock treatment 0.254 0.0014 0.04 0.273 0.0118 0.43 0.3351 0.7752 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 H24 positive control 0.001 -0.252 -7.88 0.001 -0.26 -9.47 -12.27 -0.9958 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I01 compound treatment 0.268 0.0154 0.48 0.274 0.0128 0.47 0.6709 0.9999 3039090 ChemDiv3_013553 CN(C)CCNC(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(=O)C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I02 compound treatment 0.279 0.0264 0.83 0.279 0.0178 0.65 1.0432 0.9928 3122502 ChemDiv3_013554 CS(=O)(=O)N1CCC(CC1)C(=O)N2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I03 compound treatment 0.265 0.0124 0.39 0.261 -1.88E-4 -0.01 0.2697 0.6946 3122503 ChemDiv3_013555 CCC1Oc2ccc(Cl)cc2N(CC(=O)NCCc3ccccc3)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I04 compound treatment 0.273 0.0204 0.64 0.256 -0.00519 -0.19 0.3181 0.4776 3039091 ChemDiv3_013556 CN(C)C(=O)N1CCCC(C1)C(=O)NCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I05 compound treatment 0.265 0.0124 0.39 0.263 0.00181 0.07 0.3212 0.8156 3122504 ChemDiv3_013557 CCCCN(C)C(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(=O)C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I06 compound treatment 0.291 0.0384 1.2 0.203 -0.0582 -2.12 -0.6479 -0.2659 3039092 ChemDiv3_013558 COc1ccc(CNC(=O)Cn2nc(ccc2=O)c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I07 compound treatment 0.272 0.0194 0.61 0.196 -0.0652 -2.37 -1.2488 -0.5097 3122505 ChemDiv3_013559 CC(C)OC(=O)c1cccnc1SCc2cc(=O)n3ccccc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I08 compound treatment 0.257 0.0044 0.14 0.266 0.00481 0.18 0.2213 0.9929 3122506 ChemDiv3_013560 CCS(=O)(=O)N1CCC(CC1)C(=O)NCc2ccc(F)cc2Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I09 compound treatment 0.259 0.0064 0.2 0.238 -0.0232 -0.84 -0.4553 -0.5247 3039093 ChemDiv3_013561 COc1ccc(NC(=S)N(C(C)C)C2CCN(CC2)C(C)C)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I10 compound treatment 0.263 0.0104 0.33 0.251 -0.0102 -0.37 -0.032 -0.0649 3122688 ChemDiv3_013562 CC(N(C1CCCCC1)C(=O)Nc2ccccc2)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I11 compound treatment 0.285 0.0324 1.01 0.27 0.00881 0.32 0.9443 0.8874 3039094 ChemDiv3_013563 O=C(CNC(=O)c1cccs1)NCc2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I12 compound treatment 0.246 -0.0066 -0.21 0.224 -0.0372 -1.35 -1.1036 -0.8057 3122689 ChemDiv3_013564 COc1ccc(OC)c(CNC(=O)C2CCCN(C2)S(=O)(=O)N3CC(C)CC(C)C3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I13 compound treatment 0.293 0.0404 1.27 0.271 0.00981 0.36 1.1472 0.8727 3122690 ChemDiv3_013565 COc1ccc(NC(=O)N(Cc2ccc(C)cc2)Cc3ccccn3)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I14 compound treatment 0.255 0.0024 0.08 0.261 -1.88E-4 -0.01 0.0483 0.6402 3039095 ChemDiv3_013566 O=C(CN1C(=O)COc2ccccc12)NCc3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I15 compound treatment 0.273 0.0204 0.64 0.281 0.0198 0.72 0.9618 0.9982 3122691 ChemDiv3_013567 O=C(NCCC1=CCCCC1)c2ccc3n(cnc3c2)C4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I16 compound treatment 0.281 0.0284 0.89 0.272 0.0108 0.39 0.9072 0.9328 3039326 ChemDiv3_013568 CCC(N1C(=O)CSc2ccc(cc12)C(C)(C)C)C(=O)NCc3ccc(OC)cc3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I17 compound treatment 0.276 0.0234 0.73 0.266 0.00481 0.18 0.642 0.8522 3039327 ChemDiv3_013569 O=C(CCN1C(=O)COc2ccccc12)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I18 compound treatment 0.279 0.0264 0.83 0.228 -0.0332 -1.21 -0.2699 -0.1844 3039329 ChemDiv3_013570 COc1ccccc1CN2CC(CC2=O)C(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I19 compound treatment 0.27 0.0174 0.54 0.194 -0.0672 -2.45 -1.3446 -0.5365 3039330 ChemDiv3_013571 CCOc1ccccc1CN2C(C(=O)NCCCN3C(C)CCCC3C)c4ccccc4C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I20 compound treatment 0.221 -0.0316 -0.99 0.217 -0.0442 -1.61 -1.8374 -0.9727 3039332 ChemDiv3_013572 CCc1ccc(CNC(=O)c2ccc(CSCc3ccc(C)cc3)o2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I21 compound treatment 0.264 0.0114 0.36 0.265 0.00381 0.14 0.3506 0.9153 3122692 ChemDiv3_013573 CS(=O)(=O)N1CCC(CC1)C(=O)NCCN2CCCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I22 compound treatment 0.257 0.0044 0.14 0.225 -0.0362 -1.32 -0.8343 -0.6297 3039333 ChemDiv3_013574 CC1CCCCC1NC(=O)Cn2nc(ccc2=O)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I23 mock treatment 0.252 -6.0E-4 -0.02 0.263 0.00181 0.07 0.0334 0.4865 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 I24 positive control 0.001 -0.252 -7.88 0.0 -0.261 -9.51 -12.2957 -0.9956 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J01 compound treatment 0.249 -0.0036 -0.11 0.256 -0.00519 -0.19 -0.2133 -0.9696 3122693 ChemDiv3_013575 CC1CCCC(NC(=O)c2ccc(CSCc3cccc(C)c3)o2)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J02 compound treatment 0.265 0.0124 0.39 0.266 0.00481 0.18 0.3985 0.9354 3122694 ChemDiv3_013576 Brc1ccc2[nH]c(=O)cc(C(=O)NCC3CCCO3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J03 compound treatment 0.241 -0.0116 -0.36 0.216 -0.0452 -1.65 -1.4203 -0.8429 3039336 ChemDiv3_013577 Clc1cccc(Sc2cc(C(=O)NCCN3CCCC3)c4ccccc4n2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J04 compound treatment 0.244 -0.0086 -0.27 0.234 -0.0272 -0.99 -0.8904 -0.8679 3122695 ChemDiv3_013578 COc1ccc(cc1)N2CCC(CNS(=O)(=O)c3cccc(Cl)c3)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J05 compound treatment 0.262 0.0094 0.29 0.253 -0.00819 -0.3 -0.0027 -0.0064 3122696 ChemDiv3_013579 Cc1ccc(cc1)c2ccc(=O)n(CCC(=O)NCCN3CCN(CC3)c4cccc(Cl)c4)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J06 compound treatment 0.293 0.0404 1.27 0.189 -0.0722 -2.63 -0.9641 -0.3305 3039338 ChemDiv3_013580 CC1N=C(c2ccccc2)c3ccccc3N(CCCOc4ccc(F)cc4)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J07 compound treatment 0.277 0.0244 0.76 0.247 -0.0142 -0.52 0.175 0.1897 3122697 ChemDiv3_013581 CC(C)NC(=O)C1CCC(=O)N1Cc2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J08 compound treatment 0.262 0.0094 0.29 0.272 0.0108 0.39 0.4865 0.9897 3039340 ChemDiv3_013582 O=C(NC1CCCC1)C2CCCN(C2)S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J09 compound treatment 0.288 0.0354 1.11 0.256 -0.00519 -0.19 0.6503 0.5783 3122698 ChemDiv3_013583 CCS(=O)(=O)N1CCCC(C1)C(=O)NCCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J10 compound treatment 0.28 0.0274 0.86 0.251 -0.0102 -0.37 0.3444 0.3684 3122699 ChemDiv3_013584 COC(CNC(=O)c1ccc2Sc3ccccc3C(=O)N(CC=C)c2c1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J11 compound treatment 0.253 4.0E-4 0.01 0.205 -0.0562 -2.05 -1.4378 -0.7028 3039343 ChemDiv3_013585 CSc1ccccc1Sc2cc(C(=O)NCc3ccco3)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J12 compound treatment 0.245 -0.0076 -0.24 0.276 0.0148 0.54 0.2131 0.3615 3039473 ChemDiv3_013586 COC(=O)c1ccc2SCC(=O)N(CC#N)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J13 compound treatment 0.268 0.0154 0.48 0.247 -0.0142 -0.52 -0.0243 -0.0344 3039389 ChemDiv3_013587 CCc1cccc(NC(=S)N(CCOC)C(C)c2cccs2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J14 compound treatment 0.248 -0.0046 -0.14 0.257 -0.00419 -0.15 -0.2097 -0.9996 3039391 ChemDiv3_013588 COC(CNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J15 compound treatment 0.196 -0.0566 -1.77 0.199 -0.0622 -2.26 -2.8544 -0.9927 3039392 ChemDiv3_013589 Clc1ccccc1NC(=S)Nc2ccc(CN3CCOCC3)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J16 compound treatment 0.251 -0.0016 -0.05 0.248 -0.0132 -0.48 -0.375 -0.7767 3039394 ChemDiv3_013590 CC(C)c1ccc(NC(=O)CN2N=C(CCC2=O)c3ccc(Cl)cc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J17 compound treatment 0.266 0.0134 0.42 0.227 -0.0342 -1.24 -0.5835 -0.4442 3039396 ChemDiv3_013591 CCC(=O)Nc1cc(ccc1S(=O)(=O)c2ccc(C)cc2)C(=O)N3CCC4(CC3)OCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J18 compound treatment 0.251 -0.0016 -0.05 0.24 -0.0212 -0.77 -0.5809 -0.7514 3039397 ChemDiv3_013592 Cc1ccc(NC(=S)NCCN(C2CCCC2)C3CCCCC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J19 compound treatment 0.268 0.0154 0.48 0.247 -0.0142 -0.52 -0.0243 -0.0344 3122700 ChemDiv3_013593 Cc1ccc(CN2C(=O)/C(=C/C(=O)NCCc3ccccc3)/Sc4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J20 compound treatment 0.245 -0.0076 -0.24 0.231 -0.0302 -1.1 -0.9455 -0.8407 3122701 ChemDiv3_013594 CCCCN1CCCc2cc(CN(Cc3ccco3)C(=S)Nc4ccc(Cl)cc4OC)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J21 compound treatment 0.275 0.0224 0.7 0.248 -0.0132 -0.48 0.1564 0.184 3039400 ChemDiv3_013595 Cc1ccc(cc1)C2=NN(CCC(=O)N3CCC(CC3)C(=O)N)C(=O)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J22 compound treatment 0.257 0.0044 0.14 0.253 -0.00819 -0.3 -0.1134 -0.3452 3039401 ChemDiv3_013596 CCCCN(C1CCN(CC1)C(=O)C)C(=S)Nc2cccc(C)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J23 mock treatment 0.246 -0.0066 -0.21 0.267 0.00581 0.21 0.0035 0.0119 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 J24 positive control 0.0 -0.253 -7.91 0.001 -0.26 -9.47 -12.2921 -0.996 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K01 compound treatment 0.26 0.0074 0.23 0.26 -0.00119 -0.04 0.1333 0.5654 3122702 ChemDiv3_013597 CC(=O)Nc1cc(ccc1Sc2ccc(Cl)cc2)C(=O)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K02 compound treatment 0.28 0.0274 0.86 0.281 0.0198 0.72 1.1168 0.9963 3122703 ChemDiv3_013598 COc1ccc(Br)cc1CNC(=O)C2CCN(CC2)C(=O)N(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K03 compound treatment 0.199 -0.0536 -1.68 0.196 -0.0652 -2.37 -2.8652 -0.9856 3039404 ChemDiv3_013599 CCN1C(=O)c2ccccc2Sc3ccc(cc13)C(=O)NCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K04 compound treatment 0.288 0.0354 1.11 0.286 0.0248 0.9 1.4227 0.9948 3122704 ChemDiv3_013600 CC(=O)N1CCC(CC1)N(C2CCCC2)C(=O)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K05 compound treatment 0.215 -0.0376 -1.18 0.193 -0.0682 -2.48 -2.5882 -0.9419 3122705 ChemDiv3_013601 CC(=O)Nc1cc(ccc1Sc2ccc(Cl)cc2)C(=O)N3CCC(=CC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K06 compound treatment 0.295 0.0424 1.33 0.269 0.00781 0.28 1.14 0.8396 3039406 ChemDiv3_013602 O=C(Cn1nc(ccc1=O)c2ccccc2)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K07 compound treatment 0.254 0.0014 0.04 0.239 -0.0222 -0.81 -0.5403 -0.6678 3122706 ChemDiv3_013603 Clc1ccc(CCNC(=O)CCc2cn(Cc3ccccc3)c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K08 compound treatment 0.26 0.0074 0.23 0.268 0.00681 0.25 0.3393 0.9994 3039407 ChemDiv3_013604 COc1ccc(CNC(=O)CN2N=C(CCC2=O)c3ccc(Cl)cc3)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K09 compound treatment 0.265 0.0124 0.39 0.242 -0.0192 -0.7 -0.2195 -0.2746 3122707 ChemDiv3_013605 CC(C)N1CCC(CC1)N(Cc2ccco2)C(=S)Nc3cccc(Cl)c3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K10 compound treatment 0.263 0.0104 0.33 0.221 -0.0402 -1.46 -0.8044 -0.5366 3122708 ChemDiv3_013606 CCc1cccc(NC(=S)N(C(C)c2cccs2)C3CCCCC3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K11 compound treatment 0.286 0.0334 1.05 0.177 -0.0842 -3.07 -1.428 -0.4409 3039409 ChemDiv3_013607 CC1(C)CC(=O)c2cc(OCC(=O)N3CCN(Cc4ccccc4)CC3)ccc2O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K12 compound treatment 0.239 -0.0136 -0.43 0.275 0.0138 0.5 0.0545 0.0827 3122709 ChemDiv3_013608 CC1CC(C)CN(C1)S(=O)(=O)N2CCCC(C2)C(=O)NC3CCCC(C)C3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K13 compound treatment 0.302 0.0494 1.55 0.26 -0.00119 -0.04 1.0632 0.6871 3039411 ChemDiv3_013609 CC1(C)CC(=O)c2cc(OCC(=O)NC3CCCC3)ccc2O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K14 compound treatment 0.258 0.0054 0.17 0.257 -0.00419 -0.15 0.0118 0.0516 3122710 ChemDiv3_013610 CC1CCCC(NC(=O)CCSCc2ccc(C)cc2)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K15 compound treatment 0.277 0.0244 0.76 0.288 0.0268 0.98 1.2306 0.9926 3122711 ChemDiv3_013611 Clc1ccc(CCNC(=O)c2ccc3n(cnc3c2)C4CCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K16 compound treatment 0.285 0.0324 1.01 0.27 0.00881 0.32 0.9443 0.8874 3039414 ChemDiv3_013612 CCOC(=O)N1CCC(CC1)N(CCN(C)C)C(=S)Nc2ccc(C)c(F)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K17 compound treatment 0.283 0.0304 0.95 0.111 -0.15 -5.47 -3.1937 -0.5754 3039474 ChemDiv3_013613 CN(Cc1ccccc1)C(=O)CCN2C(=O)COc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K18 compound treatment 0.281 0.0284 0.89 0.27 0.00881 0.32 0.8557 0.9051 3039475 ChemDiv3_013614 CCC1Sc2ccccc2N(CC(=O)NC3CC3)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K19 compound treatment 0.283 0.0304 0.95 0.269 0.00781 0.28 0.8743 0.88 3039476 ChemDiv3_013615 COc1ccc(CNC(=O)C2CCN(CC2)S(=O)(=O)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K20 compound treatment 0.267 0.0144 0.45 0.221 -0.0402 -1.46 -0.7159 -0.4675 3039477 ChemDiv3_013616 Cc1ccc(CSCc2ccc(o2)C(=O)NC3CCCC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K21 compound treatment 0.245 -0.0076 -0.24 0.244 -0.0172 -0.63 -0.6108 -0.9123 3039479 ChemDiv3_013617 Clc1ccc(SCCNC(=O)Nc2ccccc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K22 compound treatment 0.259 0.0064 0.2 0.259 -0.00219 -0.08 0.0854 0.3959 3039481 ChemDiv3_013618 CC1CCCCC1NC(=O)CCn2nc(ccc2=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K23 mock treatment 0.26 0.0074 0.23 0.219 -0.0422 -1.54 -0.9223 -0.5937 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 K24 positive control 0.0 -0.253 -7.91 -0.001 -0.262 -9.55 -12.3436 -0.9956 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L01 compound treatment 0.273 0.0204 0.64 0.293 0.0318 1.16 1.2708 0.9607 3122712 ChemDiv3_013619 Cc1ccccc1CS(=O)(=O)Cc2ccc(o2)C(=O)N3CCC4(CC3)OCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L02 compound treatment 0.276 0.0234 0.73 0.224 -0.0372 -1.35 -0.4393 -0.2854 1108774 ChemDiv3_013620 COC(=O)C(C)C1Sc2ccccc2NC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L03 compound treatment 0.24 -0.0126 -0.39 0.253 -0.00819 -0.3 -0.4898 -0.9904 3122713 ChemDiv3_013621 COc1ccc(CN2CC(CC2=O)C(=O)NCCN3CCN(CC3)c4ccccc4F)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L04 compound treatment 0.272 0.0194 0.61 0.22 -0.0412 -1.5 -0.6309 -0.3899 3122714 ChemDiv3_013622 CN(Cc1ccccc1)C(=O)c2c[nH]c3ccc(cc3c2=O)S(=O)(=O)Nc4ccccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L05 compound treatment 0.255 0.0024 0.08 0.232 -0.0292 -1.06 -0.6983 -0.6555 3039484 ChemDiv3_013623 CC1CCCC(C)N1CCNC(=O)c2ccc3n(cnc3c2)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L06 compound treatment 0.284 0.0314 0.98 0.262 8.12E-4 0.03 0.7162 0.7281 3122888 ChemDiv3_013624 CC(N(CCN(C)C)C(=S)Nc1cc(F)cc(F)c1)c2ccncc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L07 compound treatment 0.271 0.0184 0.58 0.248 -0.0132 -0.48 0.0679 0.0905 3039485 ChemDiv3_013625 CCCCN1CC(CC1=O)C(=O)NCCc2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L08 compound treatment 0.233 -0.0196 -0.61 0.239 -0.0222 -0.81 -1.0052 -0.9908 3122889 ChemDiv3_013626 Cc1ccc(CCNC(=O)c2coc3nc4ccccc4nc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L09 compound treatment 0.294 0.0414 1.3 0.261 -1.88E-4 -0.01 0.9119 0.7034 3039487 ChemDiv3_013627 CCS(=O)(=O)N1CCCC(C1)C(=O)NC2CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L10 compound treatment 0.265 0.0124 0.39 0.196 -0.0652 -2.37 -1.4038 -0.5837 3122890 ChemDiv3_013628 Fc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)NC3CCCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L11 compound treatment 0.251 -0.0016 -0.05 0.234 -0.0272 -0.99 -0.7354 -0.7419 3122891 ChemDiv3_013629 CC(CNC(=O)Nc1ccccc1)CSc2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L12 compound treatment 0.211 -0.0416 -1.3 0.221 -0.0402 -1.46 -1.9558 -0.9983 3039490 ChemDiv3_013630 CCc1cccc(NC(=S)N(Cc2c[nH]c3ccccc23)C4CCCC4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L13 compound treatment 0.269 0.0164 0.51 0.236 -0.0252 -0.92 -0.2854 -0.2715 3122892 ChemDiv3_013631 CC(C)N1CCC(CC1)N(CCN(C)C)C(=S)Nc2cc(C)cc(C)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L14 compound treatment 0.233 -0.0196 -0.61 0.232 -0.0292 -1.06 -1.1855 -0.966 3122893 ChemDiv3_013632 O=C(NCc1cccs1)C2CCC(CNS(=O)(=O)c3ccccc3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L15 compound treatment 0.229 -0.0236 -0.74 0.221 -0.0402 -1.46 -1.5573 -0.9499 3039493 ChemDiv3_013633 CC(CNC(=S)Nc1cccc(Cl)c1)CSc2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L16 compound treatment 0.25 -0.0026 -0.08 0.186 -0.0752 -2.74 -1.9934 -0.7278 3122894 ChemDiv3_013634 COc1ccc(NC(=S)N(Cc2cccn2Cc3ccc(C)cc3C)Cc4ccccc4)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L17 compound treatment 0.277 0.0244 0.76 0.247 -0.0142 -0.52 0.175 0.1897 3039496 ChemDiv3_013635 COc1ccc(cc1)C2=NN(CC(=O)NCC3CCCO3)C(=O)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L18 compound treatment 0.251 -0.0016 -0.05 0.249 -0.0122 -0.44 -0.3492 -0.782 3122895 ChemDiv3_013636 COc1ccc(NC(=S)NCCN(C2CCCC2)C3CCCCC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L19 compound treatment 0.273 0.0204 0.64 0.25 -0.0112 -0.41 0.1637 0.216 3122896 ChemDiv3_013637 O=C(NC1CCCCC1)c2ccc3n(cnc3c2)C4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L20 compound treatment 0.259 0.0064 0.2 0.229 -0.0322 -1.17 -0.687 -0.5778 3039498 ChemDiv3_013638 Fc1ccccc1CS(=O)(=O)Cc2ccc(o2)C(=O)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L21 compound treatment 0.267 0.0144 0.45 0.264 0.00281 0.1 0.3913 0.8461 3039549 ChemDiv3_013639 Cc1ccc(cc1)C2=NN(CCC(=O)NCC=C)C(=O)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L22 compound treatment 0.252 -6.0E-4 -0.02 0.252 -0.00919 -0.33 -0.2498 -0.7456 3039550 ChemDiv3_013640 Cc1ccc(Nc2cc(C(=O)NCC3CCCO3)c4ccccc4n2)cc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L23 mock treatment 0.251 -0.0016 -0.05 0.22 -0.0412 -1.5 -1.0959 -0.7303 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 L24 positive control 0.001 -0.252 -7.88 0.002 -0.259 -9.44 -12.2442 -0.996 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M01 compound treatment 0.26 0.0074 0.23 0.273 0.0118 0.43 0.468 0.9579 3039551 ChemDiv3_013641 CCC1CCCCN1CCCNC(=O)c2ccc(Sc3ccc(C)cc3)c(NC(=O)C)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M02 compound treatment 0.245 -0.0076 -0.24 0.215 -0.0462 -1.68 -1.3575 -0.7992 3039553 ChemDiv3_013642 CC1CCCC(NC(=O)C2CCN(CC2)C(=O)N(C)C)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M03 compound treatment 0.264 0.0114 0.36 0.281 0.0198 0.72 0.7625 0.9474 3039554 ChemDiv3_013643 CCN1C(=O)c2ccccc2Sc3ccc(cc13)C(=O)NCC=C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M04 compound treatment 0.255 0.0024 0.08 0.203 -0.0582 -2.12 -1.445 -0.6816 3122897 ChemDiv3_013644 CC(C)N(C(C)c1ccccn1)C(=S)Nc2ccc(Oc3ccccc3)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M05 compound treatment 0.239 -0.0136 -0.43 0.241 -0.0202 -0.74 -0.8209 -0.9663 3039557 ChemDiv3_013645 Cc1ccc(CCNC(=O)C2CCN(CC2)c3nc4ccccc4o3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M06 compound treatment 0.297 0.0444 1.39 0.265 0.00381 0.14 1.0813 0.7739 3122898 ChemDiv3_013646 CC(NC(=O)Cn1nc(ccc1=O)c2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M07 compound treatment 0.243 -0.0096 -0.3 0.24 -0.0212 -0.77 -0.7581 -0.9156 3039558 ChemDiv3_013647 CCc1ccc(CNC(=O)CCc2cn(Cc3ccccc3)c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M08 compound treatment 0.265 0.0124 0.39 0.267 0.00581 0.21 0.4242 0.9593 3122899 ChemDiv3_013648 O=C(CCN1C(=O)COc2ccccc12)NCCN3CCc4ccccc4C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M09 compound treatment 0.273 0.0204 0.64 0.188 -0.0732 -2.66 -1.4326 -0.5228 3122900 ChemDiv3_013649 CC(C)CCN(C)C1CCN(CC1)C(=O)Nc2ccc(Cl)c(Cl)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M10 compound treatment 0.284 0.0314 0.98 0.215 -0.0462 -1.68 -0.4939 -0.2535 3039560 ChemDiv3_013650 Clc1ccc(CSCCC(=O)N2CCN(CC2)c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M11 compound treatment 0.277 0.0244 0.76 0.275 0.0138 0.5 0.8959 0.9794 3122901 ChemDiv3_013651 CC1CCN(CC1)C(=O)CNC(=O)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M12 compound treatment 0.231 -0.0216 -0.68 0.272 0.0108 0.39 -0.1999 -0.2554 3039562 ChemDiv3_013652 CCS(=O)(=O)N1CCC(CC1)C(=O)NCCCN2CCN(CC2)c3ccccc3F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M13 compound treatment 0.286 0.0334 1.05 0.247 -0.0142 -0.52 0.3743 0.3208 3122902 ChemDiv3_013653 CCCCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCc3ccc(Cl)cc3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M14 compound treatment 0.251 -0.0016 -0.05 0.259 -0.00219 -0.08 -0.0917 -0.975 3122903 ChemDiv3_013654 CC1CCCCC1NC(=O)CCSCc2cccc(Cl)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M15 compound treatment 0.276 0.0234 0.73 0.276 0.0148 0.54 0.8995 0.9886 3039565 ChemDiv3_013655 CCc1ccc(CNC(=O)c2ccc3n(cnc3c2)C4CCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M16 compound treatment 0.279 0.0264 0.83 0.21 -0.0512 -1.86 -0.7334 -0.3597 3122904 ChemDiv3_013656 Fc1ccc(cc1Cl)N2CC(CC2=O)C(=O)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M17 compound treatment 0.269 0.0164 0.51 0.238 -0.0232 -0.84 -0.2339 -0.2367 3122905 ChemDiv3_013657 CC1CCCC(C)N1CCCNC(=O)C2N(CCc3ccc(Cl)cc3)C(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M18 compound treatment 0.291 0.0384 1.2 0.277 0.0158 0.58 1.2574 0.9431 3039568 ChemDiv3_013658 Cc1ccc(CS(=O)(=O)CCC(=O)NC2CC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M19 compound treatment 0.284 0.0314 0.98 0.239 -0.0222 -0.81 0.124 0.0974 3039569 ChemDiv3_013659 Cc1ccc(CNC(=O)C2CCN(CC2)S(=O)(=O)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M20 compound treatment 0.26 0.0074 0.23 0.247 -0.0142 -0.52 -0.2014 -0.3558 3122906 ChemDiv3_013660 CC(C)CCNC(=O)c1ccc(CSCc2ccc(C)cc2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M21 compound treatment 0.235 -0.0176 -0.55 0.225 -0.0362 -1.32 -1.3214 -0.9252 3039572 ChemDiv3_013661 Clc1ccc(SCCNC(=S)Nc2cccc(Cl)c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M22 compound treatment 0.266 0.0134 0.42 0.194 -0.0672 -2.45 -1.4332 -0.5774 3122907 ChemDiv3_013662 COc1cccc(CNC(=O)CCn2nc(ccc2=O)c3ccccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M23 mock treatment 0.26 0.0074 0.23 0.253 -0.00819 -0.3 -0.047 -0.1243 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 M24 positive control 0.001 -0.252 -7.88 0.003 -0.258 -9.4 -12.2185 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N01 compound treatment 0.282 0.0294 0.92 0.241 -0.0202 -0.74 0.1312 0.1114 3122908 ChemDiv3_013663 Cc1ccccc1CS(=O)(=O)Cc2ccc(o2)C(=O)NC3CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N02 compound treatment 0.204 -0.0486 -1.52 0.209 -0.0522 -1.9 -2.4198 -0.9939 3039574 ChemDiv3_013664 O=C(CN1C(=O)/C(=C/c2ccccc2)/Sc3ccccc13)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N03 compound treatment 0.278 0.0254 0.8 0.357 0.0958 3.49 3.0293 0.8466 3039631 ChemDiv3_013665 CC(C)CCNC(=O)C1CCC(=O)N1CCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N04 compound treatment 0.263 0.0104 0.33 0.202 -0.0592 -2.16 -1.2936 -0.5935 3039632 ChemDiv3_013666 Cc1ccccc1NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCc5ccccc45)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N05 compound treatment 0.263 0.0104 0.33 0.265 0.00381 0.14 0.3284 0.9278 3039634 ChemDiv3_013667 O=C(c1ccc2n(cnc2c1)C3CCCCC3)n4ccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N06 compound treatment 0.295 0.0424 1.33 0.268 0.00681 0.25 1.1142 0.8249 3039635 ChemDiv3_013668 COc1cccc(NC(=S)N(CCN(C)C)C(C)c2ccncc2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N07 compound treatment 0.25 -0.0026 -0.08 0.233 -0.0282 -1.03 -0.7833 -0.7608 3039637 ChemDiv3_013669 CCOc1ccccc1NC(=S)NCC(C)CSc2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N08 compound treatment 0.243 -0.0096 -0.3 0.249 -0.0122 -0.44 -0.5264 -0.982 3039638 ChemDiv3_013670 COC(CNC(=O)c1coc2nc3ccccc3nc12)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N09 compound treatment 0.286 0.0334 1.05 0.186 -0.0752 -2.74 -1.1963 -0.4082 3122909 ChemDiv3_013671 CN1CCN(CC1)C(=O)c2ccc(c(NC(=O)C)c2)S(=O)(=O)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N10 compound treatment 0.289 0.0364 1.14 0.263 0.00181 0.07 0.8526 0.7468 3039640 ChemDiv3_013672 CC1CC(C)CN(C1)C(=O)c2ccc(CNS(=O)(=O)c3ccc(F)cc3)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N11 compound treatment 0.282 0.0294 0.92 0.26 -0.00119 -0.04 0.6204 0.6732 3122910 ChemDiv3_013673 CCCS(=O)(=O)N1CCCC(C1)C(=O)NC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N12 compound treatment 0.239 -0.0136 -0.43 0.278 0.0168 0.61 0.1317 0.1767 3039642 ChemDiv3_013674 CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(C)cc2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N13 compound treatment 0.294 0.0414 1.3 0.26 -0.00119 -0.04 0.8861 0.6831 3122911 ChemDiv3_013675 CN(Cc1ccccc1)C(=O)Cn2nc(ccc2=O)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N14 compound treatment 0.255 0.0024 0.08 0.258 -0.00319 -0.12 -0.0289 -0.2092 3122912 ChemDiv3_013676 O=C(NCc1ccccn1)C2CCC(CNS(=O)(=O)c3ccccc3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N15 compound treatment 0.27 0.0174 0.54 0.272 0.0108 0.39 0.6637 0.9873 3039644 ChemDiv3_013677 CCCCN(CC)Cc1ccc(CNC(=O)Nc2ccccc2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N16 compound treatment 0.255 0.0024 0.08 0.189 -0.0722 -2.63 -1.8055 -0.6866 3122913 ChemDiv3_013678 CC1CCCCC1N2CCC(CNC(=S)Nc3cccc(Cl)c3)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N17 compound treatment 0.282 0.0294 0.92 0.255 -0.00619 -0.23 0.4917 0.5188 3039647 ChemDiv3_013679 COc1ccc(cc1)C2=NN(CC(=O)N3CCCC3)C(=O)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N18 compound treatment 0.233 -0.0196 -0.61 0.208 -0.0532 -1.94 -1.8034 -0.8877 3122914 ChemDiv3_013680 CC(N(CCCN1CCOCC1)C(=S)Nc2cc(C)cc(C)c2)c3cc4ccccc4o3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N19 compound treatment 0.274 0.0214 0.67 0.254 -0.00719 -0.26 0.2888 0.4014 3122915 ChemDiv3_013681 CCc1ccc(NC(=O)N2CCC(C2)c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N20 compound treatment 0.264 0.0114 0.36 0.263 0.00181 0.07 0.2991 0.8239 3039649 ChemDiv3_013682 CCN1CCN(CC1)C(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N21 compound treatment 0.243 -0.0096 -0.3 0.248 -0.0132 -0.48 -0.5521 -0.9746 3123093 ChemDiv3_013683 CCOc1ccc(NC(=O)NCc2cccn2C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N22 compound treatment 0.21 -0.0426 -1.33 0.119 -0.142 -5.18 -4.6041 -0.8612 3123094 ChemDiv3_013684 CC1CC(C)CN(C1)C(=O)c2cc(Nc3ccc(C)c(C)c3)nc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N23 mock treatment 0.253 4.0E-4 0.01 0.272 0.0108 0.39 0.2872 0.7292 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 N24 positive control 0.003 -0.25 -7.82 0.002 -0.259 -9.44 -12.1999 -0.9956 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O01 compound treatment 0.258 0.0054 0.17 0.238 -0.0232 -0.84 -0.4774 -0.5545 3039653 ChemDiv3_013685 CN(C)CCNC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(=O)C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O02 compound treatment 0.283 0.0304 0.95 0.28 0.0188 0.68 1.1575 0.987 3123095 ChemDiv3_013686 CC(NC(=O)C1CCN(CC1)C(=O)N(C)C)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O03 compound treatment 0.279 0.0264 0.83 0.24 -0.0212 -0.77 0.039 0.0345 3039655 ChemDiv3_013687 CCN1C(=O)c2ccccc2Sc3ccc(cc13)C(=O)NCC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O04 compound treatment 0.29 0.0374 1.17 0.291 0.0298 1.09 1.5957 0.9993 3123096 ChemDiv3_013688 CN(C)C(=O)N1CCC(CC1)C(=O)N2CCC3(CC2)OCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O05 compound treatment 0.252 -6.0E-4 -0.02 0.264 0.00281 0.1 0.0591 0.5679 3123097 ChemDiv3_013689 CCc1ccc(CNC(=O)C2CCN(CC2)c3nc4ccccc4o3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O06 compound treatment 0.284 0.0314 0.98 0.259 -0.00219 -0.08 0.6389 0.6477 3039711 ChemDiv3_013690 COc1ccc(Br)cc1CNC(=O)C2CCCN(C2)S(=O)(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O07 compound treatment 0.282 0.0294 0.92 0.263 0.00181 0.07 0.6976 0.7559 3039713 ChemDiv3_013691 CC1CCCCC1NC(=O)C2CCCN(C2)c3nc4ccccc4o3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O08 compound treatment 0.244 -0.0086 -0.27 0.209 -0.0522 -1.9 -1.5341 -0.7993 3039714 ChemDiv3_013692 Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)CCN3C(=O)COc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O09 compound treatment 0.286 0.0334 1.05 0.252 -0.00919 -0.33 0.503 0.4581 3039715 ChemDiv3_013693 CC(C)CCN(C)C1CCN(CC1)S(=O)(=O)c2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O10 compound treatment 0.289 0.0364 1.14 0.264 0.00281 0.1 0.8784 0.7675 3039717 ChemDiv3_013694 CC(C)CCNC(=O)C1CCCN(C1)S(=O)(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O11 compound treatment 0.278 0.0254 0.8 0.253 -0.00819 -0.3 0.3516 0.4139 3039718 ChemDiv3_013695 OC(=O)c1c2CN(CCc2nc3ccccc13)S(=O)(=O)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O12 compound treatment 0.242 -0.0106 -0.33 0.284 0.0228 0.83 0.3526 0.3942 3039719 ChemDiv3_013696 CCS(=O)(=O)N1CCC(CC1)C(=O)NCC=C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O13 compound treatment 0.304 0.0514 1.61 0.266 0.00481 0.18 1.262 0.7795 3123098 ChemDiv3_013697 CC(C)N(C1CCN(CC1)C(=O)C)C(=O)Nc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O14 compound treatment 0.257 0.0044 0.14 0.258 -0.00319 -0.12 0.0154 0.0852 3039721 ChemDiv3_013698 Cc1ccc(CSCC(=O)NCCc2ccc(Cl)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O15 compound treatment 0.283 0.0304 0.95 0.246 -0.0152 -0.55 0.2821 0.2562 3123099 ChemDiv3_013699 CCC1Oc2ccccc2N(CC(=O)N3CC(C)CC(C)C3)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O16 compound treatment 0.285 0.0324 1.01 0.279 0.0178 0.65 1.176 0.9766 3123100 ChemDiv3_013700 O=C(NCCc1ccccc1)C2CCC(=O)N2C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O17 compound treatment 0.287 0.0344 1.08 0.262 8.12E-4 0.03 0.7826 0.7263 3039724 ChemDiv3_013701 C=CCNC(=O)CCN1C(=O)COc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O18 compound treatment 0.283 0.0304 0.95 0.231 -0.0302 -1.1 -0.1041 -0.0716 3123101 ChemDiv3_013702 Cc1ccc(cc1)c2ccc(=O)n(CC(=O)NC3CCCC3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O19 compound treatment 0.262 0.0094 0.29 0.243 -0.0182 -0.66 -0.2601 -0.359 3039726 ChemDiv3_013703 CC(C)CCN(C1CCN(CC1)C(C)C)C(=S)Nc2ccc(cc2)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O20 compound treatment 0.265 0.0124 0.39 0.265 0.00381 0.14 0.3727 0.9039 3123102 ChemDiv3_013704 Cc1ccc(CS(=O)(=O)Cc2ccc(o2)C(=O)N3CCc4ccccc4C3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O21 compound treatment 0.284 0.0314 0.98 0.241 -0.0202 -0.74 0.1755 0.143 3039728 ChemDiv3_013705 CC(C)N(C(C)c1ccccn1)C(=S)Nc2ccccc2Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O22 compound treatment 0.27 0.0174 0.54 0.266 0.00481 0.18 0.5092 0.8896 3123103 ChemDiv3_013706 O=C(CCn1nc(ccc1=O)c2ccccc2)NC3CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O23 mock treatment 0.261 0.0084 0.26 0.274 0.0128 0.47 0.5159 0.9632 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 O24 positive control 0.001 -0.252 -7.88 0.002 -0.259 -9.44 -12.2442 -0.996 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P01 compound treatment 0.229 -0.0236 -0.74 0.216 -0.0452 -1.65 -1.686 -0.9347 3123104 ChemDiv3_013707 O=C(CCN1N=C(CCC1=O)c2ccccc2)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P02 compound treatment 0.266 0.0134 0.42 0.266 0.00481 0.18 0.4206 0.925 3039730 ChemDiv3_013708 O=C(CN1C(=O)/C(=C/c2ccccc2)/Sc3ccccc13)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P03 compound treatment 0.283 0.0304 0.95 0.231 -0.0302 -1.1 -0.1041 -0.0716 3123105 ChemDiv3_013709 COc1ccc(CCN2CC(CC2=O)C(=O)NCc3ccc(F)cc3)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P04 compound treatment 0.288 0.0354 1.11 0.279 0.0178 0.65 1.2424 0.9674 3123106 ChemDiv3_013710 CCCCN(C)C(=O)c1c[nH]c2ccc(cc2c1=O)S(=O)(=O)Nc3cccc(OC)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P05 compound treatment 0.249 -0.0036 -0.11 0.254 -0.00719 -0.26 -0.2648 -0.9292 3039732 ChemDiv3_013711 O=C(NCCN1CCCCCC1)c2ccc3n(cnc3c2)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P06 compound treatment 0.274 0.0214 0.67 0.252 -0.00919 -0.33 0.2373 0.3168 3123107 ChemDiv3_013712 CC1CCCCC1NC(=O)c2ccc3Sc4ccccc4C(=O)N(CC=C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P07 compound treatment 0.281 0.0284 0.89 0.26 -0.00119 -0.04 0.5983 0.6719 3039734 ChemDiv3_013713 Fc1ccc(cc1Cl)N2CC(CC2=O)C(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P08 compound treatment 0.246 -0.0066 -0.21 0.2 -0.0612 -2.23 -1.7215 -0.7694 3123108 ChemDiv3_013714 CC1CCCN(CCCNC(=O)c2coc3nc4ccccc4nc23)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P09 compound treatment 0.295 0.0424 1.33 0.261 -1.88E-4 -0.01 0.934 0.7035 3039736 ChemDiv3_013715 CCS(=O)(=O)N1CCCC(C1)C(=O)N2CCC3(CC2)OCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P10 compound treatment 0.286 0.0334 1.05 0.259 -0.00219 -0.08 0.6832 0.6514 3123109 ChemDiv3_013716 CCCN(CCC)C(=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P11 compound treatment 0.278 0.0254 0.8 0.258 -0.00319 -0.12 0.4803 0.5976 3039794 ChemDiv3_013717 CCCS(=O)(=O)N1CCCC(C1)C(=O)N2CCN(CC2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P12 compound treatment 0.243 -0.0096 -0.3 0.269 0.00781 0.28 -0.0114 -0.0276 3039795 ChemDiv3_013718 Clc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)NCC3CCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P13 compound treatment 0.267 0.0144 0.45 0.235 -0.0262 -0.95 -0.3554 -0.3369 3039797 ChemDiv3_013719 COc1ccc(NC(=O)NCC(C)CSc2ccc(Cl)cc2)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P14 compound treatment 0.247 -0.0056 -0.18 0.248 -0.0132 -0.48 -0.4635 -0.9068 3039798 ChemDiv3_013720 O=C(NC1CCCCC1)C2CCC(CNS(=O)(=O)c3ccccc3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P15 compound treatment 0.266 0.0134 0.42 0.202 -0.0592 -2.16 -1.2272 -0.5589 3039800 ChemDiv3_013721 CCOc1ccc(NC(=O)N(CCC(C)C)C(C)c2cccs2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P16 compound treatment 0.26 0.0074 0.23 0.249 -0.0122 -0.44 -0.1499 -0.2995 3039801 ChemDiv3_013722 Fc1cc(F)cc(NC(=S)NCCN(C2CCCC2)C3CCCCC3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P17 compound treatment 0.274 0.0214 0.67 0.25 -0.0112 -0.41 0.1858 0.2369 3123110 ChemDiv3_013723 COc1ccc(cc1)C2=NN(CC(=O)NCc3ccc4OCOc4c3)C(=O)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P18 compound treatment 0.246 -0.0066 -0.21 0.167 -0.0942 -3.43 -2.5712 -0.7484 3039803 ChemDiv3_013724 CCN1CCCc2cc(CN(CCN3CCOCC3)C(=S)Nc4c(C)cc(C)cc4C)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P19 compound treatment 0.274 0.0214 0.67 0.263 0.00181 0.07 0.5205 0.773 3123111 ChemDiv3_013725 Cc1c(Cl)cccc1NC(=S)NCc2cccn2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P20 compound treatment 0.269 0.0164 0.51 0.275 0.0138 0.5 0.7188 0.9999 3123112 ChemDiv3_013726 CC(C)CCNC(=O)c1ccc(cc1)N2CCCC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P21 compound treatment 0.285 0.0324 1.01 0.221 -0.0402 -1.46 -0.3173 -0.1782 3039807 ChemDiv3_013727 COCCN(C(C)c1cccnc1)C(=S)Nc2c(C)cccc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P22 compound treatment 0.272 0.0194 0.61 0.252 -0.00919 -0.33 0.193 0.2783 3123113 ChemDiv3_013728 Cc1ccc(Nc2cc(C(=O)N3CCCC3)c4ccccc4n2)cc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P23 mock treatment 0.259 0.0064 0.2 0.269 0.00781 0.28 0.3429 0.9853 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2039 P24 positive control 0.004 -0.249 -7.78 0.002 -0.259 -9.44 -12.1778 -0.9954 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A01 compound treatment 0.243 -0.0155 -0.49 0.258 -0.0237 -0.86 -0.9525 -0.9631 3123114 ChemDiv3_013729 CC(C)CCNC(=O)c1cc(Nc2ccc(C)c(C)c2)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A02 compound treatment 0.296 0.0375 1.17 0.29 0.00833 0.3 1.0449 0.8615 3039810 ChemDiv3_013730 CC(C)N(CCc1ccncc1)C(=S)NCC2CCCO2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A03 compound treatment 0.245 -0.0135 -0.42 0.241 -0.0407 -1.48 -1.346 -0.8741 3123115 ChemDiv3_013731 COc1ccccc1N2CCN(CC2)C(=O)c3ccc(/C=C/4\Oc5ccccc5NC4=O)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A04 compound treatment 0.289 0.0305 0.96 0.259 -0.0227 -0.83 0.0917 0.0727 3039812 ChemDiv3_013732 CCCNC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A05 compound treatment 0.245 -0.0135 -0.42 0.252 -0.0297 -1.08 -1.0627 -0.9162 3123116 ChemDiv3_013733 CCCN1CCCc2cc(CN(CCOC)C(=S)Nc3ccccc3OC)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A06 compound treatment 0.243 -0.0155 -0.49 0.222 -0.0597 -2.17 -1.8794 -0.8443 3123117 ChemDiv3_013734 Fc1ccc(CN2C(=O)/C(=C/c3ccccc3)/Sc4ccc(cc24)C(=O)NCC5CCCO5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A07 compound treatment 0.294 0.0355 1.11 0.294 0.0123 0.45 1.1036 0.9205 3039815 ChemDiv3_013735 O=C(CCN1N=C(CCC1=O)c2ccccc2)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A08 compound treatment 0.211 -0.0475 -1.49 0.204 -0.0777 -2.83 -3.0514 -0.955 3123118 ChemDiv3_013736 CCN1CCN(CC1)C(=O)c2ccc(/C=C\3/Sc4ccccc4N(Cc5ccccc5C)C3=O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A09 compound treatment 0.258 -5.0E-4 -0.02 0.243 -0.0387 -1.41 -1.0066 -0.7149 3039817 ChemDiv3_013737 COc1ccc(Nc2cc(C(=O)NCCCN3CCCC3)c4ccccc4n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A10 compound treatment 0.23 -0.0285 -0.89 0.254 -0.0277 -1.01 -1.3434 -0.9982 3039869 ChemDiv3_013738 CCCNC(=O)c1ccc2S/C(=C\c3ccccc3)/C(=O)Nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A11 compound treatment 0.282 0.0235 0.74 0.262 -0.0197 -0.72 0.014 0.0136 3039870 ChemDiv3_013739 Cc1cccc(CS(=O)(=O)Cc2ccc(o2)C(=O)NCCC3=CCCCC3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A12 compound treatment 0.226 -0.0325 -1.02 0.231 -0.0507 -1.84 -2.0241 -0.9607 3039872 ChemDiv3_013740 CCOC(=O)N1CCc2c(C(=O)Nc3ccc(OC)cc3OC)c(NCc4cccnc4)sc2C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A13 compound treatment 0.283 0.0245 0.77 0.283 0.00133 0.05 0.5768 0.7504 3039873 ChemDiv3_013741 O=C(NC1CC1)c2ccc(CS(=O)c3ccccc3)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A14 compound treatment 0.255 -0.0035 -0.11 0.281 -6.67E-4 -0.02 -0.0947 -0.8433 3039875 ChemDiv3_013742 Fc1ccc(CNC(=O)CC2CC3CCC2C3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A15 compound treatment 0.288 0.0295 0.92 0.271 -0.0107 -0.39 0.3786 0.3778 3039876 ChemDiv3_013743 Fc1cccc(CSCc2ccc(o2)C(=O)NC3CC3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A16 compound treatment 0.26 0.0015 0.05 0.272 -0.00967 -0.35 -0.2157 -0.6074 3123119 ChemDiv3_013744 FC(F)(F)c1ccccc1CNC(=O)c2ccc3ccccc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A17 compound treatment 0.27 0.0115 0.36 0.277 -0.00467 -0.17 0.1345 0.3377 3039878 ChemDiv3_013745 CN(CCN1CCOCC1)C2CCN(CC2)C(=S)Nc3ccc(C)c(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A18 compound treatment 0.259 5.0E-4 0.02 0.267 -0.0147 -0.53 -0.3665 -0.6861 3123120 ChemDiv3_013746 CSc1ncccc1C(=O)Nc2ccc(F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A19 compound treatment 0.268 0.0095 0.3 0.278 -0.00367 -0.13 0.1159 0.3556 3123301 ChemDiv3_013747 O=C(CN1CCOc2ccccc12)NCc3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A20 compound treatment 0.294 0.0355 1.11 0.268 -0.0137 -0.5 0.4342 0.3565 3039880 ChemDiv3_013748 FC(F)(F)c1cccc(c1)N2CCN(CC2)C(=O)Cc3cccc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A21 compound treatment 0.278 0.0195 0.61 0.263 -0.0187 -0.68 -0.0488 -0.0534 3123302 ChemDiv3_013749 CSc1cccc(NC(=S)N(CCc2ccncc2)C(C)C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A22 compound treatment 0.255 -0.0035 -0.11 0.261 -0.0207 -0.75 -0.6096 -0.8016 3039882 ChemDiv3_013750 Cc1ccc(cc1)C(=O)CCC(=O)NC2=NCCS2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A23 mock treatment 0.257 -0.0015 -0.05 0.273 -0.00867 -0.32 -0.2564 -0.8035 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 A24 positive control 0.01 -0.249 -7.78 0.01 -0.272 -9.89 -12.4969 -0.9929 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B01 compound treatment 0.281 0.0225 0.7 0.25 -0.0317 -1.15 -0.3171 -0.2347 3123303 ChemDiv3_013751 O=C(CCCC(=O)c1ccccc1)Nc2nc[nH]n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B02 compound treatment 0.287 0.0285 0.89 0.292 0.0103 0.38 0.8971 0.9263 3123304 ChemDiv3_013752 COC(=O)C1=CN(C=C(C1c2ccc(cc2)C(C)C)C(=O)OC)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B03 compound treatment 0.263 0.0045 0.14 0.257 -0.0247 -0.9 -0.5354 -0.589 3039884 ChemDiv3_013753 O=C(CCC(=O)c1ccccc1)Nc2ccc(cc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B04 compound treatment 0.262 0.0035 0.11 0.246 -0.0357 -1.3 -0.8408 -0.6451 1152542 ChemDiv3_013754 CCOC(=O)c1sc2ncnc(Nc3ccc(OCC)cc3)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B05 compound treatment 0.271 0.0125 0.39 0.283 0.00133 0.05 0.3111 0.7888 3039887 ChemDiv3_013755 COc1ccc(cc1)C(=O)CCC(=O)NC2=NCCS2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B06 compound treatment 0.283 0.0245 0.77 0.285 0.00333 0.12 0.6283 0.8089 1277091 ChemDiv3_013756 CC(C)N(C(C)C)C(=O)Cc1c(O)c2ccccc2[nH]c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B07 compound treatment 0.287 0.0285 0.89 0.287 0.00533 0.19 0.7684 0.8413 3039889 ChemDiv3_013757 Cc1ccc(C)c(NC(=O)c2cccs2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B08 compound treatment 0.258 -5.0E-4 -0.02 0.255 -0.0267 -0.97 -0.6977 -0.7184 3123305 ChemDiv3_013758 CCCCn1c(=O)c(c(O)c2ccccc12)[n+]3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B09 compound treatment 0.251 -0.0075 -0.23 0.253 -0.0287 -1.04 -0.9041 -0.8451 1250014 ChemDiv3_013759 CCOC(=O)c1c(C)n(CCc2c[nH]c3ccccc23)c(C)c1C(=O)OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B10 compound treatment 0.264 0.0055 0.17 0.279 -0.00267 -0.1 0.0531 0.2687 1390876 ChemDiv3_013760 CCOc1ccc(CCNC(=O)c2cn(CC)c3nc(C)ccc3c2=O)cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B11 compound treatment 0.221 -0.0375 -1.17 0.219 -0.0627 -2.28 -2.4438 -0.9523 3123306 ChemDiv3_013761 CN1/C(=C\C(=O)c2cccc(Cl)c2)/C(C)(C)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B12 compound treatment 0.265 0.0065 0.2 0.275 -0.00667 -0.24 -0.0277 -0.0875 1369757 ChemDiv3_013762 COc1nc(NCC=C)nc(Nc2ccc(Cl)cc2)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B13 compound treatment 0.287 0.0285 0.89 0.282 3.33E-4 0.01 0.6396 0.7167 3039948 ChemDiv3_013763 O=C(CSc1nnc(c2ccncc2)n1c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B14 compound treatment 0.267 0.0085 0.27 0.297 0.0153 0.56 0.583 0.9426 1530019 ChemDiv3_013764 Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N2CCN(CC2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B15 compound treatment 0.272 0.0135 0.42 0.256 -0.0257 -0.93 -0.3619 -0.3528 1572652 ChemDiv3_013765 CC(C)CCNC(=O)c1c[nH]c2ccc(cc2c1=O)S(=O)(=O)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B16 compound treatment 0.266 0.0075 0.23 0.271 -0.0107 -0.39 -0.1086 -0.2392 1260656 ChemDiv3_013766 COc1ccc(cc1)n2cnc3cc(ccc23)C(=O)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B17 compound treatment 0.272 0.0135 0.42 0.289 0.00733 0.27 0.4877 0.9755 3039950 ChemDiv3_013767 CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCC(C)CC3)c(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B18 compound treatment 0.249 -0.0095 -0.3 0.258 -0.0237 -0.86 -0.8197 -0.8991 1376292 ChemDiv3_013768 CN(c1ccccc1)c2ncnc3sc(C(=O)Nc4ccc(F)cc4F)c(C)c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B19 compound treatment 0.259 5.0E-4 0.02 0.275 -0.00667 -0.24 -0.1606 -0.6601 3123307 ChemDiv3_013769 CCOC(=O)C1=C(Nc2ncnn2C1c3ccc(F)cc3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B20 compound treatment 0.27 0.0115 0.36 0.256 -0.0257 -0.93 -0.4062 -0.4056 3039952 ChemDiv3_013770 O=C(Cn1c(=O)oc2ccccc12)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B21 compound treatment 0.279 0.0205 0.64 0.273 -0.00867 -0.32 0.2308 0.3226 3123308 ChemDiv3_013771 COc1ccc(cc1O)C2C(=C(C)NC3=C2C(=O)CCC3)C(=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B22 compound treatment 0.258 -5.0E-4 -0.02 0.275 -0.00667 -0.24 -0.1827 -0.7512 3039954 ChemDiv3_013772 Cc1ccc(cc1)S(=O)(=O)C2(CC2)C(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B23 mock treatment 0.259 5.0E-4 0.02 0.275 -0.00667 -0.24 -0.1606 -0.6601 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 B24 positive control 0.009 -0.25 -7.81 0.01 -0.272 -9.89 -12.519 -0.9932 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C01 compound treatment 0.253 -0.0055 -0.17 0.238 -0.0437 -1.59 -1.2461 -0.7791 3123309 ChemDiv3_013773 Fc1cccc(CN2C(=O)c3ccccc3Sc4ccc(cc24)C(=O)N5CCCCC5)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C02 compound treatment 0.294 0.0355 1.11 0.298 0.0163 0.59 1.2066 0.957 3123310 ChemDiv3_013774 Cc1ccc(cc1)C2CCN(C2)C(=S)NCC3CCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C03 compound treatment 0.115 -0.143 -4.49 0.231 -0.0507 -1.84 -4.4819 -0.9227 3039956 ChemDiv3_013775 CCOC(=O)C1CCCN(C1)C(=O)c2ccc(/C=C/3\Oc4ccccc4NC3=O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C04 compound treatment 0.204 -0.0545 -1.71 0.286 0.00433 0.16 -1.0952 -0.639 3123311 ChemDiv3_013776 CN1C(=O)CS(=O)c2ccc(cc12)C(=O)NC3CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C05 compound treatment 0.174 -0.0845 -2.65 0.217 -0.0647 -2.35 -3.536 -0.9983 3123312 ChemDiv3_013777 CCN1CCCc2cc(CN(C3CCCC3)C(=S)Nc4ccc(OC)cc4)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C06 compound treatment 0.129 -0.13 -4.06 0.143 -0.139 -5.05 -6.4376 -0.9941 3123313 ChemDiv3_013778 COc1ccc(/C=C\2/Sc3ccc(cc3NC2=O)C(=O)NC4CCCc5ccccc45)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C07 compound treatment 0.27 0.0115 0.36 0.26 -0.0217 -0.79 -0.3032 -0.3496 3039959 ChemDiv3_013779 CC(C)N(CCCn1cccc1)C(=S)Nc2cccc(c2)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C08 compound treatment 0.279 0.0205 0.64 0.19 -0.0917 -3.34 -1.9062 -0.5608 3039961 ChemDiv3_013780 COc1ccccc1c2c(C)nn3c(cc(C)nc23)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C09 compound treatment 0.274 0.0155 0.49 0.071 -0.211 -7.67 -5.0808 -0.661 3123314 ChemDiv3_013781 O=C(CCN1N=C(CCC1=O)c2ccccc2)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C10 compound treatment 0.282 0.0235 0.74 0.137 -0.145 -5.27 -3.2044 -0.6025 3123315 ChemDiv3_013782 COc1ccc(cc1OC)C2OC(=O)CC2C(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C11 compound treatment 0.287 0.0285 0.89 0.129 -0.153 -5.56 -3.2996 -0.5861 3039963 ChemDiv3_013783 Cc1cccc(CS(=O)(=O)Cc2ccc(o2)C(=O)NCCCN3CCCC3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C12 compound treatment 0.284 0.0255 0.8 0.103 -0.179 -6.51 -4.0355 -0.6157 1503664 ChemDiv3_013784 COc1cccc2C3CC(=NN3C4(CCCCC4)Oc12)c5ccco5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C13 compound treatment 0.27 0.0115 0.36 0.082 -0.2 -7.27 -4.8861 -0.6713 3123316 ChemDiv3_013785 Cc1cc(N2CCN(CC2)c3ccccc3)n4nc(cc4n1)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C14 compound treatment 0.273 0.0145 0.45 0.272 -0.00967 -0.35 0.0722 0.1256 3039966 ChemDiv3_013786 CCOc1ccc(NC(=O)CC2CC3CCC2C3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C15 compound treatment 0.289 0.0305 0.96 0.282 3.33E-4 0.01 0.6839 0.716 3123317 ChemDiv3_013787 COC(CN(C)c1cc(C)nc2c(c(C)nn12)c3ccc(Cl)cc3)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C16 compound treatment 0.258 -5.0E-4 -0.02 0.274 -0.00767 -0.28 -0.2085 -0.7456 1340676 ChemDiv3_013788 Cc1cccc(NC(=O)c2ccc3ccccc3c2)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C17 compound treatment 0.284 0.0255 0.8 0.294 0.0123 0.45 0.8822 0.9629 3038835 ChemDiv3_013789 COc1ccc(cc1)C2=NN(CCC(=O)NCCN3CCN(CC3)c4cccc(Cl)c4)C(=O)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C18 compound treatment 0.286 0.0275 0.86 0.284 0.00233 0.08 0.669 0.7731 3038751 ChemDiv3_013790 CSc1ncccc1C(=O)Nc2ccccc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C19 compound treatment 0.269 0.0105 0.33 0.296 0.0143 0.52 0.6015 0.9752 3038753 ChemDiv3_013791 CC(C)CCNC(=O)CN1CCOc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C20 compound treatment 0.269 0.0105 0.33 0.252 -0.0297 -1.08 -0.5313 -0.4706 3038754 ChemDiv3_013792 Clc1cc(NC(=O)Cc2cccc3ccccc23)ccc1N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C21 compound treatment 0.284 0.0255 0.8 0.276 -0.00567 -0.21 0.4187 0.5077 3038756 ChemDiv3_013793 CCc1ccccc1NC(=S)N(CCc2ccncc2)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C22 compound treatment 0.27 0.0115 0.36 0.28 -0.00167 -0.06 0.2117 0.5798 3038757 ChemDiv3_013794 Cc1nnc(NC(=O)CCC(=O)c2ccc(C)cc2)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C23 mock treatment 0.263 0.0045 0.14 0.284 0.00233 0.08 0.1597 0.9707 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 C24 positive control 0.008 -0.251 -7.84 0.01 -0.272 -9.89 -12.5411 -0.9934 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D01 compound treatment 0.265 0.0065 0.2 0.256 -0.0257 -0.93 -0.5169 -0.5404 3038759 ChemDiv3_013795 Cc1ccc(NC(=O)CCCC(=O)c2ccccc2)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D02 compound treatment 0.286 0.0275 0.86 0.291 0.00933 0.34 0.8492 0.9173 3038761 ChemDiv3_013796 CCOC(=O)C1=CN(C)C=C(C1c2cccc(OCc3ccccc3)c2)C(=O)OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D03 compound treatment 0.252 -0.0065 -0.2 0.242 -0.0397 -1.44 -1.1652 -0.7989 3123318 ChemDiv3_013797 Brc1ccc(o1)C(=O)Nc2ccc(cc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D04 compound treatment 0.298 0.0395 1.24 0.277 -0.00467 -0.17 0.7545 0.6043 1126343 ChemDiv3_013798 CCOC(CNc1nc(C)nc2sc3CCCCc3c12)OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D05 compound treatment 0.26 0.0015 0.05 0.272 -0.00967 -0.35 -0.2157 -0.6074 3123319 ChemDiv3_013799 COc1ccc(NC(=O)CCC(=O)c2ccc(OC)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D06 compound treatment 0.277 0.0185 0.58 0.273 -0.00867 -0.32 0.1865 0.2827 1647698 ChemDiv3_013800 CCOC(=O)Cc1c(O)c2ccccc2[nH]c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D07 compound treatment 0.294 0.0355 1.11 0.154 -0.128 -4.65 -2.501 -0.5233 3123320 ChemDiv3_013801 COc1ccc(CNC(=O)c2cccs2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D08 compound treatment 0.283 0.0245 0.77 0.26 -0.0217 -0.79 -0.0154 -0.014 3123321 ChemDiv3_013802 CC(C)Cn1c(=O)c(c(O)c2ccccc12)[n+]3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D09 compound treatment 0.243 -0.0155 -0.49 0.205 -0.0767 -2.79 -2.3171 -0.8178 3038765 ChemDiv3_013803 CCOC(=O)C1=C(C)NN=C(C)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D10 compound treatment 0.275 0.0165 0.52 0.203 -0.0787 -2.86 -1.6601 -0.5704 1661248 ChemDiv3_013804 O=C(CCn1c(=S)oc2ccccc12)NN3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D11 compound treatment 0.282 0.0235 0.74 0.248 -0.0337 -1.23 -0.3465 -0.2423 3123322 ChemDiv3_013805 CS(=O)(=O)N1CCC(CC1)c2noc(n2)c3ccc(cc3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D12 compound treatment 0.267 0.0085 0.27 0.276 -0.00567 -0.21 0.0423 0.1256 1237741 ChemDiv3_013806 COc1nc(NCCO)nc(Nc2ccc(I)cc2C)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D13 compound treatment 0.284 0.0255 0.8 0.281 -6.67E-4 -0.02 0.5475 0.6853 1602373 ChemDiv3_013807 COc1ccc(Cl)cc1NC(=O)c2sc3nc(C)n(C)c(=O)c3c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D14 compound treatment 0.259 5.0E-4 0.02 0.295 0.0133 0.49 0.3544 0.7295 3123323 ChemDiv3_013808 OC1(CCN(CC1)S(=O)(=O)c2cccc3nsnc23)c4cccc(c4)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D15 compound treatment 0.232 -0.0265 -0.83 0.235 -0.0467 -1.7 -1.7883 -0.9457 1246763 ChemDiv3_013809 CCN(c1cccc(C)c1)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCc4ccccc4)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D16 compound treatment 0.27 0.0115 0.36 0.275 -0.00667 -0.24 0.083 0.1911 1438389 ChemDiv3_013810 COc1ccc(cc1)n2cnc3cc(ccc23)C(=O)N4CCC5(CC4)OCCO5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D17 compound treatment 0.246 -0.0125 -0.39 0.27 -0.0117 -0.42 -0.5772 -0.9992 3120269 ChemDiv3_013811 COc1cccc(c1)C2C=C(Nc3ncnn23)c4cccc(OC)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D18 compound treatment 0.276 0.0175 0.55 0.276 -0.00567 -0.21 0.2416 0.4126 1315940 ChemDiv3_013812 Cc1n[nH]c2nc(SCC(=O)NCC3CCCO3)n(c4ccc(C)c(Cl)c4)c(=N)c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D19 compound treatment 0.27 0.0115 0.36 0.282 3.33E-4 0.01 0.2632 0.7305 1259774 ChemDiv3_013813 CCOC(=O)C1=C(C)Nc2ncnn2C1c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D20 compound treatment 0.171 -0.0875 -2.74 0.21 -0.0717 -2.61 -3.7826 -0.9997 3038770 ChemDiv3_013814 O=C(Cn1c(=O)oc2ccccc12)NCc3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D21 compound treatment 0.279 0.0205 0.64 0.266 -0.0157 -0.57 0.0505 0.0589 1440355 ChemDiv3_013815 CC1=C(C(C2=C(CC(C)(C)CC2=O)N1)c3ccc(O)cc3)C(=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D22 compound treatment 0.268 0.0095 0.3 0.279 -0.00267 -0.1 0.1417 0.4528 3038837 ChemDiv3_013816 Cc1ccc(cc1)S(=O)(=O)CCC(=O)Nc2ccc(C)c(C)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D23 mock treatment 0.176 -0.0825 -2.58 0.278 -0.00367 -0.13 -1.9211 -0.7427 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 D24 positive control 0.008 -0.251 -7.84 0.009 -0.273 -9.93 -12.5669 -0.9932 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E01 compound treatment 0.256 -0.0025 -0.08 0.24 -0.0417 -1.52 -1.1281 -0.7426 3038838 ChemDiv3_013817 CN(Cc1ccco1)C(=O)c2ccc3Sc4ccccc4C(=O)N(Cc5cccc(F)c5)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E02 compound treatment 0.275 0.0165 0.52 0.276 -0.00567 -0.21 0.2194 0.3944 3038839 ChemDiv3_013818 CC(N1CCC(CNC(=O)Nc2ccc(Cl)cc2)C1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E03 compound treatment 0.263 0.0045 0.14 0.255 -0.0267 -0.97 -0.5869 -0.5982 3120270 ChemDiv3_013819 CC1CCN(CCCNC(=O)c2ccc(/C=C/3\Oc4ccccc4NC3=O)cc2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E04 compound treatment 0.29 0.0315 0.99 0.259 -0.0227 -0.83 0.1139 0.0885 3038842 ChemDiv3_013820 CC(CCc1ccccc1)NC(=O)c2cc3c(C)nccc3[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E05 compound treatment 0.265 0.0065 0.2 0.271 -0.0107 -0.39 -0.1307 -0.2981 3120271 ChemDiv3_013821 Cc1cccc(N2CCN(CC2)C(=O)CN3C(=O)/C(=C\c4cccc(F)c4)/Oc5ccccc35)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E06 compound treatment 0.274 0.0155 0.49 0.198 -0.0837 -3.05 -1.8109 -0.587 3038844 ChemDiv3_013822 Cc1ccccc1CN2C(=O)/C(=C\c3ccc(cc3)C(=O)N4CCOCC4)/Sc5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E07 compound treatment 0.232 -0.0265 -0.83 0.185 -0.0967 -3.52 -3.0756 -0.8505 3120272 ChemDiv3_013823 CC1CC(C)CN(C1)C(=O)c2cc(Nc3cccc(c3)C(F)(F)F)nc4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E08 compound treatment 0.281 0.0225 0.7 0.265 -0.0167 -0.61 0.0691 0.0743 3120273 ChemDiv3_013824 Clc1ccccc1c2cc(=O)n(CC(=O)NCc3cccs3)c4CCCc42 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E09 compound treatment 0.224 -0.0345 -1.08 0.202 -0.0797 -2.9 -2.8151 -0.9094 3038846 ChemDiv3_013825 Cn1cc(CN(Cc2ccccc2)C(=O)Nc3ccccc3)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E10 compound treatment 0.27 0.0115 0.36 0.286 0.00433 0.16 0.3662 0.9314 3120274 ChemDiv3_013826 Cc1oc(nc1CS(=O)CC(=O)Nc2ccc(C)cc2)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E11 compound treatment 0.274 0.0155 0.49 0.26 -0.0217 -0.79 -0.2146 -0.2317 3038848 ChemDiv3_013827 O=C(CCN1N=C(CCC1=O)c2ccccc2)N3CCC4(CC3)OCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E12 compound treatment 0.201 -0.0575 -1.8 0.226 -0.0557 -2.03 -2.7064 -0.9983 1567917 ChemDiv3_013828 COc1ccc(cc1)C2=NN3C(C2)c4cccc(OC)c4OC3(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E13 compound treatment 0.206 -0.0525 -1.64 0.199 -0.0827 -3.01 -3.2909 -0.9595 3120275 ChemDiv3_013829 CCN(CC)C(=O)c1ccc2S/C(=C\c3ccccc3)/C(=O)Nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E14 compound treatment 0.269 0.0105 0.33 0.296 0.0143 0.52 0.6015 0.9752 3038850 ChemDiv3_013830 Ic1ccccc1NC(=O)CC2CC3CCC2C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E15 compound treatment 0.287 0.0285 0.89 0.274 -0.00767 -0.28 0.4337 0.4638 3120276 ChemDiv3_013831 Cc1ccc(cc1N2CCCC2=O)C(=O)NC3CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E16 compound treatment 0.261 0.0025 0.08 0.271 -0.0107 -0.39 -0.2193 -0.5535 3038853 ChemDiv3_013832 CC(CCc1ccccc1)NC(=O)c2ccc3ccccc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E17 compound treatment 0.27 0.0115 0.36 0.285 0.00333 0.12 0.3405 0.8959 3120277 ChemDiv3_013833 CCCN(CCC)C(=O)c1ccc2S(=O)c3ccccc3C(=O)N(Cc4ccccc4C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E18 compound treatment 0.267 0.0085 0.27 0.267 -0.0147 -0.53 -0.1894 -0.3174 3038854 ChemDiv3_013834 CSc1ncccc1C(=O)NCc2ccc(F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E19 compound treatment 0.272 0.0135 0.42 0.273 -0.00867 -0.32 0.0758 0.1436 3120278 ChemDiv3_013835 CC1CCCC(NC(=O)c2cc(C)nn2c3ccccc3)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E20 compound treatment 0.271 0.0125 0.39 0.252 -0.0297 -1.08 -0.487 -0.4239 3038856 ChemDiv3_013836 Fc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E21 compound treatment 0.198 -0.0605 -1.89 0.27 -0.0117 -0.42 -1.64 -0.8447 3120279 ChemDiv3_013837 OC(=O)CNC(=O)/C=C/c1ccccc1F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E22 compound treatment 0.119 -0.14 -4.37 0.226 -0.0557 -2.03 -4.5221 -0.939 3120280 ChemDiv3_013838 Cc1ccc(cc1)C(=O)CCC(=O)Nc2ccc(Br)c(C)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E23 mock treatment 0.253 -0.0055 -0.17 0.135 -0.147 -5.34 -3.898 -0.7295 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 E24 positive control 0.009 -0.25 -7.81 0.01 -0.272 -9.89 -12.519 -0.9932 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F01 compound treatment 0.224 -0.0345 -1.08 0.203 -0.0787 -2.86 -2.7893 -0.9111 3038914 ChemDiv3_013839 Brc1ccc2nc(NC(=O)CCCC(=O)c3ccccc3)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F02 compound treatment 0.291 0.0325 1.02 0.294 0.0123 0.45 1.0372 0.9324 1660423 ChemDiv3_013840 CCNC(=O)c1ccccc1NC(=O)c2cccc(c2)S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F03 compound treatment 0.217 -0.0415 -1.3 0.23 -0.0517 -1.88 -2.2491 -0.9837 3038916 ChemDiv3_013841 O=C(NC(c1ccccc1)c2ccccc2)/C=C/c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F04 compound treatment 0.289 0.0305 0.96 0.213 -0.0687 -2.5 -1.0926 -0.4082 1410790 ChemDiv3_013842 CC1CC(C)CN(C1)c2ncnc3scc(c4ccccc4)c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F05 compound treatment 0.268 0.0095 0.3 0.158 -0.124 -4.5 -2.9737 -0.659 3038918 ChemDiv3_013843 O=C(CN1C(=O)c2ccccc2C1=O)NC3=NCCS3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F06 compound treatment 0.241 -0.0175 -0.55 0.234 -0.0477 -1.74 -1.6148 -0.8872 1203378 ChemDiv3_013844 CCCn1c(=O)c(C(=O)NCCc2ccccc2)c(O)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F07 compound treatment 0.276 0.0175 0.55 0.266 -0.0157 -0.57 -0.0159 -0.0201 1167902 ChemDiv3_013845 CCOC(=O)c1sc2nc(Cc3ccccc3)nc(NCCC4=CCCCC4)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F08 compound treatment 0.275 0.0165 0.52 0.164 -0.118 -4.28 -2.6642 -0.6174 1247758 ChemDiv3_013846 Clc1ccccc1CSc2ncccc2C(=O)NCCC3=CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F09 compound treatment 0.26 0.0015 0.05 0.26 -0.0217 -0.79 -0.5246 -0.6638 3038921 ChemDiv3_013847 CCCC(=O)c1c(O)c2ccccc2oc1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F10 compound treatment 0.209 -0.0495 -1.55 0.237 -0.0447 -1.63 -2.2461 -0.9997 3120281 ChemDiv3_013848 Cc1c(sc2nc(C)nc(N3CCCCC3)c12)C(=O)Nc4cccc(c4)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F11 compound treatment 0.273 0.0145 0.45 0.251 -0.0307 -1.12 -0.4685 -0.3887 3038923 ChemDiv3_013849 Cc1ccc(cc1)c2nc(no2)C3CCN(CC3)S(=O)(=O)c4ccc(cc4)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F12 compound treatment 0.216 -0.0425 -1.33 0.251 -0.0307 -1.12 -1.7306 -0.9962 1271470 ChemDiv3_013850 CCOc1nc(NC2CCCCC2)nc(Nc3ccc(I)cc3C)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F13 compound treatment 0.224 -0.0345 -1.08 0.282 3.33E-4 0.01 -0.7553 -0.6991 1253344 ChemDiv3_013851 CC(C)CCNC(=O)c1sc2ncnc(N3CCOCC3)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F14 compound treatment 0.237 -0.0215 -0.67 0.3 0.0183 0.67 -0.004 -0.0043 1131974 ChemDiv3_013852 O=S(=O)(N1CCCCC1)c2cccc3nsnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F15 compound treatment 0.267 0.0085 0.27 0.261 -0.0207 -0.75 -0.3439 -0.4308 1344022 ChemDiv3_013853 CC(C)CCNC(=O)c1c[nH]c2ccc(cc2c1=O)S(=O)(=O)N3CCC4(CC3)OCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F16 compound treatment 0.272 0.0135 0.42 0.28 -0.00167 -0.06 0.256 0.5995 1414503 ChemDiv3_013854 COC(CNC(=O)c1ccc2n(cnc2c1)c3ccc(F)cc3F)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F17 compound treatment 0.206 -0.0525 -1.64 0.212 -0.0697 -2.54 -2.9562 -0.978 3120282 ChemDiv3_013855 CCc1ccc(cc1)C2=CC(c3ccc(SC)cc3)n4nnnc4N2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F18 compound treatment 0.191 -0.0675 -2.11 0.236 -0.0457 -1.66 -2.6704 -0.9929 1418586 ChemDiv3_013856 COc1ccccc1NC(=O)CSc2nc3[nH]nc(C)c3c(=N)n2c4ccc(C)c(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F19 compound treatment 0.18 -0.0785 -2.46 0.247 -0.0347 -1.26 -2.6307 -0.952 3039096 ChemDiv3_013857 Fc1ccccc1/C=C/2\CCCC3=C2Nc4ncnn4C3c5ccccc5F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F20 compound treatment 0.131 -0.128 -3.99 0.274 -0.00767 -0.28 -3.0205 -0.7547 3039097 ChemDiv3_013858 Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)cc3F)cnc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F21 compound treatment 0.263 0.0045 0.14 0.227 -0.0547 -1.99 -1.3079 -0.6554 3039098 ChemDiv3_013859 COC(=O)C1=CN(C)C=C(C1c2ccc(cc2)C(C)C)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F22 compound treatment 0.245 -0.0135 -0.42 0.215 -0.0667 -2.43 -2.0154 -0.8179 3039099 ChemDiv3_013860 O=C(Nc1ccc2OCOc2c1)C3CCC(CNC(=O)c4ccc(=O)[nH]c4)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F23 mock treatment 0.26 0.0015 0.05 0.279 -0.00267 -0.1 -0.0354 -0.3286 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 F24 positive control 0.01 -0.249 -7.78 0.009 -0.273 -9.93 -12.5226 -0.9927 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G01 compound treatment 0.27 0.0115 0.36 0.221 -0.0607 -2.21 -1.3073 -0.5841 3039100 ChemDiv3_013861 Clc1cccc(CSCc2ccc(o2)C(=O)NCc3ccccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G02 compound treatment 0.276 0.0175 0.55 0.233 -0.0487 -1.77 -0.8655 -0.4666 3039101 ChemDiv3_013862 CC(N1CCC(CNC(=S)Nc2ccc(C)cc2)C1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G03 compound treatment 0.263 0.0045 0.14 0.264 -0.0177 -0.64 -0.3552 -0.5394 3120283 ChemDiv3_013863 O=C(NC1CCCCC1)c2ccc(/C=C/3\Oc4ccccc4NC3=O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G04 compound treatment 0.3 0.0415 1.3 0.287 0.00533 0.19 1.0562 0.8038 3039102 ChemDiv3_013864 Cc1ccc(CCNC(=O)c2cc3c(C)nccc3[nH]c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G05 compound treatment 0.173 -0.0855 -2.68 0.191 -0.0907 -3.3 -4.2275 -0.9946 3120284 ChemDiv3_013865 CCOc1ccc(Nc2cc(C(=O)NCc3ccc(F)cc3)c4ccccc4n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G06 compound treatment 0.253 -0.0055 -0.17 0.245 -0.0367 -1.34 -1.0658 -0.7918 3120285 ChemDiv3_013866 Cc1ccccc1CN2C(=O)/C(=C\c3ccc(cc3)C(=O)NCc4ccco4)/Sc5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G07 compound treatment 0.304 0.0455 1.42 0.233 -0.0487 -1.77 -0.2455 -0.108 3039103 ChemDiv3_013867 O=C(CCN1N=C(CCC1=O)c2ccccc2)NCCCN3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G08 compound treatment 0.253 -0.0055 -0.17 0.248 -0.0337 -1.23 -0.9886 -0.7986 3120286 ChemDiv3_013868 Cc1ccc(cc1)c2nn(CC(=O)NC3CCCc4ccccc34)c(=O)c5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G09 compound treatment 0.276 0.0175 0.55 0.272 -0.00967 -0.35 0.1386 0.2128 3039104 ChemDiv3_013869 Fc1ccc(CN2CCCN(CC(=O)NC3CCCCCC3)C2=O)c(Cl)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G10 compound treatment 0.282 0.0235 0.74 0.306 0.0243 0.89 1.1468 0.9957 3120287 ChemDiv3_013870 Fc1cc(Br)ccc1NC(=O)CSCCc2ccccn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G11 compound treatment 0.197 -0.0615 -1.93 0.237 -0.0447 -1.63 -2.5118 -0.9965 3120288 ChemDiv3_013871 O=C(CN1C(=O)/C(=C\c2ccccc2)/Oc3ccccc13)NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G12 compound treatment 0.166 -0.0925 -2.9 0.293 0.0113 0.41 -1.7563 -0.6003 3039105 ChemDiv3_013872 OCc1nc2cc(ccc2[nH]1)S(=O)(=O)c3ccc4[nH]c(CO)nc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G13 compound treatment 0.293 0.0345 1.08 0.293 0.0113 0.41 1.0557 0.9129 3120467 ChemDiv3_013873 Cc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)n3ccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G14 compound treatment 0.269 0.0105 0.33 0.302 0.0203 0.74 0.756 0.9332 3039106 ChemDiv3_013874 CC(=O)Nc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G15 compound treatment 0.273 0.0145 0.45 0.256 -0.0257 -0.93 -0.3398 -0.327 3120468 ChemDiv3_013875 O=C(NCc1ccccc1)c2ccc3S/C(=C\c4ccccc4)/C(=O)Nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G16 compound treatment 0.222 -0.0365 -1.14 0.279 -0.00267 -0.1 -0.8768 -0.7644 3120469 ChemDiv3_013876 Oc1ccc(CCNC(=O)c2ccc3ccccc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G17 compound treatment 0.142 -0.117 -3.65 0.246 -0.0357 -1.3 -3.4979 -0.9033 3039107 ChemDiv3_013877 COc1ccc(/C=C\2/Sc3ccc(cc3NC2=O)C(=O)N(C)C4CCCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G18 compound treatment 0.291 0.0325 1.02 0.276 -0.00567 -0.21 0.5737 0.5525 3120470 ChemDiv3_013878 COc1ccc(NC(=O)c2cccnc2SC)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G19 compound treatment 0.281 0.0225 0.7 0.231 -0.0507 -1.84 -0.8063 -0.4083 3120471 ChemDiv3_013879 CCOc1ccc(NC(=O)N(CCc2ccncc2)C(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G20 compound treatment 0.198 -0.0605 -1.89 0.205 -0.0767 -2.79 -3.3135 -0.9822 1408397 ChemDiv3_013880 COc1ccc(NC(=O)Cc2cccc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G21 compound treatment 0.267 0.0085 0.27 0.166 -0.116 -4.21 -2.7898 -0.6611 3120472 ChemDiv3_013881 Cc1ccc(cc1)C2CCN(C2)C(=S)Nc3ccccc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G22 compound treatment 0.272 0.0135 0.42 0.221 -0.0607 -2.21 -1.2631 -0.5616 3039108 ChemDiv3_013882 Cc1ccc(cc1)C(=O)CCC(=O)Nc2cccc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G23 mock treatment 0.265 0.0065 0.2 0.282 3.33E-4 0.01 0.1525 0.7479 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 G24 positive control 0.009 -0.25 -7.81 0.009 -0.273 -9.93 -12.5448 -0.993 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H01 compound treatment 0.273 0.0145 0.45 0.107 -0.175 -6.36 -4.1761 -0.655 3120473 ChemDiv3_013883 Oc1ccc(NC(=O)CCCC(=O)c2ccccc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H02 compound treatment 0.267 0.0085 0.27 0.274 -0.00767 -0.28 -0.0092 -0.0238 1419333 ChemDiv3_013884 CNC(=O)c1ccccc1NC(=O)c2cccc(c2)S(=O)(=O)N3CCC(C)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H03 compound treatment 0.284 0.0255 0.8 0.267 -0.0147 -0.53 0.187 0.1947 3039109 ChemDiv3_013885 FC(F)(F)c1ccccc1CNC(=O)/C=C/c2ccco2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H04 compound treatment 0.286 0.0275 0.86 0.268 -0.0137 -0.5 0.257 0.2584 1637040 ChemDiv3_013886 CCN(CC)c1nc(nc2ccccc12)c3ccccc3F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H05 compound treatment 0.275 0.0165 0.52 0.252 -0.0297 -1.08 -0.3985 -0.3328 3120474 ChemDiv3_013887 CC1(CC2CC(C)(C)C1)CN2C(=O)CN3C(=O)c4ccccc4C3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H06 compound treatment 0.274 0.0155 0.49 0.186 -0.0957 -3.48 -2.1199 -0.6028 1451213 ChemDiv3_013888 CCc1nc2ccccc2c(=O)n1NC(=O)c3c(O)c4ccccc4n(CC)c3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H07 compound treatment 0.275 0.0165 0.52 0.27 -0.0117 -0.42 0.065 0.0971 1557141 ChemDiv3_013889 Clc1ccccc1N2C(=O)C(Cc3c[nH]c4ccccc34)NC2=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H08 compound treatment 0.279 0.0205 0.64 0.255 -0.0267 -0.97 -0.2327 -0.1999 1415454 ChemDiv3_013890 COc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H09 compound treatment 0.19 -0.0685 -2.14 0.21 -0.0717 -2.61 -3.3619 -0.9953 3039110 ChemDiv3_013891 CN1/C(=C\C(=O)C2CCCCC2)/C(C)(C)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H10 compound treatment 0.232 -0.0265 -0.83 0.289 0.00733 0.27 -0.398 -0.4565 3120475 ChemDiv3_013892 CC1CCCCN1c2ncnc3sc(C(=O)NCCC4=CCCCC4)c(C)c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H11 compound treatment 0.249 -0.0095 -0.3 0.267 -0.0147 -0.53 -0.588 -0.9618 3039111 ChemDiv3_013893 COC(=O)c1cc(nc2ccc(C)cc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H12 compound treatment 0.275 0.0165 0.52 0.295 0.0133 0.49 0.7086 0.9995 3120476 ChemDiv3_013894 CCN(CC)C(=O)c1sc2ncn(CC(=O)Nc3cccc(c3)C(F)(F)F)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H13 compound treatment 0.273 0.0145 0.45 0.274 -0.00767 -0.28 0.1237 0.232 3120477 ChemDiv3_013895 OC(=O)c1c[nH]c2ccc(cc2c1=O)S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H14 compound treatment 0.229 -0.0295 -0.92 0.302 0.0203 0.74 -0.1297 -0.1095 3039112 ChemDiv3_013896 Brc1cc(sc1Br)S(=O)(=O)NCCCN2CCOCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H15 compound treatment 0.289 0.0305 0.96 0.289 0.00733 0.27 0.8641 0.8714 1357362 ChemDiv3_013897 CC1CC(C)CN(C1)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCC4=CCCCC4)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H16 compound treatment 0.27 0.0115 0.36 0.285 0.00333 0.12 0.3405 0.8959 1534773 ChemDiv3_013898 CCCNC(=O)c1ccc2n(cnc2c1)c3cc(OC)ccc3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H17 compound treatment 0.282 0.0235 0.74 0.264 -0.0177 -0.64 0.0655 0.067 3120478 ChemDiv3_013899 COc1cc(OC)c(cc1OC)C2C3=C(CC(C)(C)CC3=O)Nc4nc5ccccc5n24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H18 compound treatment 0.264 0.0055 0.17 0.217 -0.0647 -2.35 -1.5432 -0.6536 1703943 ChemDiv3_013900 CCC(C)NC(=O)CSc1nc2[nH]nc(C)c2c(=N)n1c3ccc(Br)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H19 compound treatment 0.19 -0.0685 -2.14 0.192 -0.0897 -3.26 -3.8254 -0.9792 1865647 ChemDiv3_013901 COc1ccc(/C=C/2\CCCC3=C2Nc4ncnn4C3c5ccc(OC)cc5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H20 compound treatment 0.299 0.0405 1.27 0.142 -0.14 -5.09 -2.6992 -0.515 1356163 ChemDiv3_013902 COc1ccc(cc1OC)C(=O)NCC2COc3ccccc3O2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H21 compound treatment 0.271 0.0125 0.39 0.281 -6.67E-4 -0.02 0.2596 0.662 3120480 ChemDiv3_013903 CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C1c3ccc(cc3)C(F)(F)F)C(=O)OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H22 compound treatment 0.263 0.0045 0.14 0.268 -0.0137 -0.5 -0.2522 -0.4877 3039113 ChemDiv3_013904 Brc1ccc(NC(=O)CNC(=O)c2ccco2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H23 mock treatment 0.239 -0.0195 -0.61 0.28 -0.00167 -0.06 -0.4747 -0.7736 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 H24 positive control 0.009 -0.25 -7.81 0.011 -0.271 -9.86 -12.4933 -0.9934 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I01 compound treatment 0.256 -0.0025 -0.08 0.247 -0.0347 -1.26 -0.9479 -0.7495 3120481 ChemDiv3_013905 Clc1cccc(CSCc2ccc(o2)C(=O)NC3CCCC3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I02 compound treatment 0.276 0.0175 0.55 0.266 -0.0157 -0.57 -0.0159 -0.0201 3120482 ChemDiv3_013906 CCN1CCN(CCNC(=O)c2ccc3S/C(=C/c4cccc(Cl)c4)/C(=O)Nc3c2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I03 compound treatment 0.249 -0.0095 -0.3 0.261 -0.0207 -0.75 -0.7425 -0.9175 3039114 ChemDiv3_013907 CCC(C)NC(=O)c1ccc(/C=C\2/Sc3ccccc3NC2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I04 compound treatment 0.259 5.0E-4 0.02 0.246 -0.0357 -1.3 -0.9072 -0.6985 3120483 ChemDiv3_013908 Cc1nccc2[nH]c(=O)c(cc12)C(=O)NCCCN3CCC(Cc4ccccc4)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I05 compound treatment 0.246 -0.0125 -0.39 0.244 -0.0377 -1.37 -1.2466 -0.874 3039115 ChemDiv3_013909 Fc1ccccc1CN2CCCN(C2)C(=O)Nc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I06 compound treatment 0.277 0.0185 0.58 0.275 -0.00667 -0.24 0.238 0.3789 3120484 ChemDiv3_013910 Clc1ccccc1c2cc(=O)n(CC(=O)NC3CC3)c4CCCc42 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I07 compound treatment 0.248 -0.0105 -0.33 0.288 0.00633 0.23 -0.0694 -0.1729 3039116 ChemDiv3_013911 O=C(c1ccc(cc1)N2CCCC2=O)n3ccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I08 compound treatment 0.293 0.0345 1.08 0.274 -0.00767 -0.28 0.5665 0.5077 3120485 ChemDiv3_013912 CC1N=C(c2ccccc2F)c3cc(Cl)ccc3N(Cc4nc(oc4C)c5cccc(C)c5)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I09 compound treatment 0.23 -0.0285 -0.89 0.261 -0.0207 -0.75 -1.1632 -0.9964 3120486 ChemDiv3_013913 CCOC(=O)c1ccc(NC(=S)N2CCCN(Cc3cc(C)ccc3C)C2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I10 compound treatment 0.253 -0.0055 -0.17 0.305 0.0233 0.85 0.479 0.5525 3039117 ChemDiv3_013914 O=C(CSCCc1ccccn1)Nc2cccnc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I11 compound treatment 0.262 0.0035 0.11 0.235 -0.0467 -1.7 -1.124 -0.6601 3120487 ChemDiv3_013915 O=C(CN1C(=O)/C(=C\c2ccccc2)/Oc3ccccc13)NCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I12 compound treatment 0.271 0.0125 0.39 0.283 0.00133 0.05 0.3111 0.7888 3039118 ChemDiv3_013916 O=C(CC1CC2CCC1C2)NC(c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I13 compound treatment 0.255 -0.0035 -0.11 0.294 0.0123 0.45 0.24 0.5193 3120488 ChemDiv3_013917 Cc1nn2c(cc(C)nc2c1c3ccc(Cl)cc3)N4CCN(CC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I14 compound treatment 0.249 -0.0095 -0.3 0.266 -0.0157 -0.57 -0.6137 -0.9539 3039119 ChemDiv3_013918 O=C(CCCc1c[nH]c2ccccc12)NC3=NCCS3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I15 compound treatment 0.246 -0.0125 -0.39 0.235 -0.0467 -1.7 -1.4783 -0.8478 3120489 ChemDiv3_013919 O=C(NC1CC1)c2ccc3S/C(=C\c4ccccc4)/C(=O)Nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I16 compound treatment 0.265 0.0065 0.2 0.28 -0.00167 -0.06 0.101 0.4756 3120658 ChemDiv3_013920 COc1cc(CCC(=O)NC2CCCCC2)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I17 compound treatment 0.284 0.0255 0.8 0.243 -0.0387 -1.41 -0.4309 -0.2662 3039120 ChemDiv3_013921 COc1ccc(OC)c(/C=C\C(=O)NCC(=O)O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I18 compound treatment 0.231 -0.0275 -0.86 0.266 -0.0157 -0.57 -1.0123 -0.98 3120659 ChemDiv3_013922 COc1ccc(NC(=O)c2ccc(C)c(I)c2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I19 compound treatment 0.275 0.0165 0.52 0.228 -0.0537 -1.95 -1.0164 -0.5029 3039121 ChemDiv3_013923 CC(C)N(CCc1ccncc1)C(=O)Nc2ccc(F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I20 compound treatment 0.298 0.0395 1.24 0.274 -0.00767 -0.28 0.6772 0.5341 3120660 ChemDiv3_013924 O=C(Cc1cccc2ccccc12)Nc3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I21 compound treatment 0.297 0.0385 1.21 0.285 0.00333 0.12 0.9383 0.7744 3039122 ChemDiv3_013925 CC(C)NC(=S)N1CCC(C1)c2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I22 compound treatment 0.26 0.0015 0.05 0.281 -6.67E-4 -0.02 0.016 0.3035 3120661 ChemDiv3_013926 Clc1ccc(NC(=O)CCCC(=O)c2ccccc2)nc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I23 mock treatment 0.264 0.0055 0.17 0.282 3.33E-4 0.01 0.1304 0.7551 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 I24 positive control 0.009 -0.25 -7.81 0.01 -0.272 -9.89 -12.519 -0.9932 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J01 compound treatment 0.275 0.0165 0.52 0.251 -0.0307 -1.12 -0.4242 -0.3448 3120662 ChemDiv3_013927 CC(=O)Nc1ccc(NC(=O)CCC(=O)c2ccccc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J02 compound treatment 0.284 0.0255 0.8 0.294 0.0123 0.45 0.8822 0.9629 1226624 ChemDiv3_013928 O=C(Nc1ccccc1C(=O)N2CCCCCC2)c3cccc(c3)S(=O)(=O)N4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J03 compound treatment 0.29 0.0315 0.99 0.28 -0.00167 -0.06 0.6546 0.6624 3039123 ChemDiv3_013929 Cc1nn(C)c(C)c1NC(=O)/C=C/c2ccco2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J04 compound treatment 0.246 -0.0125 -0.39 0.21 -0.0717 -2.61 -2.122 -0.8042 3039124 ChemDiv3_013930 COc1ccc(cc1)c2cn(c3SCC[n+]23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J05 compound treatment 0.271 0.0125 0.39 0.266 -0.0157 -0.57 -0.1266 -0.183 1657713 ChemDiv3_013931 O=C(CN1C(=O)c2ccccc2C1=O)NCc3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J06 compound treatment 0.213 -0.0455 -1.42 0.268 -0.0137 -0.5 -1.3593 -0.9007 1499484 ChemDiv3_013932 CCNC(=O)c1c(O)c2cccc3CCn(c1=O)c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J07 compound treatment 0.241 -0.0175 -0.55 0.23 -0.0517 -1.88 -1.7177 -0.8766 3039345 ChemDiv3_013933 COC(=O)C1=CN(Cc2ccc(C)cc2)C=C(C1c3ccc(C)s3)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J08 compound treatment 0.239 -0.0195 -0.61 0.272 -0.00967 -0.35 -0.6807 -0.9657 1267708 ChemDiv3_013934 COc1ccc(cc1)N2CCN(CC2)C(=O)Cc3nn(C)c(=O)c4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J09 compound treatment 0.212 -0.0465 -1.46 0.274 -0.00767 -0.28 -1.227 -0.8276 3039347 ChemDiv3_013935 CC(C)C(=O)c1c(O)c2ccccc2oc1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J10 compound treatment 0.264 0.0055 0.17 0.3 0.0183 0.67 0.5938 0.8613 1267288 ChemDiv3_013936 COc1cc(OC)c(NC(=O)c2sc3ncnc(N4CCCCC4C)c3c2C)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J11 compound treatment 0.281 0.0225 0.7 0.262 -0.0197 -0.72 -0.0082 -0.0081 3039349 ChemDiv3_013937 Oc1nc(CSCC(=O)NC2CCCCCC2)nc3n(Cc4ccc(F)cc4)nnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J12 compound treatment 0.222 -0.0365 -1.14 0.273 -0.00867 -0.32 -1.0313 -0.8698 1131500 ChemDiv3_013938 CCN(CC)c1ncnc2sc(C(=O)N(C)C3CCCCC3)c(C)c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J13 compound treatment 0.256 -0.0025 -0.08 0.259 -0.0227 -0.83 -0.6389 -0.7707 1144209 ChemDiv3_013939 CCN(c1ccccc1)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCC4=CCCCC4)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J14 compound treatment 0.273 0.0145 0.45 0.297 0.0153 0.56 0.7158 0.9947 1118892 ChemDiv3_013940 COc1ccccc1n2cnc3cc(ccc23)C(=O)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J15 compound treatment 0.286 0.0275 0.86 0.273 -0.00867 -0.32 0.3858 0.4206 1196467 ChemDiv3_013941 CC1CC(C)CN(C1)S(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCCC4)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J16 compound treatment 0.15 -0.109 -3.4 0.179 -0.103 -3.74 -5.0458 -0.9989 1134270 ChemDiv3_013942 CCCNC(=O)c1ccc2n(cnc2c1)c3ccc(OCc4ccccc4)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J17 compound treatment 0.229 -0.0295 -0.92 0.269 -0.0127 -0.46 -0.9793 -0.9485 3120663 ChemDiv3_013943 COc1ccc(cc1)C2C3=C(CCCC3=O)Nc4nc5ccccc5n24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J18 compound treatment 0.251 -0.0075 -0.23 0.19 -0.0917 -3.34 -2.5262 -0.755 1702176 ChemDiv3_013944 Cc1n[nH]c2nc(SCC(=O)N3CCCC3)n(c4ccc(Br)cc4)c(=N)c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J19 compound treatment 0.193 -0.0655 -2.05 0.199 -0.0827 -3.01 -3.5787 -0.9825 1865902 ChemDiv3_013945 Cc1ccc(/C=C/2\CCCC3=C2Nc4nnnn4C3c5ccc(C)cc5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J20 compound treatment 0.294 0.0355 1.11 0.277 -0.00467 -0.17 0.6659 0.5921 1118565 ChemDiv3_013946 O=C(Oc1ccc2sc(=O)oc2c1)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J21 compound treatment 0.209 -0.0495 -1.55 0.241 -0.0407 -1.48 -2.1431 -0.9997 3120665 ChemDiv3_013947 CCOC(=O)C1=CN(C)C=C(C1c2cc(Br)c(O)c(OC)c2)C(=O)OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J22 compound treatment 0.268 0.0095 0.3 0.277 -0.00467 -0.17 0.0902 0.2633 3039356 ChemDiv3_013948 CCC(=O)N1CCc2cc(Br)cc(c12)S(=O)(=O)C3(CC3)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J23 mock treatment 0.215 -0.0435 -1.36 0.28 -0.00167 -0.06 -1.0061 -0.7379 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 J24 positive control 0.01 -0.249 -7.78 0.009 -0.273 -9.93 -12.5226 -0.9927 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K01 compound treatment 0.276 0.0175 0.55 0.265 -0.0167 -0.61 -0.0416 -0.0509 3120666 ChemDiv3_013949 COC(CNC(=O)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K02 compound treatment 0.243 -0.0155 -0.49 0.261 -0.0207 -0.75 -0.8753 -0.9775 3120667 ChemDiv3_013950 COC(CNC(=O)c1ccc(/C=C\2/Sc3ccccc3N(Cc4cccc(C)c4)C2=O)cc1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K03 compound treatment 0.251 -0.0075 -0.23 0.285 0.00333 0.12 -0.0802 -0.3035 3039359 ChemDiv3_013951 CC(=O)N1CCC(CC1)N(CCN2CCOCC2)C(=O)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K04 compound treatment 0.287 0.0285 0.89 0.215 -0.0667 -2.43 -1.0854 -0.4197 3120668 ChemDiv3_013952 CC1CCC(CC1)NC(=O)c2cc3c(C)nccc3[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K05 compound treatment 0.275 0.0165 0.52 0.284 0.00233 0.08 0.4254 0.8125 3039361 ChemDiv3_013953 CCCCN(C1CCN(CC1)C(=O)C)C(=S)Nc2ccccc2CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K06 compound treatment 0.249 -0.0095 -0.3 0.288 0.00633 0.23 -0.0473 -0.1256 3039415 ChemDiv3_013954 CCCNC(=O)Cn1c2CCCc2c(cc1=O)c3ccccc3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K07 compound treatment 0.222 -0.0365 -1.14 0.265 -0.0167 -0.61 -1.2373 -0.9561 3039416 ChemDiv3_013955 Cc1ccc(CN2C(=O)/C(=C\c3ccc(cc3)C(=O)NCc4cccnc4)/Oc5ccccc25)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K08 compound treatment 0.223 -0.0355 -1.11 0.282 3.33E-4 0.01 -0.7775 -0.6993 3039418 ChemDiv3_013956 CCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(OC)cc2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K09 compound treatment 0.18 -0.0785 -2.46 0.28 -0.00167 -0.06 -1.7811 -0.7243 3039419 ChemDiv3_013957 CC(C)CCNC(=O)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K10 compound treatment 0.268 0.0095 0.3 0.278 -0.00367 -0.13 0.1159 0.3556 3039421 ChemDiv3_013958 COc1ccccc1NC(=O)c2c(NCc3sccc3C)sc4CCCCc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K11 compound treatment 0.24 -0.0185 -0.58 0.249 -0.0327 -1.19 -1.2507 -0.9453 3039422 ChemDiv3_013959 Brc1ccccc1/C=C\2/Oc3ccccc3N(CC(=O)NC4CC4)C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K12 compound treatment 0.239 -0.0195 -0.61 0.268 -0.0137 -0.5 -0.7836 -0.9948 3120669 ChemDiv3_013960 Cc1cccc(NC(=O)CC2CC3CCC2C3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K13 compound treatment 0.289 0.0305 0.96 0.287 0.00533 0.19 0.8127 0.8338 3120670 ChemDiv3_013961 CCC(C)NC(=O)CCN1N=C(CCC1=O)c2ccc(CC)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K14 compound treatment 0.28 0.0215 0.67 0.308 0.0263 0.96 1.1541 0.985 3039425 ChemDiv3_013962 FC(F)(F)c1ccccc1CNC(=O)CCCc2c[nH]c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K15 compound treatment 0.239 -0.0195 -0.61 0.287 0.00533 0.19 -0.2945 -0.4595 3120671 ChemDiv3_013963 OC(=O)CNC(=O)/C=C/c1cccc(c1)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K16 compound treatment 0.264 0.0055 0.17 0.256 -0.0257 -0.93 -0.5391 -0.5672 3039427 ChemDiv3_013964 COc1cc(CCC(=O)NCc2ccccc2)cc(OC)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K17 compound treatment 0.21 -0.0485 -1.52 0.269 -0.0127 -0.46 -1.4 -0.8821 3120672 ChemDiv3_013965 COC(CNC(=O)c1ccc2S/C(=C/c3cccc(OC)c3)/C(=O)Nc2c1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K18 compound treatment 0.288 0.0295 0.92 0.21 -0.0717 -2.61 -1.192 -0.4306 3039429 ChemDiv3_013966 Cc1ccc(cc1I)C(=O)Nc2ccc(Br)cc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K19 compound treatment 0.279 0.0205 0.64 0.291 0.00933 0.34 0.6942 0.9558 3120673 ChemDiv3_013967 CC(C)N(CCc1ccncc1)C(=S)NC2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K20 compound treatment 0.245 -0.0135 -0.42 0.277 -0.00467 -0.17 -0.4191 -0.9198 3120674 ChemDiv3_013968 COc1ccc(C(=O)N(CCc2ccccc2)Cc3ccccc3)c(OC)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K21 compound treatment 0.282 0.0235 0.74 0.27 -0.0117 -0.42 0.22 0.2589 3039431 ChemDiv3_013969 Cc1ccc(cc1)C2CCN(C2)C(=S)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K22 compound treatment 0.266 0.0075 0.23 0.282 3.33E-4 0.01 0.1746 0.7427 3120675 ChemDiv3_013970 O=C(CCCC(=O)c1ccccc1)Nc2ccc3CCCc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K23 mock treatment 0.174 -0.0845 -2.65 0.285 0.00333 0.12 -1.7852 -0.674 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 K24 positive control 0.011 -0.248 -7.75 0.009 -0.273 -9.93 -12.5005 -0.9925 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L01 compound treatment 0.278 0.0195 0.61 0.26 -0.0217 -0.79 -0.1261 -0.1264 3039434 ChemDiv3_013971 Fc1ccc(cc1)N2CCN(CC2)C(=O)CCC(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L02 compound treatment 0.288 0.0295 0.92 0.301 0.0193 0.7 1.151 0.991 1182957 ChemDiv3_013972 CCN(CC)C(=O)c1ccccc1NC(=O)c2cccc(c2)S(=O)(=O)N(CC)CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L03 compound treatment 0.264 0.0055 0.17 0.2 -0.0817 -2.97 -1.9809 -0.665 3039436 ChemDiv3_013973 O=C(NCc1ccco1)/C=C/c2ccco2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L04 compound treatment 0.297 0.0385 1.21 0.263 -0.0187 -0.68 0.3719 0.2687 1123777 ChemDiv3_013974 CCCn1c(=O)c(C(=O)NC2(CC3CC4CC(C3)C2)C4)c(O)c5ccccc15 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L05 compound treatment 0.219 -0.0395 -1.24 0.27 -0.0117 -0.42 -1.175 -0.8984 3039438 ChemDiv3_013975 O=C(NC1=NCCS1)c2ccccn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L06 compound treatment 0.27 0.0115 0.36 0.278 -0.00367 -0.13 0.1602 0.4172 3120676 ChemDiv3_013976 NNC(=O)c1c(O)c2CCCCc2[nH]c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L07 compound treatment 0.261 0.0025 0.08 0.286 0.00433 0.16 0.1669 0.9477 1158928 ChemDiv3_013977 CCOC(=O)C1=C(C)N(C)C(=C(C1c2ccccc2F)C(=O)OCC)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L08 compound treatment 0.242 -0.0165 -0.52 0.275 -0.00667 -0.24 -0.537 -0.9407 1153961 ChemDiv3_013978 CCn1c(=O)n(CC(=O)N(C)Cc2ccccc2)c(=O)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L09 compound treatment 0.267 0.0085 0.27 0.273 -0.00867 -0.32 -0.0349 -0.0846 3039500 ChemDiv3_013979 Oc1c(C(=O)CC2CCCCC2)c(=O)oc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L10 compound treatment 0.236 -0.0225 -0.7 0.259 -0.0227 -0.83 -1.0818 -0.9969 1480114 ChemDiv3_013980 CC1CCN(CC1)c2ncnc3sc(C(=O)Nc4ccc(F)cc4F)c(C)c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L11 compound treatment 0.23 -0.0285 -0.89 0.258 -0.0237 -0.86 -1.2404 -0.9998 3039502 ChemDiv3_013981 Cc1ccc(cc1Cl)n2c(SCc3ccccc3)nnc2c4cccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L12 compound treatment 0.263 0.0045 0.14 0.277 -0.00467 -0.17 -0.0205 -0.0929 1401832 ChemDiv3_013982 CCN(CC)c1nc(C)nc2sc(C(=O)Nc3cc(Cl)ccc3OC)c(C)c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L13 compound treatment 0.291 0.0325 1.02 0.285 0.00333 0.12 0.8054 0.7859 1393537 ChemDiv3_013983 CCN(c1ccccc1)S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCC(C)CC4)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L14 compound treatment 0.26 0.0015 0.05 0.288 0.00633 0.23 0.1963 0.834 1519772 ChemDiv3_013984 COc1ccc(cc1)n2cnc3cc(ccc23)C(=O)NCc4ccccc4OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L15 compound treatment 0.257 -0.0015 -0.05 0.228 -0.0537 -1.95 -1.415 -0.7239 1284089 ChemDiv3_013985 CC1CC(C)CN(C1)S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCC5(CC4)OCCO5)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L16 compound treatment 0.21 -0.0485 -1.52 0.272 -0.00967 -0.35 -1.3228 -0.8485 1380751 ChemDiv3_013986 Fc1cccc(c1)n2cnc3cc(ccc23)C(=O)NCCC4=CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L17 compound treatment 0.285 0.0265 0.83 0.276 -0.00567 -0.21 0.4409 0.5156 3120860 ChemDiv3_013987 Clc1cccc(c1)C2C3=C(CCCC3=O)Nc4nc5ccccc5n24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L18 compound treatment 0.247 -0.0115 -0.36 0.222 -0.0597 -2.17 -1.7909 -0.8132 1653478 ChemDiv3_013988 Cc1n[nH]c2nc(SCc3cc(=O)n4ccccc4n3)n(c5cccc(Cl)c5C)c(=N)c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L19 compound treatment 0.272 0.0135 0.42 0.287 0.00533 0.19 0.4362 0.9377 3120861 ChemDiv3_013989 CC(C)c1ccc(cc1)C2=CC(c3ccc(C)cc3)n4ncnc4N2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L20 compound treatment 0.276 0.0175 0.55 0.28 -0.00167 -0.06 0.3446 0.625 3039508 ChemDiv3_013990 FC(F)(F)c1cccc(c1)C(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L21 compound treatment 0.258 -5.0E-4 -0.02 0.254 -0.0277 -1.01 -0.7234 -0.718 3120862 ChemDiv3_013991 COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C1c3ccc(OC)cc3)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L22 compound treatment 0.24 -0.0185 -0.58 0.281 -6.67E-4 -0.02 -0.4268 -0.7361 3039510 ChemDiv3_013992 Cc1n[nH]c(C)c1S(=O)(=O)N2CCc3ccccc3C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L23 mock treatment 0.264 0.0055 0.17 0.284 0.00233 0.08 0.1819 0.947 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 L24 positive control 0.009 -0.25 -7.81 0.01 -0.272 -9.89 -12.519 -0.9932 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M01 compound treatment 0.277 0.0185 0.58 0.262 -0.0197 -0.72 -0.0967 -0.105 3120863 ChemDiv3_013993 CC(C)CCN(C1CCN(CC1)C(=O)C)C(=O)Nc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M02 compound treatment 0.226 -0.0325 -1.02 0.259 -0.0227 -0.83 -1.3032 -0.9946 3120864 ChemDiv3_013994 Cc1cccc(CN2C(=O)/C(=C\c3ccc(cc3)C(=O)NCc4cccnc4)/Sc5ccccc25)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M03 compound treatment 0.283 0.0245 0.77 0.21 -0.0717 -2.61 -1.3027 -0.4789 3039512 ChemDiv3_013995 COc1ccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M04 compound treatment 0.291 0.0325 1.02 0.274 -0.00767 -0.28 0.5222 0.4949 3120865 ChemDiv3_013996 COc1ccc(/C=C\2/Oc3ccccc3N(CC(=O)NC4CCCc5ccccc45)C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M05 compound treatment 0.204 -0.0545 -1.71 0.281 -6.67E-4 -0.02 -1.2239 -0.7171 3039514 ChemDiv3_013997 CCOc1ccc(NC(=O)N(CCN2CCOCC2)Cc3ccc4N(CC)CCCc4c3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M06 compound treatment 0.243 -0.0155 -0.49 0.269 -0.0127 -0.46 -0.6693 -0.9997 3120866 ChemDiv3_013998 CCOc1ccc(cc1)c2nc(CSCC(=O)NC3CCCC3)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M07 compound treatment 0.29 0.0315 0.99 0.282 3.33E-4 0.01 0.7061 0.7158 3120867 ChemDiv3_013999 COC(CN(C)C(=O)c1cn(C)c2ccc(cc2c1=O)S(=O)(=O)N3CCOCC3)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M08 compound treatment 0.233 -0.0255 -0.8 0.274 -0.00767 -0.28 -0.762 -0.9008 3039575 ChemDiv3_014000 O=C(N1CCCC1)c2ccc3S/C(=C\c4ccccc4)/C(=O)Nc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M09 compound treatment 0.204 -0.0545 -1.71 0.209 -0.0727 -2.65 -3.0777 -0.9775 3039577 ChemDiv3_014001 O=C(CC1Nc2ccccc2NC1=O)N3CCC4(CC3)OCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M10 compound treatment 0.256 -0.0025 -0.08 0.283 0.00133 0.05 -0.021 -0.2283 3039578 ChemDiv3_014002 CCOC(=O)c1ccc(NC(=O)c2c(NCc3ccc(C)o3)sc4CCCCc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M11 compound treatment 0.212 -0.0465 -1.46 0.246 -0.0357 -1.3 -1.9479 -0.9984 3039580 ChemDiv3_014003 Cc1ccccc1NC(=S)N(CCCN2CCCC2)Cc3cccn3Cc4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M12 compound treatment 0.249 -0.0095 -0.3 0.27 -0.0117 -0.42 -0.5107 -0.9848 3039581 ChemDiv3_014004 FC(F)(F)c1ccccc1CNC(=O)CC2CC3CCC2C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M13 compound treatment 0.266 0.0075 0.23 0.271 -0.0107 -0.39 -0.1086 -0.2392 3120868 ChemDiv3_014005 NC(=O)C1CCN(CC1)C(=O)c2ccc(/C=C\3/Oc4ccccc4N(Cc5ccccc5F)C3=O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M14 compound treatment 0.225 -0.0335 -1.05 0.298 0.0163 0.59 -0.3212 -0.2664 3039583 ChemDiv3_014006 Fc1ccccc1CCNC(=O)c2ccc3ccccc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M15 compound treatment 0.28 0.0215 0.67 0.203 -0.0787 -2.86 -1.5494 -0.5266 3039585 ChemDiv3_014007 CCc1ccccc1NC(=S)N2CCC(CC2)N(C)CCN3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M16 compound treatment 0.196 -0.0625 -1.96 0.283 0.00133 0.05 -1.3496 -0.6894 3120869 ChemDiv3_014008 COc1ccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M17 compound treatment 0.229 -0.0295 -0.92 0.2 -0.0817 -2.97 -2.7558 -0.885 3120870 ChemDiv3_014009 COc1cccc(/C=C\2/Sc3ccc(cc3NC2=O)C(=O)N4CC(C)CC(C)C4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M18 compound treatment 0.276 0.0175 0.55 0.278 -0.00367 -0.13 0.2931 0.5196 3039587 ChemDiv3_014010 Cc1ccc(cc1I)C(=O)NC2CCCCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M19 compound treatment 0.225 -0.0335 -1.05 0.285 0.00333 0.12 -0.6559 -0.6211 3120871 ChemDiv3_014011 CC(C)N(CCc1ccncc1)C(=S)NCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M20 compound treatment 0.281 0.0225 0.7 0.273 -0.00867 -0.32 0.2751 0.3563 3039589 ChemDiv3_014012 COc1ccc(C(=O)NCc2ccccc2)c(OC)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M21 compound treatment 0.283 0.0245 0.77 0.277 -0.00467 -0.17 0.4223 0.5375 3120872 ChemDiv3_014013 COc1ccc(cc1OC)C2CCCN2C(=O)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M22 compound treatment 0.219 -0.0395 -1.24 0.281 -6.67E-4 -0.02 -0.8918 -0.7208 3039591 ChemDiv3_014014 Cc1cc(NC(=O)CCCC(=O)c2ccccc2)n[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M23 mock treatment 0.261 0.0025 0.08 0.283 0.00133 0.05 0.0897 0.9736 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 M24 positive control 0.013 -0.246 -7.69 0.009 -0.273 -9.93 -12.4562 -0.992 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N01 compound treatment 0.259 5.0E-4 0.02 0.262 -0.0197 -0.72 -0.4953 -0.6915 3120873 ChemDiv3_014015 COc1ccc(cc1)N2CCN(CC2)C(=O)CCC(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N02 compound treatment 0.201 -0.0575 -1.8 0.235 -0.0467 -1.7 -2.4747 -0.9996 1672196 ChemDiv3_014016 COc1ccc(cc1)C(=O)NC(c2ccc(C)cc2)c3cc(Cl)c4cccnc4c3O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N03 compound treatment 0.295 0.0365 1.14 0.286 0.00433 0.16 0.9198 0.7972 1611897 ChemDiv3_014017 Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N04 compound treatment 0.249 -0.0095 -0.3 0.285 0.00333 0.12 -0.1245 -0.3876 1269317 ChemDiv3_014018 Oc1c(CC(=O)NCc2ccccc2Cl)c(=O)[nH]c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N05 compound treatment 0.231 -0.0275 -0.86 0.257 -0.0247 -0.9 -1.244 -0.9998 3039594 ChemDiv3_014019 Cc1cc(Br)ccc1NC(=O)c2ccccn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N06 compound treatment 0.249 -0.0095 -0.3 0.291 0.00933 0.34 0.03 0.0663 3120874 ChemDiv3_014020 CCn1c(=O)c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N07 compound treatment 0.238 -0.0205 -0.64 0.277 -0.00467 -0.17 -0.5741 -0.8645 1592049 ChemDiv3_014021 CCOC(=O)C1=C(C)N(C)C(=C(C1c2ccc(C)s2)C(=O)OCC)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N08 compound treatment 0.259 5.0E-4 0.02 0.278 -0.00367 -0.13 -0.0833 -0.6199 1473031 ChemDiv3_014022 CCn1c(=O)n(CC(=O)N2CC(C)CC(C)C2)c(=O)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N09 compound treatment 0.267 0.0085 0.27 0.281 -6.67E-4 -0.02 0.171 0.64 3039597 ChemDiv3_014023 Oc1c(C(=O)C2CCC2)c(=O)oc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N10 compound treatment 0.223 -0.0355 -1.11 0.3 0.0183 0.67 -0.314 -0.2422 1571851 ChemDiv3_014024 CC1CCN(CC1)c2nc(C)nc3sc(C(=O)N4CCN(CC4)c5ccc(F)cc5)c(C)c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N11 compound treatment 0.273 0.0145 0.45 0.275 -0.00667 -0.24 0.1494 0.2902 3039657 ChemDiv3_014025 NC(=O)CSc1nnc(c2cccnc2)n1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N12 compound treatment 0.282 0.0235 0.74 0.302 0.0203 0.74 1.0439 1.0 1449739 ChemDiv3_014026 CCN(CC)c1nc(C)nc2sc(C(=O)N3CCCCCC3)c(C)c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N13 compound treatment 0.256 -0.0025 -0.08 0.25 -0.0317 -1.15 -0.8707 -0.7534 1496672 ChemDiv3_014027 CCN(c1ccccc1)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccccc4)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N14 compound treatment 0.207 -0.0515 -1.61 0.262 -0.0197 -0.72 -1.6467 -0.9332 1664336 ChemDiv3_014028 COc1ccc(cc1)n2cnc3cc(ccc23)C(=O)NC4CCCCC4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N15 compound treatment 0.231 -0.0275 -0.86 0.282 3.33E-4 0.01 -0.6003 -0.6971 3039661 ChemDiv3_014029 CC1CCN(CC1)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccccc4Cl)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N16 compound treatment 0.273 0.0145 0.45 0.284 0.00233 0.08 0.3811 0.8251 1520077 ChemDiv3_014030 COC(CNC(=O)c1ccc2n(c(C)nc2c1)c3cc(Cl)ccc3OC)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N17 compound treatment 0.278 0.0195 0.61 0.267 -0.0147 -0.53 0.0542 0.0668 3039662 ChemDiv3_014031 CCC1=C(C(c2cc(OC)c(OC)cc2OC)n3ncnc3N1)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N18 compound treatment 0.287 0.0285 0.89 0.285 0.00333 0.12 0.7169 0.7959 1180590 ChemDiv3_014032 CCOc1ccc(cc1)n2c(SCC(=O)NCc3ccco3)nc4[nH]nc(C)c4c2=N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N19 compound treatment 0.204 -0.0545 -1.71 0.282 3.33E-4 0.01 -1.1982 -0.7021 3039664 ChemDiv3_014033 Cc1ccc(cc1C)C2CC(c3c(F)cccc3Cl)n4ncnc4N2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N20 compound treatment 0.295 0.0365 1.14 0.279 -0.00267 -0.1 0.7395 0.6447 1720516 ChemDiv3_014034 CC(=O)N1CCc2cc(Br)cc(c12)S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N21 compound treatment 0.111 -0.147 -4.62 0.186 -0.0957 -3.48 -5.7291 -0.9903 3120875 ChemDiv3_014035 COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C1c3cccc(Cl)c3)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N22 compound treatment 0.275 0.0165 0.52 0.273 -0.00867 -0.32 0.1422 0.2349 3039667 ChemDiv3_014036 Cc1n[nH]c(C)c1S(=O)(=O)N2CCc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N23 mock treatment 0.273 0.0145 0.45 0.288 0.00633 0.23 0.4841 0.9507 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 N24 positive control 0.012 -0.247 -7.72 0.01 -0.272 -9.89 -12.4526 -0.9925 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O01 compound treatment 0.192 -0.0665 -2.08 0.224 -0.0577 -2.1 -2.9572 -1.0 3120876 ChemDiv3_014037 Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)c3ccc(/C=C/4\Oc5ccccc5NC4=O)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O02 compound treatment 0.299 0.0405 1.27 0.278 -0.00367 -0.13 0.8024 0.6292 3039669 ChemDiv3_014038 Cc1cccc(/C=C\2/Oc3ccccc3N(CC(=O)N4CCC5(CC4)OCCO5)C2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O03 compound treatment 0.303 0.0445 1.39 0.292 0.0103 0.38 1.2514 0.867 3120877 ChemDiv3_014039 Fc1cccc(/C=C\2/Oc3ccccc3N(CC(=O)N4CCN(CC4)c5ncccn5)C2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O04 compound treatment 0.268 0.0095 0.3 0.248 -0.0337 -1.23 -0.6565 -0.5204 3120878 ChemDiv3_014040 Fc1ccc(CN2C(=O)/C(=C/c3ccccc3)/Sc4ccc(cc24)C(=O)N5CCCC5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O05 compound treatment 0.234 -0.0245 -0.77 0.24 -0.0417 -1.52 -1.6153 -0.9501 3039672 ChemDiv3_014041 FC(F)(F)c1cccc(Nc2cc(C(=O)NCc3cccnc3)c4ccccc4n2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O06 compound treatment 0.267 0.0085 0.27 0.3 0.0183 0.67 0.6602 0.9187 3120879 ChemDiv3_014042 CCOc1ccc(cc1)c2nc(CSCC(=O)N3CCOCC3)c(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O07 compound treatment 0.153 -0.106 -3.3 0.19 -0.0917 -3.34 -4.6961 -1.0 3039673 ChemDiv3_014043 COc1ccc(Nc2cc(C(=O)NCCC(C)C)c3ccccc3n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O08 compound treatment 0.219 -0.0395 -1.24 0.238 -0.0437 -1.59 -1.9989 -0.9923 3120880 ChemDiv3_014044 CC(C)CN(CC(C)C)C(=O)c1ccc2S/C(=C\c3ccccc3)/C(=O)Nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O09 compound treatment 0.243 -0.0155 -0.49 0.265 -0.0167 -0.61 -0.7723 -0.9939 3121069 ChemDiv3_014045 CC1CCCC(NC(=O)CC2Nc3ccccc3NC2=O)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O10 compound treatment 0.245 -0.0135 -0.42 0.281 -6.67E-4 -0.02 -0.3161 -0.7465 1418651 ChemDiv3_014046 COc1ccccc1NC(=O)c2c(NCc3cccs3)sc4CCCCCc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O11 compound treatment 0.285 0.0265 0.83 0.268 -0.0137 -0.5 0.2349 0.2428 3039738 ChemDiv3_014047 CN(C1CCCCC1)C2CCN(CC2)C(=S)Nc3cc(F)cc(F)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O12 compound treatment 0.273 0.0145 0.45 0.293 0.0113 0.41 0.6129 0.9989 3039740 ChemDiv3_014048 O=C(CC1CC2CCC1C2)NC3CCCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O13 compound treatment 0.254 -0.0045 -0.14 0.286 0.00433 0.16 0.0119 0.0564 3039741 ChemDiv3_014049 Fc1ccccc1CN2C(=O)/C(=C\c3ccc(cc3)C(=O)NC4CC4)/Oc5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O14 compound treatment 0.277 0.0185 0.58 0.279 -0.00267 -0.1 0.341 0.5805 3039743 ChemDiv3_014050 CCCNC(=O)c1ccc2ccccc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O15 compound treatment 0.26 0.0015 0.05 0.28 -0.00167 -0.06 -0.0097 -0.1264 3039744 ChemDiv3_014051 CCC(C)N(C)C1CCN(CC1)C(=S)Nc2cccc(Cl)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O16 compound treatment 0.262 0.0035 0.11 0.231 -0.0507 -1.84 -1.227 -0.6639 3039746 ChemDiv3_014052 CSc1ncccc1C(=O)NCc2ccccc2C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O17 compound treatment 0.218 -0.0405 -1.27 0.229 -0.0527 -1.92 -2.2528 -0.9798 3121070 ChemDiv3_014053 COc1ccccc1/C=C\2/Sc3ccc(cc3N(C)C2=O)C(=O)N4CCN(CC4)c5ncccn5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O18 compound treatment 0.246 -0.0125 -0.39 0.287 0.00533 0.19 -0.1395 -0.3192 3039748 ChemDiv3_014054 Cc1cc(NC(=O)Cc2cccc3ccccc23)n[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O19 compound treatment 0.281 0.0225 0.7 0.289 0.00733 0.27 0.687 0.9118 3121071 ChemDiv3_014055 CC(C)NC(=S)N(CCc1ccncc1)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O20 compound treatment 0.298 0.0395 1.24 0.277 -0.00467 -0.17 0.7545 0.6043 3121072 ChemDiv3_014056 COc1ccc(C(=O)NCCc2ccc(O)cc2)c(OC)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O21 compound treatment 0.279 0.0205 0.64 0.282 3.33E-4 0.01 0.4625 0.7203 3039751 ChemDiv3_014057 Cc1ccsc1/C=C/C(=O)NCC(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O22 compound treatment 0.286 0.0275 0.86 0.291 0.00933 0.34 0.8492 0.9173 3121073 ChemDiv3_014058 COc1ccc(cc1)N2CCN(CC2)C(=O)CCCC(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O23 mock treatment 0.274 0.0155 0.49 0.292 0.0103 0.38 0.6093 0.9921 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 O24 positive control 0.014 -0.245 -7.66 0.011 -0.271 -9.86 -12.3825 -0.9922 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P01 compound treatment 0.255 -0.0035 -0.11 0.273 -0.00867 -0.32 -0.3006 -0.9 1113275 ChemDiv3_014059 O=C(CCC(=O)c1ccccc1)NCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P02 compound treatment 0.285 0.0265 0.83 0.282 3.33E-4 0.01 0.5953 0.7174 1223469 ChemDiv3_014060 CCn1cnc2sc(C(=O)N(Cc3ccco3)Cc4ccc(cc4)N(C)C)c(C)c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P03 compound treatment 0.282 0.0235 0.74 0.265 -0.0167 -0.61 0.0912 0.0956 1132336 ChemDiv3_014061 COc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P04 compound treatment 0.292 0.0335 1.05 0.275 -0.00667 -0.24 0.5701 0.5295 1194685 ChemDiv3_014062 CCCn1c(=O)c(CC(=O)OCC)c(O)c2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P05 compound treatment 0.271 0.0125 0.39 0.291 0.00933 0.34 0.5171 0.9975 3039754 ChemDiv3_014063 FC(F)(F)c1cccc(CNC(=O)c2cccs2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P06 compound treatment 0.284 0.0255 0.8 0.286 0.00433 0.16 0.6762 0.8308 3121074 ChemDiv3_014064 CC(C)Cn1c(=O)c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P07 compound treatment 0.265 0.0065 0.2 0.286 0.00433 0.16 0.2555 0.9921 1400079 ChemDiv3_014065 CC(=O)Nc1c(OC(=O)C)ccc2c(C)cc(=O)oc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P08 compound treatment 0.279 0.0205 0.64 0.271 -0.0107 -0.39 0.1793 0.239 1718046 ChemDiv3_014066 Oc1cccc(NC(=O)CCn2c(=S)oc3ccccc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P09 compound treatment 0.274 0.0155 0.49 0.281 -6.67E-4 -0.02 0.326 0.6709 3039758 ChemDiv3_014067 COc1ccc2n(C)c3ccccc3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P10 compound treatment 0.236 -0.0225 -0.7 0.313 0.0313 1.14 0.3085 0.2301 1122184 ChemDiv3_014068 COc1cccc(NC(=O)CNC(=O)Cn2cnc3sc4CCCCc4c3c2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P11 compound treatment 0.285 0.0265 0.83 0.267 -0.0147 -0.53 0.2091 0.2119 3039818 ChemDiv3_014069 O=C(CSc1nnc(c2ccncc2)n1c3ccccc3)Nc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P12 compound treatment 0.281 0.0225 0.7 0.286 0.00433 0.16 0.6098 0.8445 1425898 ChemDiv3_014070 CCOC(=O)c1ccccc1NC(=O)c2sc3nc(C)nc(N(CC)CC)c3c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P13 compound treatment 0.24 -0.0185 -0.58 0.293 0.0113 0.41 -0.1178 -0.1657 1266683 ChemDiv3_014071 CCN(c1ccccc1)S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCOCC4)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P14 compound treatment 0.278 0.0195 0.61 0.294 0.0123 0.45 0.7493 0.9886 1619997 ChemDiv3_014072 COc1ccc(cc1)n2cnc3cc(ccc23)C(=O)NCC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P15 compound treatment 0.281 0.0225 0.7 0.268 -0.0137 -0.5 0.1463 0.1696 1580461 ChemDiv3_014073 COC(CNC(=O)c1c[nH]c2ccc(cc2c1=O)S(=O)(=O)N3CCC(C)CC3)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P16 compound treatment 0.275 0.0165 0.52 0.225 -0.0567 -2.06 -1.0936 -0.5142 3121075 ChemDiv3_014074 CC1CC(C)CN(C1)C(=O)Cn2cnc3sc(C(=O)N(C)Cc4ccccc4)c(C)c3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P17 compound treatment 0.287 0.0285 0.89 0.292 0.0103 0.38 0.8971 0.9263 3121076 ChemDiv3_014075 CN(C)C(=O)C1=C(C)Nc2nc3ccccc3n2C1c4ccc(Br)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P18 compound treatment 0.216 -0.0425 -1.33 0.268 -0.0137 -0.5 -1.2929 -0.91 1190662 ChemDiv3_014076 Cc1n[nH]c2nc(SCC(=O)NCCc3ccccc3)n(c4ccccc4Cl)c(=N)c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P19 compound treatment 0.285 0.0265 0.83 0.285 0.00333 0.12 0.6726 0.802 1542072 ChemDiv3_014077 CC1=C(C(C2=C(CCCC2=O)N1)c3cccs3)C(=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P20 compound treatment 0.301 0.0425 1.33 0.274 -0.00767 -0.28 0.7436 0.5469 3039823 ChemDiv3_014078 CSCCC1N2C(=S)NC(C)(C)CC2(C)N(N)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P21 compound treatment 0.262 0.0035 0.11 0.27 -0.0117 -0.42 -0.2229 -0.508 3121077 ChemDiv3_014079 CCOC(=O)C1=CN(C=C(C1c2ccccc2Br)C(=O)OCC)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P22 compound treatment 0.264 0.0055 0.17 0.265 -0.0167 -0.61 -0.3073 -0.4872 3039825 ChemDiv3_014080 CC(=O)Nc1nc(cs1)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P23 mock treatment 0.272 0.0135 0.42 0.28 -0.00167 -0.06 0.256 0.5995 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2040 P24 positive control 0.018 -0.24 -7.53 0.008 -0.274 -9.96 -12.3712 -0.9905 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A01 compound treatment 0.232 -0.0203 -0.64 0.268 0.0137 0.5 -0.0979 -0.1212 3121078 ChemDiv3_014081 CCOc1ccc2nc(sc2c1)C(=O)N3CCCC(C)C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A02 compound treatment 0.231 -0.0213 -0.67 0.2 -0.0543 -1.98 -1.8708 -0.896 1329091 ChemDiv3_014082 COc1ccc(cc1)C2=NC(NC(C2)c3ccccc3O)c4ccccc4OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A03 compound treatment 0.24 -0.0123 -0.39 0.272 0.0177 0.64 0.1822 0.243 3039828 ChemDiv3_014083 CCOC(=O)c1cc(c2ccccc2)n(CC(=O)N3CCN(CC3)c4cc(Cl)ccc4C)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A04 compound treatment 0.233 -0.0193 -0.6 0.257 0.00267 0.1 -0.359 -0.5861 1633854 ChemDiv3_014084 CCOc1ccc(cc1)N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A05 compound treatment 0.284 0.0317 0.99 0.26 0.00567 0.21 0.8475 0.8363 3121079 ChemDiv3_014085 CCOC(=O)c1cc(c2ccccc2)n(c1C)c3cccc(c3)C(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A06 compound treatment 0.267 0.0147 0.46 0.269 0.0147 0.53 0.7028 0.9972 1351188 ChemDiv3_014086 COC(CNC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A07 compound treatment 0.251 -0.00131 -0.04 0.266 0.0117 0.42 0.2713 0.6357 3121080 ChemDiv3_014087 Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N3CCC(CC3)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A08 compound treatment 0.279 0.0267 0.84 0.269 0.0147 0.53 0.9685 0.9766 3039830 ChemDiv3_014088 Brc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A09 compound treatment 0.26 0.00769 0.24 0.272 0.0177 0.64 0.6251 0.9101 3121081 ChemDiv3_014089 CN(CC(=O)N1CCc2ccccc12)S(=O)(=O)c3c(C)noc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A10 compound treatment 0.278 0.0257 0.8 0.27 0.0157 0.57 0.9721 0.9858 3039832 ChemDiv3_014090 CC(C)OC(=O)CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A11 compound treatment 0.248 -0.00431 -0.14 0.244 -0.0103 -0.38 -0.3615 -0.9044 1112897 ChemDiv3_014091 Cc1ccc(cc1)c2cc3ccccn3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A12 compound treatment 0.241 -0.0113 -0.35 0.247 -0.00733 -0.27 -0.4393 -0.9903 3121082 ChemDiv3_014092 CC(NC(=O)CCn1c(=S)oc2ccccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A13 compound treatment 0.277 0.0247 0.77 0.262 0.00767 0.28 0.744 0.9052 3039835 ChemDiv3_014093 CC1CCC(CC1)NC(=O)c2ccc(NC(=O)c3ccc(=O)[nH]c3)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A14 compound treatment 0.258 0.00569 0.18 0.266 0.0117 0.42 0.4263 0.9255 3039892 ChemDiv3_014094 Brc1ccc(cc1)S(=O)(=O)CCC(=O)N2CCCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A15 compound treatment 0.252 -3.12E-4 -0.01 0.247 -0.00733 -0.27 -0.1957 -0.7325 3039893 ChemDiv3_014095 CN(C)/C=C/c1onc(C)c1S(=O)(=O)N(C)CCc2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A16 compound treatment 0.246 -0.00631 -0.2 0.242 -0.0123 -0.45 -0.4573 -0.9321 1322055 ChemDiv3_014096 Nc1ccc(cc1)N2CCNCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A17 compound treatment 0.257 0.00469 0.15 0.259 0.00467 0.17 0.2239 0.9973 3039895 ChemDiv3_014097 CC(C)NS(=O)(=O)c1c(C)noc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A18 compound treatment 0.228 -0.0243 -0.76 0.223 -0.0313 -1.14 -1.3451 -0.9807 1643280 ChemDiv3_014098 Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A19 compound treatment 0.268 0.0157 0.49 0.275 0.0207 0.75 0.8795 0.9786 3039897 ChemDiv3_014099 CNC(=O)C1CCN(CC1)S(=O)(=O)c2c(C)noc2/C=C/N(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A20 compound treatment 0.267 0.0147 0.46 0.268 0.0137 0.5 0.6771 0.9992 1143154 ChemDiv3_014100 OC(=O)c1ccc2C(=O)N(CCC3=CCCCC3)C(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A21 compound treatment 0.245 -0.00731 -0.23 0.234 -0.0203 -0.74 -0.6854 -0.8845 3039899 ChemDiv3_014101 COc1ccccc1CC(=O)Nc2ccc(cc2)c3noc(COc4ccc(Cl)c(C)c4)n3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A22 compound treatment 0.258 0.00569 0.18 0.264 0.00967 0.35 0.3748 0.9502 3039901 ChemDiv3_014102 Cc1ccc(cc1)c2c(oc(=O)c3ccccc23)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A23 mock treatment 0.261 0.00869 0.27 0.252 -0.00233 -0.08 0.1323 0.4642 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 A24 positive control 0.003 -0.249 -7.81 -0.001 -0.255 -9.3 -12.0943 -0.9962 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B01 compound treatment 0.243 -0.00931 -0.29 0.269 0.0147 0.53 0.1714 0.2817 3121083 ChemDiv3_014103 COc1ccc(cc1)c2n[nH]cc2C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B02 compound treatment 0.263 0.0107 0.33 0.243 -0.0113 -0.41 -0.0552 -0.1038 3121084 ChemDiv3_014104 CC(C)C1=NC(NN1c2ccccc2)(C(F)(F)F)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B03 compound treatment 0.267 0.0147 0.46 0.265 0.0107 0.39 0.5998 0.9965 1037837 ChemDiv3_014105 Nc1ccc(OCc2ccccc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B04 compound treatment 0.251 -0.00131 -0.04 0.262 0.00767 0.28 0.1683 0.5966 3121085 ChemDiv3_014106 CC(N1C(=O)NC(C2=C1CC(C)(C)CC2=O)(C(F)(F)F)C(F)(F)F)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B05 compound treatment 0.278 0.0257 0.8 0.256 0.00167 0.06 0.6117 0.7583 3039905 ChemDiv3_014107 OC(=O)Cc1ccc(NCc2ccc(Br)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B06 compound treatment 0.258 0.00569 0.18 0.262 0.00767 0.28 0.3233 0.9764 3039906 ChemDiv3_014108 O=c1[nH]c(=O)c2[nH]cnc2n1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B07 compound treatment 0.268 0.0157 0.49 0.258 0.00367 0.13 0.4418 0.8678 3121086 ChemDiv3_014109 OC(=O)CCSCc1ccccc1F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B08 compound treatment 0.262 0.00969 0.3 0.268 0.0137 0.5 0.5664 0.9718 3121087 ChemDiv3_014110 Nc1cc(=O)n2C(CS(=O)(=O)c3ccccc3)CSc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B09 compound treatment 0.259 0.00669 0.21 0.264 0.00967 0.35 0.397 0.9692 3039909 ChemDiv3_014111 CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B10 compound treatment 0.269 0.0167 0.52 0.263 0.00867 0.32 0.5926 0.9708 3121088 ChemDiv3_014112 CCCc1cc(=O)c2c(=O)n([nH]c2[nH]1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B11 compound treatment 0.249 -0.00331 -0.1 0.256 0.00167 0.06 -0.0304 -0.2533 1619398 ChemDiv3_014113 COc1ccccc1n2c(C)nc3cc(ccc23)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B12 compound treatment 0.251 -0.00131 -0.04 0.278 0.0237 0.86 0.5803 0.6726 3121089 ChemDiv3_014114 NC1=NC(N2C(=N1)Sc3ccccc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B13 compound treatment 0.271 0.0187 0.59 0.246 -0.00833 -0.3 0.1992 0.3022 3039912 ChemDiv3_014115 CCn1c2ccccc2c3nn(C)c(=N)nc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B14 compound treatment 0.202 -0.0503 -1.58 0.208 -0.0463 -1.69 -2.307 -0.9994 3121090 ChemDiv3_014116 C=CCNc1nc2c([nH]c3ccccc23)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B15 compound treatment 0.262 0.00969 0.3 0.249 -0.00533 -0.19 0.0772 0.2143 3039968 ChemDiv3_014117 CN(Cc1ccccc1)S(=O)(=O)c2ccc3n(C)c(=O)n(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B16 compound treatment 0.268 0.0157 0.49 0.256 0.00167 0.06 0.3903 0.7885 3039970 ChemDiv3_014118 NC1=C(C#N)C(c2ccncc2)c3c(O)ncnc3O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B17 compound treatment 0.261 0.00869 0.27 0.253 -0.00133 -0.05 0.158 0.5719 3039971 ChemDiv3_014119 OC(=O)c1ccc(cc1)C2NC(=O)C(=C(SCc3ccccc3)S2)C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B18 compound treatment 0.262 0.00969 0.3 0.258 0.00367 0.13 0.3089 0.932 3039972 ChemDiv3_014120 COC(=O)c1ccc2c(=O)n3nc(N)sc3nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B19 compound treatment 0.213 -0.0393 -1.23 0.222 -0.0323 -1.18 -1.7029 -0.9998 3039974 ChemDiv3_014121 O=c1[nH]c(CSc2nc3ccccc3o2)nc4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B20 compound treatment 0.259 0.00669 0.21 0.253 -0.00133 -0.05 0.1137 0.5291 3039976 ChemDiv3_014122 CCCCN1COc2ccc3c(C)cc(=O)oc3c2C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B21 compound treatment 0.261 0.00869 0.27 0.239 -0.0153 -0.56 -0.2024 -0.3259 3039977 ChemDiv3_014123 CC1CC(=O)C2=C(C1)Nc3nc4ccccc4n3C2c5cccs5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B22 compound treatment 0.23 -0.0223 -0.7 0.235 -0.0193 -0.7 -0.9918 -1.0 3039979 ChemDiv3_014124 NC1=NC(N(CCc2ccc(F)cc2)C(=N1)N)c3cccc(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B23 mock treatment 0.262 0.00969 0.3 0.251 -0.00333 -0.12 0.1287 0.3938 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 B24 positive control 0.0 -0.252 -7.9 -0.002 -0.256 -9.33 -12.1865 -0.9966 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C01 compound treatment 0.258 0.00569 0.18 0.277 0.0227 0.83 0.7095 0.8403 3121091 ChemDiv3_014125 CC(C)c1ccc(cc1)n2cccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C02 compound treatment 0.156 -0.0963 -3.02 0.15 -0.104 -3.8 -4.8188 -0.9935 1717842 ChemDiv3_014126 CCOc1ccc(cc1)C2=NC(NC(C2)c3ccccc3O)c4ccc(OC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C03 compound treatment 0.256 0.00369 0.12 0.256 0.00167 0.06 0.1246 0.9549 3039981 ChemDiv3_014127 CCOC(=O)c1cc(c2ccccc2)n(CC(=O)N3CCc4ccccc34)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C04 compound treatment 0.257 0.00469 0.15 0.257 0.00267 0.1 0.1724 0.9799 1387961 ChemDiv3_014128 COC(CNC(=O)c1c[nH]c2ccc(cc2c1=O)S(=O)(=O)N(C)c3ccc(cc3)C(C)C)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C05 compound treatment 0.285 0.0327 1.02 0.263 0.00867 0.32 0.9469 0.884 3121277 ChemDiv3_014129 O=C(NC1CCCC1)C2CCCN(C2)S(=O)(=O)c3cccc4cccnc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C06 compound treatment 0.274 0.0217 0.68 0.271 0.0167 0.61 0.9093 0.9984 1469378 ChemDiv3_014130 COc1ccc(cc1)S(=O)(=O)NC(CC(=O)N2CCC3(CC2)OCCO3)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C07 compound treatment 0.254 0.00169 0.05 0.25 -0.00433 -0.16 -0.0742 -0.446 3121278 ChemDiv3_014131 O=C1Cc2cc(ccc2N1)S(=O)(=O)NCc3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C08 compound treatment 0.255 0.00269 0.08 0.273 0.0187 0.68 0.5401 0.7886 3039984 ChemDiv3_014132 CCOc1ccccc1NC(=O)CCN2CCN(CC2)S(=O)(=O)c3ccc(Br)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C09 compound treatment 0.267 0.0147 0.46 0.282 0.0277 1.01 1.0375 0.9369 1032549 ChemDiv3_014133 CCOC(=O)C1CCCCN1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C10 compound treatment 0.281 0.0287 0.9 0.277 0.0227 0.83 1.2188 0.9991 1171382 ChemDiv3_014134 CC(C)c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C11 compound treatment 0.257 0.00469 0.15 0.272 0.0177 0.64 0.5587 0.8467 3039986 ChemDiv3_014135 Cc1nc2ccc(cc2s1)S(=O)(=O)NCC(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C12 compound treatment 0.242 -0.0103 -0.32 0.262 0.00767 0.28 -0.0309 -0.0725 1318029 ChemDiv3_014136 O=C(CN1C(=O)C2C3CC(C=C3)C2C1=O)N4CCC(=CC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C13 compound treatment 0.285 0.0327 1.02 0.258 0.00367 0.13 0.8182 0.7926 3121279 ChemDiv3_014137 CCOC(=O)c1cc(c2ccc(F)cc2)n(CC(=O)N3CCc4ccccc4C3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C14 compound treatment 0.25 -0.00231 -0.07 0.261 0.00667 0.24 0.1204 0.4755 3039989 ChemDiv3_014138 Brc1ccc(cc1)S(=O)(=O)CCC(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C15 compound treatment 0.262 0.00969 0.3 0.248 -0.00633 -0.23 0.0514 0.135 3121280 ChemDiv3_014139 CC(C)c1ccc(cc1)N(C)S(=O)(=O)c2c(C)noc2/C=C/N(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C16 compound treatment 0.275 0.0227 0.71 0.268 0.0137 0.5 0.8542 0.9848 1627807 ChemDiv3_014140 OC(=O)c1ccc2ncccc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C17 compound treatment 0.258 0.00569 0.18 0.263 0.00867 0.32 0.3491 0.9633 3121281 ChemDiv3_014141 O=C(Cn1cnc(c1)S(=O)(=O)N2CCCC2)NC3CCN(Cc4ccccc4)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C18 compound treatment 0.279 0.0267 0.84 0.274 0.0197 0.72 1.0973 0.997 3038771 ChemDiv3_014142 Cc1cc(nn1CC(=O)O)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C19 compound treatment 0.265 0.0127 0.4 0.279 0.0247 0.9 0.916 0.9327 3038773 ChemDiv3_014143 Cn1c(=O)c(=O)n(C)c2cc(ccc12)S(=O)(=O)N3CCSc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C20 compound treatment 0.258 0.00569 0.18 0.252 -0.00233 -0.08 0.0659 0.3338 1727323 ChemDiv3_014144 O=C(Nc1ccccc1)c2ccc3C(=O)N(CCC4=CCCCC4)C(=O)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C21 compound treatment 0.259 0.00669 0.21 0.238 -0.0163 -0.59 -0.2725 -0.4321 3038774 ChemDiv3_014145 CCOC(=O)C1C(/C=C/c2ccccc2)C(C(=O)OCC)C(C)(O)CC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C22 compound treatment 0.261 0.00869 0.27 0.267 0.0127 0.46 0.5185 0.9683 3038776 ChemDiv3_014146 CC1CCc2[nH]nc(C(=O)O)c2C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C23 mock treatment 0.266 0.0137 0.43 0.255 6.67E-4 0.02 0.3202 0.746 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 C24 positive control 0.001 -0.251 -7.87 -0.001 -0.255 -9.3 -12.1386 -0.9966 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D01 compound treatment 0.264 0.0117 0.37 0.282 0.0277 1.01 0.9711 0.9061 3038777 ChemDiv3_014147 CCOC(=O)c1cc(c2ccccc2)n(CCC(=O)O)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D02 compound treatment 0.257 0.00469 0.15 0.241 -0.0133 -0.49 -0.2395 -0.4722 3038779 ChemDiv3_014148 CC1=NN(C(=O)C21C3CC(C=C3)C2(C(F)(F)F)C(F)(F)F)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D03 compound treatment 0.266 0.0137 0.43 0.271 0.0167 0.61 0.7322 0.9855 1041548 ChemDiv3_014149 CC(C)(C)c1cc(O)cc(c1)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D04 compound treatment 0.249 -0.00331 -0.1 0.257 0.00267 0.1 -0.0047 -0.033 3038781 ChemDiv3_014150 C(Nc1nc[n+]2CCn3cnc1c32)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D05 compound treatment 0.274 0.0217 0.68 0.256 0.00167 0.06 0.5231 0.7672 3121282 ChemDiv3_014151 OC(=O)c1ccccc1NCc2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D06 compound treatment 0.242 -0.0103 -0.32 0.267 0.0127 0.46 0.0978 0.1737 3121283 ChemDiv3_014152 C=CCn1cnc2c(NCc3ccccc3)ncnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D07 compound treatment 0.269 0.0167 0.52 0.264 0.00967 0.35 0.6184 0.9815 3038783 ChemDiv3_014153 COc1ccc(CN2CC(CC2=O)C(=O)O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D08 compound treatment 0.263 0.0107 0.33 0.216 -0.0383 -1.4 -0.7503 -0.5227 3121284 ChemDiv3_014154 Nc1ccccc1SC2=CS(=O)(=O)c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D09 compound treatment 0.259 0.00669 0.21 0.27 0.0157 0.57 0.5514 0.9075 3038785 ChemDiv3_014155 CC(C)CN(CC(C)C)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D10 compound treatment 0.257 0.00469 0.15 0.251 -0.00333 -0.12 0.018 0.0943 3121285 ChemDiv3_014156 COc1ccc(cc1)c2nc(C=C3C(=O)c4ccccc4C3=O)c5ccccn25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D11 compound treatment 0.213 -0.0393 -1.23 0.216 -0.0383 -1.4 -1.8574 -0.998 3038787 ChemDiv3_014157 COc1ccc2[nH]c(=O)c(cc2c1)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D12 compound treatment 0.221 -0.0313 -0.98 0.232 -0.0223 -0.81 -1.2683 -0.9957 3121286 ChemDiv3_014158 Cc1[nH]c2ccccc2c1C3(O)C(=O)N(Cc4ccc(C)cc4)c5ccc(Br)cc53 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D13 compound treatment 0.24 -0.0123 -0.39 0.209 -0.0453 -1.65 -1.4398 -0.8494 3038789 ChemDiv3_014159 Cc1nc(N)c(C#N)c(c2ccc(Br)s2)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D14 compound treatment 0.239 -0.0133 -0.42 0.223 -0.0313 -1.14 -1.1015 -0.9068 3121287 ChemDiv3_014160 CC(=O)n1c2sc(N3CCOCC3)c(c4ccccc4)c2c5ccccc15 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D15 compound treatment 0.254 0.00169 0.05 0.249 -0.00533 -0.19 -0.1 -0.4966 3121288 ChemDiv3_014161 CC1CCc2c(C1)sc3ncnc(SCC(=O)Nc4nsc(n4)c5ccccc5C)c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D16 compound treatment 0.269 0.0167 0.52 0.26 0.00567 0.21 0.5154 0.9174 3038791 ChemDiv3_014162 COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D17 compound treatment 0.255 0.00269 0.08 0.256 0.00167 0.06 0.1024 0.9871 3038792 ChemDiv3_014163 CC(C)(C)N1CC(CC1=O)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D18 compound treatment 0.258 0.00569 0.18 0.256 0.00167 0.06 0.1688 0.8974 3121289 ChemDiv3_014164 OC(=O)CCc1nn2c(=O)c3ccccc3nc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D19 compound treatment 0.256 0.00369 0.12 0.27 0.0157 0.57 0.485 0.8333 3038794 ChemDiv3_014165 COc1ccc2CCc3sc(C)nc3-c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D20 compound treatment 0.266 0.0137 0.43 0.259 0.00467 0.17 0.4232 0.9179 3121290 ChemDiv3_014166 Cc1ccc(cc1)c2n[nH]c3nc(cc(c4cccc5ccccc45)c23)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D21 compound treatment 0.26 0.00769 0.24 0.151 -0.103 -3.76 -2.4903 -0.6605 3038796 ChemDiv3_014167 CC1=NC(N=C(O1)N2CCCCC2)(C(F)(F)F)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D22 compound treatment 0.267 0.0147 0.46 0.239 -0.0153 -0.56 -0.0696 -0.0962 3121291 ChemDiv3_014168 Nc1cnn(c2ccccc2)c(=O)c1N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D23 mock treatment 0.257 0.00469 0.15 0.247 -0.00733 -0.27 -0.085 -0.279 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 D24 positive control 0.002 -0.25 -7.84 -0.002 -0.256 -9.33 -12.1422 -0.9962 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E01 compound treatment 0.246 -0.00631 -0.2 0.274 0.0197 0.72 0.3666 0.4935 3121292 ChemDiv3_014169 CC1Cc2ccccc2N1C(=O)CSCC(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E02 compound treatment 0.241 -0.0113 -0.35 0.229 -0.0253 -0.92 -0.9027 -0.9136 3038858 ChemDiv3_014170 Oc1ccccc1C2CC(=NC(N2)c3ccc(Br)cc3)c4cccc(Br)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E03 compound treatment 0.273 0.0207 0.65 0.268 0.0137 0.5 0.8099 0.9915 3038859 ChemDiv3_014171 CCOC(=O)c1cc(c2ccccc2)n(CC(=O)N3CCCCCC3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E04 compound treatment 0.252 -3.12E-4 -0.01 0.265 0.0107 0.39 0.2677 0.6891 3038861 ChemDiv3_014172 CCCNC(=O)Cn1cnc2sc(C(=O)NCCCN3CCOCC3)c(C)c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E05 compound treatment 0.276 0.0237 0.74 0.264 0.00967 0.35 0.7734 0.942 3038862 ChemDiv3_014173 Cn1c(=O)c(=O)n(C)c2cc(ccc12)S(=O)(=O)N3CCCC3C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E06 compound treatment 0.263 0.0107 0.33 0.245 -0.00933 -0.34 -0.0037 -0.0077 1313876 ChemDiv3_014174 COc1ccc(cc1)C(CC(=O)NC2CCCC2)NS(=O)(=O)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E07 compound treatment 0.26 0.00769 0.24 0.136 -0.118 -4.31 -2.8765 -0.6666 3038865 ChemDiv3_014175 O=C1Cc2cc(ccc2N1)S(=O)(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E08 compound treatment 0.252 -3.12E-4 -0.01 0.258 0.00367 0.13 0.0875 0.6535 3121293 ChemDiv3_014176 COc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)/C=C/c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E09 compound treatment 0.232 -0.0203 -0.64 0.273 0.0187 0.68 0.0308 0.0331 3038867 ChemDiv3_014177 CN(CC(=O)NC1CCCC1)S(=O)(=O)c2ccc3nc(C)sc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E10 compound treatment 0.25 -0.00231 -0.07 0.27 0.0157 0.57 0.3522 0.6124 3121294 ChemDiv3_014178 COc1ccc(cc1)C(=O)N2CCN(CC2)S(=O)(=O)c3cc(Cl)ccc3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E11 compound treatment 0.246 -0.00631 -0.2 0.189 -0.0653 -2.38 -1.8219 -0.7632 3038869 ChemDiv3_014179 Cn1cnc(c1)S(=O)(=O)NCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E12 compound treatment 0.252 -3.12E-4 -0.01 0.271 0.0167 0.61 0.4222 0.6956 1381314 ChemDiv3_014180 Cc1cccc(NC(=O)CN2C(=O)C3C4CC(C=C4)C3C2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E13 compound treatment 0.288 0.0357 1.12 0.254 -3.33E-4 -0.01 0.7816 0.6994 3121295 ChemDiv3_014181 CCOC(=O)c1cc(c2ccc(F)cc2)n(CC(=O)NC3CCCC(C)C3C)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E14 compound treatment 0.251 -0.00131 -0.04 0.261 0.00667 0.24 0.1426 0.5791 3038872 ChemDiv3_014182 COc1ccc(cc1)S(=O)(=O)CCC(=O)Nc2ccc(OC(F)(F)F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E15 compound treatment 0.253 6.88E-4 0.02 0.234 -0.0203 -0.74 -0.5083 -0.6863 3121296 ChemDiv3_014183 Cc1noc(/C=C/N2CCOCC2)c1S(=O)(=O)N3CCN(CC3)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E16 compound treatment 0.261 0.00869 0.27 0.255 6.67E-4 0.02 0.2095 0.7672 3038873 ChemDiv3_014184 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(Br)cc2C(NCC(=O)O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E17 compound treatment 0.254 0.00169 0.05 0.257 0.00267 0.1 0.106 0.9591 3121297 ChemDiv3_014185 CN(CC(=O)NCc1ccccc1)S(=O)(=O)c2ccc3N(C)C(=O)C(C)(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E18 compound treatment 0.256 0.00369 0.12 0.249 -0.00533 -0.19 -0.0557 -0.2464 1043920 ChemDiv3_014186 NC(=O)C1(CCN(Cc2ccccc2)CC1)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E19 compound treatment 0.234 -0.0183 -0.57 0.212 -0.0423 -1.54 -1.4954 -0.9093 3038876 ChemDiv3_014187 Cc1cc(C)cc(NS(=O)(=O)c2ccc3N(CCOc3c2)C(=O)c4ccco4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E20 compound treatment 0.197 -0.0553 -1.73 0.106 -0.148 -5.4 -5.0438 -0.8893 1431633 ChemDiv3_014188 COc1ccc(cc1)N2CCN(CC2)c3ccc(NC(=O)c4ccc(OC)cc4)cc3C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E21 compound treatment 0.215 -0.0373 -1.17 0.205 -0.0493 -1.8 -2.0964 -0.9783 1147292 ChemDiv3_014189 COc1ccccc1CNC(=O)c2sc3ncnc(N4CCN(CC4)c5ccccc5F)c3c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E22 compound treatment 0.265 0.0127 0.4 0.273 0.0187 0.68 0.7615 0.9673 3038879 ChemDiv3_014190 CC(CN1CCCCC1)C(=O)NN 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E23 mock treatment 0.263 0.0107 0.33 0.25 -0.00433 -0.16 0.1251 0.338 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 E24 positive control -0.002 -0.254 -7.96 0.0 -0.254 -9.26 -12.1793 -0.9972 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F01 compound treatment 0.243 -0.00931 -0.29 0.272 0.0177 0.64 0.2487 0.3521 3038881 ChemDiv3_014191 Cc1c(cc(c2ccccc2)n1Cc3ccccc3)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F02 compound treatment 0.269 0.0167 0.52 0.256 0.00167 0.06 0.4124 0.784 3038929 ChemDiv3_014192 FC(F)(F)C1(N=C(N2C=CC=CC2=N1)c3ccccc3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F03 compound treatment 0.271 0.0187 0.59 0.274 0.0197 0.72 0.9201 0.995 1013222 ChemDiv3_014193 CCN(CC)c1ccc(cc1)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F04 compound treatment 0.247 -0.00531 -0.17 0.262 0.00767 0.28 0.0798 0.2455 3121473 ChemDiv3_014194 Nc1ncnc2n(CCNCc3ccccc3)cnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F05 compound treatment 0.283 0.0307 0.96 0.201 -0.0533 -1.94 -0.6937 -0.3202 3038931 ChemDiv3_014195 OC(=O)c1ccc2n(cnc2c1)C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F06 compound treatment 0.263 0.0107 0.33 0.28 0.0257 0.93 0.8975 0.9041 3121474 ChemDiv3_014196 COc1ccc(cc1OC)C(=O)OCC2CC(=NO2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F07 compound treatment 0.198 -0.0543 -1.7 0.262 0.00767 0.28 -1.0052 -0.5832 3038933 ChemDiv3_014197 NNC(=O)c1ccc(CN2CCCCC2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F08 compound treatment 0.263 0.0107 0.33 0.275 0.0207 0.75 0.7687 0.9334 3038995 ChemDiv3_014198 Cc1ccc(C(=O)O)c2C3C=CCC3[C@H](Nc12)c4ccccc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F09 compound treatment 0.257 0.00469 0.15 0.27 0.0157 0.57 0.5072 0.861 3038997 ChemDiv3_014199 Cc1c(oc2ccc(cc12)S(=O)(=O)N3CCCC3)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F10 compound treatment 0.256 0.00369 0.12 0.202 -0.0523 -1.91 -1.2658 -0.663 3038998 ChemDiv3_014200 C(N1CN(Cc2ccccc2)c3nc4ccccc4n3C1)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F11 compound treatment 0.248 -0.00431 -0.14 0.259 0.00467 0.17 0.0247 0.1136 1739322 ChemDiv3_014201 CC(C)(C)c1cc(CCC(=O)NN)cc(c1O)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F12 compound treatment 0.219 -0.0333 -1.04 0.229 -0.0253 -0.92 -1.3899 -0.9981 3039000 ChemDiv3_014202 CC(C)(C)NC1C=C(Sc2nc(cn12)c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F13 compound treatment 0.225 -0.0273 -0.86 0.236 -0.0183 -0.67 -1.0768 -0.9925 3039002 ChemDiv3_014203 Nc1nc2CCCCc2c(c3ccc(Br)s3)c1C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F14 compound treatment 0.204 -0.0483 -1.51 0.267 0.0127 0.46 -0.7436 -0.4702 1598994 ChemDiv3_014204 CC(=O)n1c2sc(N3CCCCC3)c(C#N)c2c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F15 compound treatment 0.255 0.00269 0.08 0.252 -0.00233 -0.08 -6.0E-4 -0.0048 3039004 ChemDiv3_014205 CCOc1ccc2nc(SCC(=O)N3CCN(C3)C(=O)c4ccc(C)cc4)sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F16 compound treatment 0.261 0.00869 0.27 0.245 -0.00933 -0.34 -0.0479 -0.1101 3121475 ChemDiv3_014206 CCNc1nc2[nH]c(=O)c3C(C(=C(N)Oc3c2s1)C#N)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F17 compound treatment 0.248 -0.00431 -0.14 0.252 -0.00233 -0.08 -0.1556 -0.9751 3039006 ChemDiv3_014207 C(Sc1nn2cnnc2s1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F18 compound treatment 0.202 -0.0503 -1.58 0.208 -0.0463 -1.69 -2.307 -0.9994 3039007 ChemDiv3_014208 Nn1c(=O)c2ccc(cc2[nH]c1=S)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F19 compound treatment 0.201 -0.0513 -1.61 0.278 0.0237 0.86 -0.5268 -0.2889 3121476 ChemDiv3_014209 COc1ccc(cc1)c2cc(n3nc(N)nc3n2)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F20 compound treatment 0.248 -0.00431 -0.14 0.246 -0.00833 -0.3 -0.31 -0.9335 3121477 ChemDiv3_014210 CC1=C(C(c2ccccc2)n3ncc(C(=O)Nc4ccccc4)c3N1)C(=O)Nc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F21 compound treatment 0.256 0.00369 0.12 0.237 -0.0173 -0.63 -0.3646 -0.5683 3039010 ChemDiv3_014211 Cc1nn(c2OC(=NC(c12)(C(F)(F)F)C(F)(F)F)N3CCOCC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F22 compound treatment 0.27 0.0177 0.55 0.267 0.0127 0.46 0.7178 0.9959 3121478 ChemDiv3_014212 COc1ccc(Cl)cc1S(=O)(=O)Nc2ccc3C(=O)OCc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F23 mock treatment 0.26 0.00769 0.24 0.255 6.67E-4 0.02 0.1874 0.7745 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 F24 positive control -0.001 -0.253 -7.93 -0.001 -0.255 -9.3 -12.1829 -0.9969 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G01 compound treatment 0.241 -0.0113 -0.35 0.263 0.00867 0.32 -0.0273 -0.0576 3039012 ChemDiv3_014213 O=C(Cc1ccc(cc1)n2cccc2)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G02 compound treatment 0.247 -0.00531 -0.17 0.23 -0.0243 -0.89 -0.7441 -0.8254 1714096 ChemDiv3_014214 COc1cccc(c1)C2=NC(C)(C)NC(C2)c3ccccc3O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G03 compound treatment 0.25 -0.00231 -0.07 0.236 -0.0183 -0.67 -0.5232 -0.7792 3121479 ChemDiv3_014215 CCOC(=O)c1cc(c2ccccc2)n(CC(=O)Nc3nc4ccc(Cl)cc4s3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G04 compound treatment 0.231 -0.0213 -0.67 0.093 -0.161 -5.87 -4.6257 -0.7824 1714352 ChemDiv3_014216 CCCNC(=O)Cn1cnc2sc(C(=O)N3CCC(Cc4ccccc4)CC3)c(C)c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G05 compound treatment 0.272 0.0197 0.62 0.272 0.0177 0.64 0.8908 0.9998 3121480 ChemDiv3_014217 CCOC(=O)c1cc(c2ccccc2)n(CCC(=O)N3CCCCCC3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G06 compound treatment 0.174 -0.0783 -2.45 0.275 0.0207 0.75 -1.2019 -0.4686 1220187 ChemDiv3_014218 COc1ccc(cc1)S(=O)(=O)NC(CC(=O)N2CCCCC2)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G07 compound treatment 0.27 0.0177 0.55 0.276 0.0217 0.79 0.9495 0.985 3038882 ChemDiv3_014219 CN(C)/C=C/c1onc(C)c1S(=O)(=O)N(C)Cc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G08 compound treatment 0.25 -0.00231 -0.07 0.254 -3.33E-4 -0.01 -0.0598 -0.8143 1710074 ChemDiv3_014220 Cc1ccccc1CN2CCN(CC2)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G09 compound treatment 0.271 0.0187 0.59 0.272 0.0177 0.64 0.8686 0.9989 3038935 ChemDiv3_014221 CN(C)/C=C/c1onc(C)c1S(=O)(=O)NC2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G10 compound treatment 0.288 0.0357 1.12 0.242 -0.0123 -0.45 0.4727 0.3925 1284663 ChemDiv3_014222 CC(C)NC(=O)c1oc(=O)c2ccccc2c1c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G11 compound treatment 0.248 -0.00431 -0.14 0.273 0.0187 0.68 0.3851 0.5558 3038937 ChemDiv3_014223 COC(=O)c1ccc(n1C)S(=O)(=O)N2CCc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G12 compound treatment 0.151 -0.101 -3.17 0.27 0.0157 0.57 -1.8399 -0.5708 1285233 ChemDiv3_014224 CC1CCCC(C)N1C(=O)CCN2C(=O)C3C4CC(C=C4)C3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G13 compound treatment 0.319 0.0667 2.09 0.269 0.0147 0.53 1.8542 0.8603 3038939 ChemDiv3_014225 CCOC(=O)c1cc(c2ccc(F)cc2)n(CC(=O)N(C)Cc3ccccc3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G14 compound treatment 0.255 0.00269 0.08 0.233 -0.0213 -0.78 -0.4898 -0.6268 3038941 ChemDiv3_014226 COc1ccc(cc1)S(=O)(=O)CCC(=O)N(C)c2ccc(OC)cc2OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G15 compound treatment 0.274 0.0217 0.68 0.227 -0.0273 -1.0 -0.2235 -0.1855 3038942 ChemDiv3_014227 CCc1ccccc1N(C)S(=O)(=O)c2c(C)noc2/C=C/N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G16 compound treatment 0.206 -0.0463 -1.45 0.18 -0.0743 -2.71 -2.9393 -0.9572 1609499 ChemDiv3_014228 O=C(c1ccccc1)c2ccc3CCc4cccc2c43 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G17 compound treatment 0.254 0.00169 0.05 0.139 -0.115 -4.2 -2.9321 -0.6982 3121481 ChemDiv3_014229 COc1ccc(NC(=O)Cn2c(=O)oc3cc(ccc23)S(=O)(=O)NCc4ccccc4)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G18 compound treatment 0.218 -0.0343 -1.07 0.263 0.00867 0.32 -0.5366 -0.4792 3038944 ChemDiv3_014230 OC(=O)c1cc(cc2ccccc12)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G19 compound treatment 0.272 0.0197 0.62 0.287 0.0327 1.19 1.277 0.9532 3121482 ChemDiv3_014231 O=C(N1NC2(CCCC2)NC1=O)c3ccncc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G20 compound treatment 0.257 0.00469 0.15 0.251 -0.00333 -0.12 0.018 0.0943 1570307 ChemDiv3_014232 CCN1CCc2c(C(=O)OC)c(N)sc2C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G21 compound treatment 0.262 0.00969 0.3 0.233 -0.0213 -0.78 -0.3348 -0.4014 1516404 ChemDiv3_014233 CN(Cc1ccccc1)C(=O)c2sc3ncnc(N4CCN(CC4)c5ccccc5)c3c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G22 compound treatment 0.256 0.00369 0.12 0.261 0.00667 0.24 0.2533 0.9423 1147592 ChemDiv3_014234 CCOC(=O)CC(N)c1ccc(C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G23 mock treatment 0.27 0.0177 0.55 0.254 -3.33E-4 -0.01 0.3831 0.6914 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 G24 positive control 0.0 -0.252 -7.9 0.0 -0.254 -9.26 -12.135 -0.9969 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H01 compound treatment 0.251 -0.00131 -0.04 0.278 0.0237 0.86 0.5803 0.6726 1184652 ChemDiv3_014235 Cc1ccc(cc1C)S(=O)(=O)CCC(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H02 compound treatment 0.259 0.00669 0.21 0.242 -0.0123 -0.45 -0.1695 -0.342 3121483 ChemDiv3_014236 CCOc1ccc2N3C(=NC(NC3=O)(C(F)(F)F)C(F)(F)F)Sc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H03 compound treatment 0.275 0.0227 0.71 0.21 -0.0443 -1.61 -0.6391 -0.3624 3038948 ChemDiv3_014237 OC(=O)/C=C/c1ccc(Cl)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H04 compound treatment 0.218 -0.0343 -1.07 0.216 -0.0383 -1.4 -1.7467 -0.9916 3121484 ChemDiv3_014238 COc1ccccc1C2=NOC(COC(=O)c3ccc4ccccc4n3)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H05 compound treatment 0.26 0.00769 0.24 0.266 0.0117 0.42 0.4706 0.9638 1238998 ChemDiv3_014239 OC(=O)C1CCC(CNCc2ccncc2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H06 compound treatment 0.252 -3.12E-4 -0.01 0.265 0.0107 0.39 0.2677 0.6891 3121485 ChemDiv3_014240 CSc1nsc(SCC(=O)N2CCCc3ccccc23)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H07 compound treatment 0.272 0.0197 0.62 0.266 0.0117 0.42 0.7363 0.9835 3038951 ChemDiv3_014241 Cc1ccc(CSCCC(=O)O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H08 compound treatment 0.262 0.00969 0.3 0.267 0.0127 0.46 0.5406 0.9793 3038952 ChemDiv3_014242 Cc1ccn2cc(CSc3ccccc3N)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H09 compound treatment 0.271 0.0187 0.59 0.192 -0.0623 -2.27 -1.1911 -0.5082 3121486 ChemDiv3_014243 COC(CNC1=Nc2ncccc2OC1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H10 compound treatment 0.276 0.0237 0.74 0.262 0.00767 0.28 0.7219 0.9109 3121487 ChemDiv3_014244 COc1ccc2n3CN(CC4CCCO4)CN(Cc5ccccc5)c3nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H11 compound treatment 0.234 -0.0183 -0.57 0.256 0.00167 0.06 -0.3626 -0.6288 3039017 ChemDiv3_014245 CC1CCN(CC1)c2ccc(NC(=O)CCC(=O)O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H12 compound treatment 0.176 -0.0763 -2.39 0.218 -0.0363 -1.32 -2.6252 -0.9611 3039018 ChemDiv3_014246 C(c1c[nH]c2ccccc12)c3nc(cs3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H13 compound treatment 0.269 0.0167 0.52 0.24 -0.0143 -0.52 5.0E-4 6.0E-4 3039020 ChemDiv3_014247 Cc1ccc(o1)c2cc(nc(N)c2C#N)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H14 compound treatment 0.259 0.00669 0.21 0.265 0.0107 0.39 0.4227 0.958 3039021 ChemDiv3_014248 CCN(C(=O)C)c1nc2c(s1)n(C(=O)C)c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H15 compound treatment 0.268 0.0157 0.49 0.233 -0.0213 -0.78 -0.2019 -0.2197 3039023 ChemDiv3_014249 CCn1cc(C(=O)OCC=C)c(=O)c2ccc(C)nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H16 compound treatment 0.241 -0.0113 -0.35 0.114 -0.14 -5.11 -3.8636 -0.7543 3039024 ChemDiv3_014250 CSc1nc(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H17 compound treatment 0.118 -0.134 -4.21 0.259 0.00467 0.17 -2.8538 -0.678 3039025 ChemDiv3_014251 O=C(CSc1nn2cnnc2s1)N(C3CCCCC3)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H18 compound treatment 0.271 0.0187 0.59 0.265 0.0107 0.39 0.6884 0.9802 3039027 ChemDiv3_014252 CC(C)(CC(=O)O)CC(=O)Nn1c(=O)c2ccccc2[nH]c1=S 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H19 compound treatment 0.264 0.0117 0.37 0.277 0.0227 0.83 0.8424 0.933 3039028 ChemDiv3_014253 Cc1ccc2c(c1)sc3ncc(NC(=O)c4ccccc4)c(=O)n23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H20 compound treatment 0.187 -0.0653 -2.05 0.197 -0.0573 -2.09 -2.9223 -0.9999 3121488 ChemDiv3_014254 CC(C)CC1C(=C(C)Nc2c(cnn12)C(=O)Nc3ccccc3)C(=O)Nc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H21 compound treatment 0.269 0.0167 0.52 0.247 -0.00733 -0.27 0.1807 0.3079 3039030 ChemDiv3_014255 CC(C)CC1=NC(N=C(O1)N2CCCCC2)(C(F)(F)F)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H22 compound treatment 0.181 -0.0713 -2.23 0.176 -0.0783 -2.85 -3.5958 -0.9927 3121489 ChemDiv3_014256 CC(CNC(=O)c1cccc(Nc2nc3ccccc3n4cnnc24)c1)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H23 mock treatment 0.236 -0.0163 -0.51 0.121 -0.133 -4.85 -3.7941 -0.7772 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 H24 positive control 0.001 -0.251 -7.87 -0.001 -0.255 -9.3 -12.1386 -0.9966 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I01 compound treatment 0.239 -0.0133 -0.42 0.23 -0.0243 -0.89 -0.9213 -0.9409 3039032 ChemDiv3_014257 Clc1ccc(NC(=O)Cc2ccc(cc2)n3cccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I02 compound treatment 0.244 -0.00831 -0.26 0.18 -0.0743 -2.71 -2.0979 -0.7716 1291873 ChemDiv3_014258 CCc1ccc(cc1)C2=NC(C)(CC)NC(C2)c3cc(Cl)ccc3O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I03 compound treatment 0.223 -0.0293 -0.92 0.239 -0.0153 -0.56 -1.0438 -0.9716 3121490 ChemDiv3_014259 COC(=O)CN(c1ccc(cc1)C(C)C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I04 compound treatment 0.235 -0.0173 -0.54 0.247 -0.00733 -0.27 -0.5721 -0.9468 1487708 ChemDiv3_014260 COc1ccc(NC(=O)c2sc3nc(C)nc(N(C)c4ccc(cc4)C(C)C)c3c2C)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I05 compound treatment 0.164 -0.0883 -2.77 0.266 0.0117 0.42 -1.655 -0.5915 3121491 ChemDiv3_014261 OC(=O)C(Cc1ccccc1)NS(=O)(=O)c2cccc3cccnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I06 compound treatment 0.259 0.00669 0.21 0.273 0.0187 0.68 0.6287 0.884 1128308 ChemDiv3_014262 CCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)NCc2ccccc2OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I07 compound treatment 0.214 -0.0383 -1.2 0.239 -0.0153 -0.56 -1.2431 -0.9394 3121492 ChemDiv3_014263 CN(C)/C=C/c1onc(C)c1S(=O)(=O)NCCN2CCC(Cc3ccccc3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I08 compound treatment 0.251 -0.00131 -0.04 0.244 -0.0103 -0.38 -0.2951 -0.7797 3121493 ChemDiv3_014264 Cc1ccccc1CN2CCN(CC2)C3c4ccccc4-c5ccccc35 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I09 compound treatment 0.239 -0.0133 -0.42 0.198 -0.0563 -2.05 -1.7452 -0.8338 3039037 ChemDiv3_014265 OC(=O)Cn1c(nc2ccccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I10 compound treatment 0.242 -0.0103 -0.32 0.268 0.0137 0.5 0.1235 0.2082 1211799 ChemDiv3_014266 O=C(NCc1ccco1)c2oc(=O)c3ccccc3c2c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I11 compound treatment 0.144 -0.108 -3.39 0.208 -0.0463 -1.69 -3.5912 -0.948 3039039 ChemDiv3_014267 CCOC(=O)c1cc(c2ccc(F)cc2)n(CCC(=O)Nc3nc4ccc(C)cc4s3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I12 compound treatment 0.255 0.00269 0.08 0.277 0.0227 0.83 0.6431 0.7752 1692523 ChemDiv3_014268 COc1cc2CCN(C(C)c2cc1OC)C(=O)CCN3C(=O)C4C5CC(C=C5)C4C3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I13 compound treatment 0.281 0.0287 0.9 0.264 0.00967 0.35 0.8841 0.9163 3121673 ChemDiv3_014269 Brc1cnc2NC(=NS(=O)(=O)c2c1)CCC(=O)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I14 compound treatment 0.262 0.00969 0.3 0.237 -0.0173 -0.63 -0.2318 -0.331 3038955 ChemDiv3_014270 Cc1cc2c(=O)n(CC(=O)NCC(=O)N3CCCCC3)cnc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I15 compound treatment 0.255 0.00269 0.08 0.146 -0.108 -3.94 -2.7297 -0.6919 3038956 ChemDiv3_014271 CCOC(=O)c1cc(c2ccccc2)n(CCCC(=O)NCc3ccccc3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I16 compound treatment 0.217 -0.0353 -1.11 0.25 -0.00433 -0.16 -0.8935 -0.7999 3038958 ChemDiv3_014272 C(=C/c1ccncc1)\c2ccncc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I17 compound treatment 0.244 -0.00831 -0.26 0.247 -0.00733 -0.27 -0.3729 -0.9999 3038959 ChemDiv3_014273 CCC(Cc1ccccc1)NC(=O)Cn2c(=O)oc3cc(ccc23)S(=O)(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I18 compound treatment 0.268 0.0157 0.49 0.259 0.00467 0.17 0.4675 0.8994 1222646 ChemDiv3_014274 Nc1ccc(Oc2ccc3C(=O)N(Cc4ccco4)C(=O)c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I19 compound treatment 0.269 0.0167 0.52 0.28 0.0257 0.93 1.0303 0.9623 3038961 ChemDiv3_014275 O=c1ccc(n[nH]1)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I20 compound treatment 0.254 0.00169 0.05 0.248 -0.00633 -0.23 -0.1257 -0.5313 3038962 ChemDiv3_014276 COC(=O)c1c(N)scc1c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I21 compound treatment 0.274 0.0217 0.68 0.249 -0.00533 -0.19 0.3429 0.4855 1455752 ChemDiv3_014277 Cc1c(sc2ncnc(N3CCN(CC3)c4ccccc4)c12)C(=O)N5CCCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I22 compound treatment 0.211 -0.0413 -1.29 0.187 -0.0673 -2.45 -2.6484 -0.9554 3038964 ChemDiv3_014278 CC(Cn1ccnc1C)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I23 mock treatment 0.226 -0.0263 -0.82 0.244 -0.0103 -0.38 -0.8487 -0.9369 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 I24 positive control 0.0 -0.252 -7.9 0.0 -0.254 -9.26 -12.135 -0.9969 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J01 compound treatment 0.246 -0.00631 -0.2 0.227 -0.0273 -1.0 -0.8435 -0.8313 3038966 ChemDiv3_014279 NC(CC(=O)O)c1cccc(O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J02 compound treatment 0.248 -0.00431 -0.14 0.17 -0.0843 -3.07 -2.2668 -0.7375 3121674 ChemDiv3_014280 COc1ccc(cc1)C2=NC(N=C(O2)c3ccccc3C)(C(F)(F)F)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J03 compound treatment 0.173 -0.0793 -2.48 0.261 0.00667 0.24 -1.5845 -0.635 1732489 ChemDiv3_014281 COc1cccc(Nc2ccc(cc2N)C(=O)O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J04 compound treatment 0.202 -0.0503 -1.58 0.284 0.0297 1.08 -0.3502 -0.1833 3121675 ChemDiv3_014282 Fc1ccccc1Cn2ccccc2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J05 compound treatment 0.237 -0.0153 -0.48 0.264 0.00967 0.35 -0.0902 -0.1516 3121676 ChemDiv3_014283 OC(=O)C1CN(Cc2ccc(F)cc2)C(=O)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J06 compound treatment 0.222 -0.0303 -0.95 0.215 -0.0393 -1.43 -1.6839 -0.98 3038969 ChemDiv3_014284 CSc1nsc(SCC(=O)OC2CC(C)CCC2C(C)C)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J07 compound treatment 0.268 0.0157 0.49 0.263 0.00867 0.32 0.5705 0.9771 3121677 ChemDiv3_014285 OC(=O)CCSCc1ccc(Cl)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J08 compound treatment 0.267 0.0147 0.46 0.251 -0.00333 -0.12 0.2394 0.5033 3121678 ChemDiv3_014286 COc1ccc(cc1)C2N(CCCN2S(=O)(=O)c3ccc(C)cc3)C(=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J09 compound treatment 0.231 -0.0213 -0.67 0.233 -0.0213 -0.78 -1.0212 -0.9971 3038971 ChemDiv3_014287 OC(=O)Cn1c-2c(CSc3ccc(Cl)cc23)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J10 compound treatment 0.216 -0.0363 -1.14 0.245 -0.00933 -0.34 -1.0443 -0.88 3121679 ChemDiv3_014288 CC1(C)CC(=O)C2=C(C1)NCN(CCCN3CCOCC3)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J11 compound treatment 0.288 0.0357 1.12 0.261 0.00667 0.24 0.9618 0.8411 1032476 ChemDiv3_014289 CN1N=C(CC1=O)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J12 compound treatment 0.211 -0.0413 -1.29 0.225 -0.0293 -1.07 -1.67 -0.9955 1502309 ChemDiv3_014290 CC(=O)N1C2SC(=NC2(O)c3ccccc13)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J13 compound treatment 0.285 0.0327 1.02 0.262 0.00767 0.28 0.9212 0.8682 3038974 ChemDiv3_014291 CCC(Sc1nnc2sc3ccccc3n12)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J14 compound treatment 0.239 -0.0133 -0.42 0.196 -0.0583 -2.12 -1.7967 -0.8301 3121680 ChemDiv3_014292 Fc1cccc(Cn2n(Cc3cccc(F)c3)c(=O)n(c4cccc(Cl)c4)c2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J15 compound treatment 0.223 -0.0293 -0.92 0.266 0.0117 0.42 -0.3487 -0.3447 3038976 ChemDiv3_014293 CCn1cc(C(=O)OCc2ccccc2)c(=O)c3ccc(C)nc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J16 compound treatment 0.261 0.00869 0.27 0.255 6.67E-4 0.02 0.2095 0.7672 3039041 ChemDiv3_014294 CSc1nc2[nH]c(=O)cc(O)c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J17 compound treatment 0.21 -0.0423 -1.32 0.218 -0.0363 -1.32 -1.8724 -1.0 3039042 ChemDiv3_014295 Oc1ccc(cc1)C2Sc3ccccc3NC4=C2C(=O)c5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J18 compound treatment 0.276 0.0237 0.74 0.273 0.0187 0.68 1.0051 0.999 3039044 ChemDiv3_014296 COCCn1c(NN)nc2ccsc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J19 compound treatment 0.222 -0.0303 -0.95 0.245 -0.00933 -0.34 -0.9115 -0.9041 3039045 ChemDiv3_014297 CCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)n3c4ccccc4oc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J20 compound treatment 0.163 -0.0893 -2.8 0.161 -0.0933 -3.4 -4.3806 -0.9953 3039047 ChemDiv3_014298 COC(=O)c1cc2ccc3OCN(Cc4ccccc4)Cc3c2oc1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J21 compound treatment 0.236 -0.0163 -0.51 0.206 -0.0483 -1.76 -1.6056 -0.8762 3039049 ChemDiv3_014299 N/C(=N\C1=NC(N=C(O1)c2cccnc2)(C(F)(F)F)C(F)(F)F)/Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J22 compound treatment 0.22 -0.0323 -1.01 0.252 -0.00233 -0.08 -0.7755 -0.7638 3039050 ChemDiv3_014300 CCCOc1ccc(cc1)C(=O)Nc2c(NC)c3ccccc3oc2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J23 mock treatment 0.263 0.0107 0.33 0.26 0.00567 0.21 0.3825 0.973 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 J24 positive control 0.004 -0.248 -7.78 -0.001 -0.255 -9.3 -12.0722 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K01 compound treatment 0.239 -0.0133 -0.42 0.235 -0.0193 -0.7 -0.7925 -0.9687 3039052 ChemDiv3_014301 O=C(Cc1ccc(cc1)n2cccc2)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K02 compound treatment 0.166 -0.0863 -2.7 0.116 -0.138 -5.04 -5.4728 -0.9574 1572441 ChemDiv3_014302 COC(=O)c1ccc(cc1)C2NC(CC(=N2)c3cccc(OC)c3)c4ccccc4O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K03 compound treatment 0.246 -0.00631 -0.2 0.255 6.67E-4 0.02 -0.1226 -0.6156 3121681 ChemDiv3_014303 CCOC(=O)c1cc(c2ccc(OC)cc2)n(CCC(=O)N3CCc4ccccc34)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K04 compound treatment 0.157 -0.0953 -2.98 0.234 -0.0203 -0.74 -2.6339 -0.8566 1612615 ChemDiv3_014304 CCC(C)NC(=O)c1sc2nc(C)nc(N(C)c3ccc(cc3)C(C)C)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K05 compound treatment 0.264 0.0117 0.37 0.244 -0.0103 -0.38 -0.0073 -0.0138 3121682 ChemDiv3_014305 CCc1ccc(cc1)N(CC(=O)NC2CCCC2)S(=O)(=O)c3c(C)noc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K06 compound treatment 0.271 0.0187 0.59 0.276 0.0217 0.79 0.9716 0.9892 1732890 ChemDiv3_014306 CCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)NC2CCCCC2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K07 compound treatment 0.268 0.0157 0.49 0.222 -0.0323 -1.18 -0.4851 -0.3803 3121683 ChemDiv3_014307 Clc1ccc(cc1)C2(C#N)N(Nc3ccccc32)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K08 compound treatment 0.235 -0.0173 -0.54 0.237 -0.0173 -0.63 -0.8296 -0.9971 3121684 ChemDiv3_014308 Fc1ccccc1NC(=O)CCN2CCN(CC2)C3c4ccccc4-c5ccccc35 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K09 compound treatment 0.21 -0.0423 -1.32 0.262 0.00767 0.28 -0.7395 -0.5461 3039057 ChemDiv3_014309 CCOC(=O)c1cc(c2ccccc2)n(CCC(=O)N(C)Cc3ccccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K10 compound treatment 0.27 0.0177 0.55 0.221 -0.0333 -1.21 -0.4666 -0.3497 3121685 ChemDiv3_014310 Fc1ccccc1NC(=O)CCn2c(=S)oc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K11 compound treatment 0.251 -0.00131 -0.04 0.254 -3.33E-4 -0.01 -0.0376 -0.8784 3121686 ChemDiv3_014311 CCc1ccccc1NC(=O)Cn2c(=O)oc3cc(ccc23)S(=O)(=O)N4CCCCC4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K12 compound treatment 0.253 6.88E-4 0.02 0.268 0.0137 0.5 0.3671 0.737 1689428 ChemDiv3_014312 Cc1ccc(cc1)S(=O)(=O)CCC(=O)Nc2nccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K13 compound treatment 0.282 0.0297 0.93 0.216 -0.0383 -1.4 -0.3296 -0.1965 3039060 ChemDiv3_014313 CCOC(=O)c1ccc(n1C)S(=O)(=O)NC2CCCCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K14 compound treatment 0.263 0.0107 0.33 0.258 0.00367 0.13 0.331 0.9188 3121687 ChemDiv3_014314 COC(=O)CNC(=O)c1cc2c(=O)oc3ccccc3c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K15 compound treatment 0.208 -0.0443 -1.39 0.243 -0.0113 -0.41 -1.273 -0.8793 3121688 ChemDiv3_014315 CCOC(=O)c1cc(c2ccc(C)cc2)n(CCCC(=O)Nc3cccc(CC)c3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K16 compound treatment 0.249 -0.00331 -0.1 0.244 -0.0103 -0.38 -0.3394 -0.8696 3038992 ChemDiv3_014316 O=C(C/C=N/c1ccccc1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K17 compound treatment 0.264 0.0117 0.37 0.26 0.00567 0.21 0.4047 0.9632 3121689 ChemDiv3_014317 CCOC(=O)c1[nH]c(C)c(C(=O)NCCc2ccc(OC)c(OC)c2)c1CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K18 compound treatment 0.282 0.0297 0.93 0.276 0.0217 0.79 1.2152 0.9967 3121690 ChemDiv3_014318 OC(=O)c1ccc(o1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K19 compound treatment 0.245 -0.00731 -0.23 0.263 0.00867 0.32 0.0612 0.157 3121691 ChemDiv3_014319 O=c1ccc(n[nH]1)c2ccc(s2)S(=O)(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K20 compound treatment 0.269 0.0167 0.52 0.262 0.00767 0.28 0.5669 0.9569 1286152 ChemDiv3_014320 CC(=O)Nc1ccc(cc1)N2S(=O)(=O)c3ccccc3S2(=O)=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K21 compound treatment 0.114 -0.138 -4.33 0.082 -0.172 -6.27 -7.4996 -0.9836 1727899 ChemDiv3_014321 COc1cccc(NC(=O)c2sc3ncnc(N4CCc5ccccc5C4)c3c2C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K22 compound treatment 0.274 0.0217 0.68 0.276 0.0217 0.79 1.0381 0.9972 3037892 ChemDiv3_014322 CC1=CC=CC2=NC(=O)CC(C)(N12)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K23 mock treatment 0.268 0.0157 0.49 0.257 0.00267 0.1 0.416 0.8308 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 K24 positive control 0.001 -0.251 -7.87 -0.001 -0.255 -9.3 -12.1386 -0.9966 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L01 compound treatment 0.197 -0.0553 -1.73 0.242 -0.0123 -0.45 -1.5423 -0.8619 3121692 ChemDiv3_014323 FC(F)(F)C1=CC(=O)c2cccc3c(NC4CCCCC4)ccc1c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L02 compound treatment 0.24 -0.0123 -0.39 0.254 -3.33E-4 -0.01 -0.2812 -0.729 3037895 ChemDiv3_014324 Cc1ccc(cc1)C2=NC(N=C(O2)c3ccco3)(C(F)(F)F)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L03 compound treatment 0.234 -0.0183 -0.57 0.278 0.0237 0.86 0.2039 0.197 3121693 ChemDiv3_014325 Nc1cc(ccc1NCCCN2CCOCC2)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L04 compound treatment 0.245 -0.00731 -0.23 0.254 -3.33E-4 -0.01 -0.1705 -0.7435 3037896 ChemDiv3_014326 Clc1ccc(cc1)C(=O)OCC2CC(=NO2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L05 compound treatment 0.253 6.88E-4 0.02 0.242 -0.0123 -0.45 -0.3023 -0.6724 3121694 ChemDiv3_014327 COc1ccc(cc1)C(N)CCc2ccc(C)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L06 compound treatment 0.266 0.0137 0.43 0.272 0.0177 0.64 0.7579 0.9805 3121695 ChemDiv3_014328 CC1(C)CC(=O)c2cc(NC(=O)c3ccccc3)c(=O)oc2C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L07 compound treatment 0.271 0.0187 0.59 0.233 -0.0213 -0.78 -0.1355 -0.1393 3037899 ChemDiv3_014329 OC(=O)CSCc1ccc(F)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L08 compound treatment 0.253 6.88E-4 0.02 0.26 0.00567 0.21 0.1611 0.7767 3037900 ChemDiv3_014330 Cc1cc(C)nc(n1)n2cc3c(=O)[nH]c(=S)nc3[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L09 compound treatment 0.214 -0.0383 -1.2 0.244 -0.0103 -0.38 -1.1144 -0.8863 3121877 ChemDiv3_014331 COC(=O)CC1Oc2ccccc2N(Cc3ccc(C)cc3)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L10 compound treatment 0.254 0.00169 0.05 0.238 -0.0163 -0.59 -0.3832 -0.6418 3121878 ChemDiv3_014332 Cc1ccc(NC2=NC(c3ccccc3)n4c(N2)nc(C)cc4=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L11 compound treatment 0.22 -0.0323 -1.01 0.229 -0.0253 -0.92 -1.3677 -0.9989 1689444 ChemDiv3_014333 Clc1ccc(CNc2nc3ccccc3[nH]2)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L12 compound treatment 0.235 -0.0173 -0.54 0.252 -0.00233 -0.08 -0.4434 -0.8081 1308505 ChemDiv3_014334 CC(=O)n1c2sc(N)nc2c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L13 compound treatment 0.293 0.0407 1.27 0.211 -0.0433 -1.58 -0.2148 -0.1059 3121879 ChemDiv3_014335 O=C(CSc1nnc2sc3ccccc3n12)N4N=CCC4c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L14 compound treatment 0.195 -0.0573 -1.79 0.256 0.00167 0.06 -1.2261 -0.6828 3037941 ChemDiv3_014336 Cc1n[nH]c(NC2=CC(=O)CC(C2)c3ccc(C)cc3)c1c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L15 compound treatment 0.258 0.00569 0.18 0.265 0.0107 0.39 0.4006 0.9375 3121880 ChemDiv3_014337 Cc1ccccc1NS(=O)(=O)c2ccc3n(C)c(=O)n(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L16 compound treatment 0.28 0.0277 0.87 0.252 -0.00233 -0.08 0.553 0.6348 3121881 ChemDiv3_014338 O=C(N1CCCCC1)/C(=C/2\C(=O)Nc3ccccc23)/C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L17 compound treatment 0.257 0.00469 0.15 0.254 -3.33E-4 -0.01 0.0952 0.6464 3037943 ChemDiv3_014339 CC(C)CC(N1C(=O)C2C3CC(C=C3)C2C1=O)C(=O)Nc4ccc(cc4)S(=O)(=O)N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L18 compound treatment 0.276 0.0237 0.74 0.27 0.0157 0.57 0.9279 0.9916 3121882 ChemDiv3_014340 CC(C)Cn1c(=O)c2sccc2n3c(CCCC(=O)N(C)Cc4ccco4)nnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L19 compound treatment 0.242 -0.0103 -0.32 0.254 -3.33E-4 -0.01 -0.2369 -0.7332 3121883 ChemDiv3_014341 COc1ccc2[nH]cc(CCNC(=O)NC3(C[C@H]4C[C@@H]5C[C@H](C4)C3)C5)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L20 compound treatment 0.239 -0.0133 -0.42 0.232 -0.0223 -0.81 -0.8698 -0.9518 3037946 ChemDiv3_014342 Cc1cccc(c1)N2C(=O)NC3CC2(C)Oc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L21 compound treatment 0.251 -0.00131 -0.04 0.232 -0.0223 -0.81 -0.6041 -0.7419 3121884 ChemDiv3_014343 FC(F)(F)C1(C2CC(C=C2)N1S(=O)(=O)c3ccccc3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L22 compound treatment 0.266 0.0137 0.43 0.271 0.0167 0.61 0.7322 0.9855 3037948 ChemDiv3_014344 CCOC(=O)CC(=O)Nc1c(NC)c2ccccc2oc1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L23 mock treatment 0.267 0.0147 0.46 0.254 -3.33E-4 -0.01 0.3166 0.6882 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 L24 positive control -0.002 -0.254 -7.96 0.0 -0.254 -9.26 -12.1793 -0.9972 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M01 compound treatment 0.196 -0.0563 -1.76 0.256 0.00167 0.06 -1.204 -0.6824 3121885 ChemDiv3_014345 Cc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)O)c2cc(C)cc(C)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M02 compound treatment 0.223 -0.0293 -0.92 0.213 -0.0413 -1.51 -1.7132 -0.9719 1647178 ChemDiv3_014346 CC(C)C1(C)NC(CC(=N1)c2ccc3OCOc3c2)c4ccccc4O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M03 compound treatment 0.237 -0.0153 -0.48 0.25 -0.00433 -0.16 -0.4506 -0.8927 3121886 ChemDiv3_014347 CC12CC(C)(C)NC(=S)N2C(C(=O)O1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M04 compound treatment 0.253 6.88E-4 0.02 0.27 0.0157 0.57 0.4186 0.7333 1697357 ChemDiv3_014348 Fc1ccc(cc1)S(=O)(=O)NC(Cc2ccccc2)C(=O)N3CCC4(CC3)OCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M05 compound treatment 0.288 0.0357 1.12 0.27 0.0157 0.57 1.1936 0.9513 3037952 ChemDiv3_014349 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCC(C3)C(=O)NN4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M06 compound treatment 0.255 0.00269 0.08 0.2 -0.0543 -1.98 -1.3394 -0.6764 3121887 ChemDiv3_014350 O=C/1Nc2ccccc2\C1=C\C3CCC=CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M07 compound treatment 0.271 0.0187 0.59 0.284 0.0297 1.08 1.1776 0.9585 3121888 ChemDiv3_014351 CCOC(=O)c1cc(c2ccccc2)n(CCC(=O)N(C)C3CCCCC3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M08 compound treatment 0.134 -0.118 -3.7 0.217 -0.0373 -1.36 -3.5809 -0.9074 3037954 ChemDiv3_014352 FC(F)(F)c1cccc(NC(=O)CCN2CCN(CC2)C3c4ccccc4-c5ccccc35)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M09 compound treatment 0.271 0.0187 0.59 0.22 -0.0343 -1.25 -0.4702 -0.3406 3121889 ChemDiv3_014353 Cn1cnc(c1)S(=O)(=O)Nc2cccc(Cl)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M10 compound treatment 0.28 0.0277 0.87 0.266 0.0117 0.42 0.9134 0.9461 3121890 ChemDiv3_014354 CCc1ccccc1N(C)C(=O)CCn2c(=S)oc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M11 compound treatment 0.252 -3.12E-4 -0.01 0.254 -3.33E-4 -0.01 -0.0155 -0.9943 3121891 ChemDiv3_014355 O=C(Nc1ccc(cc1)C(=O)N2CCCCC2)c3ccc(=O)[nH]c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M12 compound treatment 0.255 0.00269 0.08 0.204 -0.0503 -1.83 -1.2364 -0.6739 1616530 ChemDiv3_014356 CCOc1ccc(OCC)c(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M13 compound treatment 0.279 0.0267 0.84 0.251 -0.00333 -0.12 0.5051 0.5981 3121892 ChemDiv3_014357 COC(=O)c1ccc(n1C)S(=O)(=O)NCc2cccc(OC)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M14 compound treatment 0.166 -0.0863 -2.7 0.3 0.0457 1.66 -0.7354 -0.2317 1631137 ChemDiv3_014358 COC(=O)CNC(=O)c1nn(c2ccc(OC)cc2OC)c(=O)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M15 compound treatment 0.272 0.0197 0.62 0.271 0.0167 0.61 0.865 1.0 3121893 ChemDiv3_014359 CCOC(=O)c1cc(c2ccccc2)n(CCCC(=O)N3CCCCC3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M16 compound treatment 0.27 0.0177 0.55 0.261 0.00667 0.24 0.5633 0.9315 1003750 ChemDiv3_014360 COc1ccc(CC(=O)O)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M17 compound treatment 0.238 -0.0143 -0.45 0.239 -0.0153 -0.56 -0.7117 -0.9941 3121894 ChemDiv3_014361 O=c1ccc2cc(ccc2[nH]1)S(=O)(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M18 compound treatment 0.285 0.0327 1.02 0.269 0.0147 0.53 1.1014 0.954 1732260 ChemDiv3_014362 NC(=O)C1CCN(CC1)C(=O)C2C(C3CCC2C3)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M19 compound treatment 0.263 0.0107 0.33 0.272 0.0177 0.64 0.6915 0.9536 3121895 ChemDiv3_014363 COc1ccc(CCC(=O)Nc2ccc(cc2)c3noc(CCc4ccccc4)n3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M20 compound treatment 0.192 -0.0603 -1.89 0.228 -0.0263 -0.96 -2.0134 -0.9506 1644077 ChemDiv3_014364 CC(C)(C)c1cc([nH]n1)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M21 compound treatment 0.244 -0.00831 -0.26 0.229 -0.0253 -0.92 -0.8363 -0.8726 3121896 ChemDiv3_014365 CC(C)CC1NC(CC(=N1)c2ccc(C)cc2)c3ccccc3O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M22 compound treatment 0.269 0.0167 0.52 0.28 0.0257 0.93 1.0303 0.9623 3038008 ChemDiv3_014366 CCOC(=O)c1cc(c2ccccc2)n(CC(=O)O)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M23 mock treatment 0.198 -0.0543 -1.7 0.257 0.00267 0.1 -1.1339 -0.6657 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 M24 positive control 0.004 -0.248 -7.78 0.001 -0.253 -9.22 -12.0207 -0.9964 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N01 compound treatment 0.109 -0.143 -4.49 0.238 -0.0163 -0.59 -3.5938 -0.7939 1671367 ChemDiv3_014367 NNc1ccc2c(Cl)cc(Cl)c(O)c2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N02 compound treatment 0.252 -3.12E-4 -0.01 0.257 0.00267 0.1 0.0617 0.6326 3121897 ChemDiv3_014368 CCOC(=O)c1ccc(cc1)N2C(=O)NC(C3=C2CC(C)(C)CC3=O)(C(F)(F)F)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N03 compound treatment 0.285 0.0327 1.02 0.287 0.0327 1.19 1.5648 0.9972 3038011 ChemDiv3_014369 OC(=O)CCN1C(=O)CC2(CCCCC2)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N04 compound treatment 0.256 0.00369 0.12 0.263 0.00867 0.32 0.3048 0.907 3038012 ChemDiv3_014370 Nc1ncnc2n(CCN3CCCCC3)cnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N05 compound treatment 0.283 0.0307 0.96 0.265 0.0107 0.39 0.9541 0.9206 3121898 ChemDiv3_014371 CCC(C)N1C(CCC1=O)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N06 compound treatment 0.274 0.0217 0.68 0.208 -0.0463 -1.69 -0.7127 -0.3919 3121899 ChemDiv3_014372 Nc1ccccc1NC(=O)c2nc3ccccc3nc2C(O)C(O)CO 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N07 compound treatment 0.269 0.0167 0.52 0.269 0.0147 0.53 0.7471 0.9999 3038015 ChemDiv3_014373 OC(=O)C1CN(C2CCCC2)C(=O)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N08 compound treatment 0.207 -0.0453 -1.42 0.271 0.0167 0.61 -0.5742 -0.3721 3121900 ChemDiv3_014374 CCOC(=O)C1C(NC(=NC1=O)N2CCc3ccccc23)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N09 compound treatment 0.264 0.0117 0.37 0.252 -0.00233 -0.08 0.1987 0.5289 3038017 ChemDiv3_014375 OC(=O)Cn1cc2CCCCc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N10 compound treatment 0.277 0.0247 0.77 0.271 0.0167 0.61 0.9757 0.9928 3121901 ChemDiv3_014376 Cc1nc2ccccc2c3N=C(CC(=O)c13)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N11 compound treatment 0.251 -0.00131 -0.04 0.254 -3.33E-4 -0.01 -0.0376 -0.8784 1871098 ChemDiv3_014377 COc1ccc(cc1)C2C3=C(Nc4[nH]c(=O)[nH]c(=O)c24)c5ccccc5C3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N12 compound treatment 0.261 0.00869 0.27 0.203 -0.0513 -1.87 -1.1293 -0.5979 3121902 ChemDiv3_014378 CC(=O)n1c2sc(C)nc2c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N13 compound treatment 0.239 -0.0133 -0.42 0.272 0.0177 0.64 0.1601 0.2089 3121903 ChemDiv3_014379 COc1cc2CCN(Cc2cc1OC)C(=O)CSc3nnc4ccc5ccccc5n34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N14 compound treatment 0.213 -0.0393 -1.23 0.22 -0.0343 -1.25 -1.7544 -1.0 3038019 ChemDiv3_014380 CSc1nc(N)nc2sc(C(=O)C3(CC4CC5CC(C4)C3)C5)c(N)c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N15 compound treatment 0.27 0.0177 0.55 0.258 0.00367 0.13 0.486 0.8531 3122086 ChemDiv3_014381 Cn1c(=O)n(C)c2cc(ccc12)S(=O)(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N16 compound treatment 0.249 -0.00331 -0.1 0.238 -0.0163 -0.59 -0.4939 -0.8181 3038075 ChemDiv3_014382 Fc1ccc(cc1)S(=O)(=O)N2CCCCC2C(=O)OCc3ccc(Br)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N17 compound treatment 0.255 0.00269 0.08 0.243 -0.0113 -0.41 -0.2323 -0.5516 3038077 ChemDiv3_014383 CCc1ccc2oc(nc2c1)c3cc(N)cc(C)c3O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N18 compound treatment 0.28 0.0277 0.87 0.253 -0.00133 -0.05 0.5787 0.6665 3122087 ChemDiv3_014384 O=c1[nH]ccn(c2ccccc2)c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N19 compound treatment 0.222 -0.0303 -0.95 0.189 -0.0653 -2.38 -2.3533 -0.9188 3122088 ChemDiv3_014385 NC1=NC2(CCN(Cc3ccccc3)CC2)n4c(N1)nc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N20 compound treatment 0.203 -0.0493 -1.54 0.223 -0.0313 -1.14 -1.8986 -0.9889 3038079 ChemDiv3_014386 NC1=NC(N(C(=N1)N)c2ccc(F)c(Cl)c2)c3ccccc3C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N21 compound treatment 0.273 0.0207 0.65 0.248 -0.00633 -0.23 0.295 0.429 3122089 ChemDiv3_014387 FC(F)(F)C1(NN(C(=N1)c2cccnc2)c3ccccc3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N22 compound treatment 0.267 0.0147 0.46 0.279 0.0247 0.9 0.9603 0.9517 3038081 ChemDiv3_014388 CNc1c(NC(=O)c2cccc(F)c2)c(=O)oc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N23 mock treatment 0.199 -0.0533 -1.67 0.259 0.00467 0.17 -1.0603 -0.6319 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 N24 positive control 0.002 -0.25 -7.84 0.001 -0.253 -9.22 -12.065 -0.9967 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O01 compound treatment 0.25 -0.00231 -0.07 0.279 0.0247 0.9 0.5839 0.648 3122090 ChemDiv3_014389 CCOC(=O)c1cc(c2ccccc2)n(CC(=O)N(C)c3ccc(C)cc3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O02 compound treatment 0.178 -0.0743 -2.33 0.233 -0.0213 -0.78 -2.1947 -0.8946 3122091 ChemDiv3_014390 CCOc1ccc(cc1)C2=NC3(CCN(CC3)C(C)C)NC(C2)c4cc(Cl)ccc4O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O03 compound treatment 0.28 0.0277 0.87 0.285 0.0307 1.12 1.4026 0.9922 3038083 ChemDiv3_014391 OC(=O)Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O04 compound treatment 0.241 -0.0113 -0.35 0.248 -0.00633 -0.23 -0.4135 -0.9784 3122092 ChemDiv3_014392 CC1CCCCC1NC(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O05 compound treatment 0.289 0.0367 1.15 0.235 -0.0193 -0.7 0.3146 0.2335 3038085 ChemDiv3_014393 O=C(NC1CCCCC1)C2CCCN2S(=O)(=O)c3ccc4NC(=O)CCc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O06 compound treatment 0.251 -0.00131 -0.04 0.251 -0.00333 -0.12 -0.1149 -0.8965 3122093 ChemDiv3_014394 O=C/1Nc2ccccc2\C1=C\c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O07 compound treatment 0.236 -0.0163 -0.51 0.266 0.0117 0.42 -0.0608 -0.0915 3038087 ChemDiv3_014395 CN(C)/C=C/c1onc(C)c1S(=O)(=O)N2CCc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O08 compound treatment 0.278 0.0257 0.8 0.244 -0.0103 -0.38 0.3027 0.3409 1667350 ChemDiv3_014396 Cc1ccccc1CN2CCN(CC2)C(=O)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O09 compound treatment 0.274 0.0217 0.68 0.285 0.0307 1.12 1.2698 0.9716 3038090 ChemDiv3_014397 Cc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O10 compound treatment 0.287 0.0347 1.09 0.284 0.0297 1.08 1.5319 1.0 1501444 ChemDiv3_014398 O=C(NC1CCCC1)C2CCCN2C(=O)OCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O11 compound treatment 0.258 0.00569 0.18 0.232 -0.0223 -0.81 -0.4491 -0.5395 3122094 ChemDiv3_014399 CC1CC(C)CN(C1)C(=O)c2ccc(NC(=O)c3ccc(=O)[nH]c3)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O12 compound treatment 0.259 0.00669 0.21 0.273 0.0187 0.68 0.6287 0.884 3038091 ChemDiv3_014400 CCc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O13 compound treatment 0.221 -0.0313 -0.98 0.269 0.0147 0.53 -0.3157 -0.2828 3122095 ChemDiv3_014401 Nc1ncc(Br)cc1S(=O)(=O)NCc2cccnc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O14 compound treatment 0.272 0.0197 0.62 0.274 0.0197 0.72 0.9423 0.9972 1512154 ChemDiv3_014402 CCCCN(CC)C(=O)c1nn(c2ccc(OC)cc2)c(=O)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O15 compound treatment 0.276 0.0237 0.74 0.269 0.0147 0.53 0.9021 0.987 3122096 ChemDiv3_014403 CN(C)/C=C/c1onc(C)c1S(=O)(=O)Nc2cccc(Cl)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O16 compound treatment 0.271 0.0187 0.59 0.262 0.00767 0.28 0.6112 0.9427 1032481 ChemDiv3_014404 CCCCC(=O)c1ccc(O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O17 compound treatment 0.239 -0.0133 -0.42 0.247 -0.00733 -0.27 -0.4836 -0.9768 3122097 ChemDiv3_014405 Cc1cc(NS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)ccc1Br 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O18 compound treatment 0.279 0.0267 0.84 0.207 -0.0473 -1.72 -0.6278 -0.3277 1468252 ChemDiv3_014406 CCOC(=O)c1cc(c2ccccc2)n(c1C)c3ccc(cc3)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O19 compound treatment 0.226 -0.0263 -0.82 0.198 -0.0563 -2.05 -2.033 -0.9197 3122098 ChemDiv3_014407 Brc1ccc(OCc2nc(no2)c3ccc(NC(=O)c4cccnc4)cc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O20 compound treatment 0.276 0.0237 0.74 0.271 0.0167 0.61 0.9536 0.995 1591637 ChemDiv3_014408 OC(=O)c1n[nH]c2CCCc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O21 compound treatment 0.253 6.88E-4 0.02 0.235 -0.0193 -0.7 -0.4825 -0.6852 1788098 ChemDiv3_014409 CC(C)C1NC(CC(=N1)c2ccc(C)cc2)c3ccccc3O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O22 compound treatment 0.236 -0.0163 -0.51 0.283 0.0287 1.04 0.3769 0.3243 3037969 ChemDiv3_014410 OC(=O)c1c[nH]nc1c2ccc(F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O23 mock treatment 0.276 0.0237 0.74 0.264 0.00967 0.35 0.7734 0.942 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 O24 positive control 0.002 -0.25 -7.84 0.005 -0.249 -9.08 -11.962 -0.9973 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P01 compound treatment 0.21 -0.0423 -1.32 0.214 -0.0403 -1.47 -1.9753 -0.9987 1024926 ChemDiv3_014411 C1CN(CCN1)C(c2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P02 compound treatment 0.274 0.0217 0.68 0.258 0.00367 0.13 0.5746 0.8302 3122099 ChemDiv3_014412 CC(N1C(=NC(C2=C1CC(C)(C)CC2=O)(C(F)(F)F)C(F)(F)F)C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P03 compound treatment 0.282 0.0297 0.93 0.277 0.0227 0.83 1.2409 0.9982 3038022 ChemDiv3_014413 OC(=O)CNC(=S)N(Cc1cccs1)Cc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P04 compound treatment 0.25 -0.00231 -0.07 0.251 -0.00333 -0.12 -0.137 -0.9695 3122100 ChemDiv3_014414 Cc1cc(=O)oc2cc(OCC3CC(=NO3)c4ccccc4)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P05 compound treatment 0.283 0.0307 0.96 0.195 -0.0593 -2.16 -0.8482 -0.3587 1518015 ChemDiv3_014415 Cc1ccc(cc1C)N2CC(CC2=O)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P06 compound treatment 0.269 0.0167 0.52 0.273 0.0187 0.68 0.8501 0.9916 1048613 ChemDiv3_014416 Oc1c(O)c(CN2CCOCC2)ccc1CN3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P07 compound treatment 0.218 -0.0343 -1.07 0.267 0.0127 0.46 -0.4336 -0.3709 3122101 ChemDiv3_014417 OC(=O)C1CN(CCc2ccccc2)C(=O)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P08 compound treatment 0.197 -0.0553 -1.73 0.152 -0.102 -3.73 -3.8595 -0.9393 3038025 ChemDiv3_014418 Nc1nc(Nc2ccccc2)c3C(=O)CC(Cc3n1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P09 compound treatment 0.272 0.0197 0.62 0.284 0.0297 1.08 1.1997 0.9646 1459526 ChemDiv3_014419 Cc1nc2cc(ccc2n1c3ccc(Br)cc3)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P10 compound treatment 0.261 0.00869 0.27 0.262 0.00767 0.28 0.3898 0.9999 3122102 ChemDiv3_014420 Cc1cc(C)nc(NC2=NCN(Cc3ccccc3)CN2Cc4ccccc4)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P11 compound treatment 0.231 -0.0213 -0.67 0.186 -0.0683 -2.49 -2.2313 -0.8662 3038027 ChemDiv3_014421 CSC1=N/C(=C\c2c(C)nn(c2Cl)c3ccccc3)/C(=O)S1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P12 compound treatment 0.241 -0.0113 -0.35 0.264 0.00967 0.35 -0.0016 -0.0032 3122103 ChemDiv3_014422 CC(=O)n1c2sc(nc2c3ccccc13)c4ccncc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P13 compound treatment 0.255 0.00269 0.08 0.271 0.0167 0.61 0.4886 0.7975 3038029 ChemDiv3_014423 CC(C1CC(=O)N(Cc2ccco2)C1=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P14 compound treatment 0.261 0.00869 0.27 0.262 0.00767 0.28 0.3898 0.9999 3122104 ChemDiv3_014424 Cc1ccc(SCC2=NNC(=O)C2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P15 compound treatment 0.261 0.00869 0.27 0.242 -0.0123 -0.45 -0.1252 -0.2384 3122105 ChemDiv3_014425 Oc1ccc(Cl)cc1C(CC(=O)N2CCCCC2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P16 compound treatment 0.278 0.0257 0.8 0.271 0.0167 0.61 0.9979 0.9903 3038032 ChemDiv3_014426 Cc1nn2c(=O)c3ccc(cc3nc2s1)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P17 compound treatment 0.285 0.0327 1.02 0.28 0.0257 0.93 1.3846 0.999 1174453 ChemDiv3_014427 CC(=O)Nc1ccc(NC2SC(=O)NC2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P18 compound treatment 0.156 -0.0963 -3.02 0.128 -0.126 -4.6 -5.3852 -0.979 3038034 ChemDiv3_014428 Cc1ccc(cc1)c2n[nH]c3NC4=C(C(c23)c5ccccc5)C(=O)CC(C)(C)C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P19 compound treatment 0.206 -0.0463 -1.45 0.225 -0.0293 -1.07 -1.7807 -0.9887 3122106 ChemDiv3_014429 CC1CC(=O)C2=C(C1)Nc3ncnn3C2c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P20 compound treatment 0.248 -0.00431 -0.14 0.242 -0.0123 -0.45 -0.413 -0.8808 3122107 ChemDiv3_014430 Cc1cc(C)cc(c1)N2C(N=C(N)N=C2N)c3cccc(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P21 compound treatment 0.279 0.0267 0.84 0.25 -0.00433 -0.16 0.4793 0.5636 3038092 ChemDiv3_014431 CC1=CC2=NC(N=C(C)N2C=C1)(C(F)(F)F)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P22 compound treatment 0.199 -0.0533 -1.67 0.273 0.0187 0.68 -0.6998 -0.3883 3122108 ChemDiv3_014432 CCNc1c(NC(=O)CC2(CC3CC4CC(C3)C2)C4)c(=O)oc5ccccc15 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P23 mock treatment 0.265 0.0127 0.4 0.256 0.00167 0.06 0.3238 0.8058 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2041 P24 positive control 0.0 -0.252 -7.9 0.001 -0.253 -9.22 -12.1093 -0.997 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A01 compound treatment 0.26 0.015 0.47 0.246 0.00907 0.33 0.5656 0.9851 3122109 ChemDiv3_014433 Oc1c(NC(=O)CC2(CC3CC4CC(C3)C2)C4)c(=O)oc5ccccc15 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A02 compound treatment 0.24 -0.005 -0.16 0.234 -0.00293 -0.11 -0.1862 -0.9826 3038095 ChemDiv3_014434 COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c4oc5ccccc5c4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A03 compound treatment 0.27 0.025 0.78 0.267 0.0301 1.09 1.3277 0.9865 3122292 ChemDiv3_014435 OC(=O)c1ccc(Cn2nc(ccc2=O)N3CCCCC3)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A04 compound treatment 0.214 -0.031 -0.97 0.224 -0.0129 -0.47 -1.0194 -0.9448 3038097 ChemDiv3_014436 C(Nc1noc2ccccc12)Nc3noc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A05 compound treatment 0.25 0.005 0.16 0.239 0.00207 0.08 0.1639 0.9436 3122293 ChemDiv3_014437 Cc1ccc(cc1)S(=O)(=O)c2cc3cc(ccc3oc2=O)C(=O)Nc4ccc(C)c(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A06 compound treatment 0.209 -0.036 -1.13 0.235 -0.00193 -0.07 -0.8469 -0.7498 3038099 ChemDiv3_014438 COc1ccc(NC(=O)C(C)Oc2ccc3c(cc(=O)oc3c2)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A07 compound treatment 0.228 -0.017 -0.53 0.264 0.0271 0.99 0.3205 0.2861 3122294 ChemDiv3_014439 CCNc1cc(N(C)C)c2noc3-c4ccccc4C(=O)c1c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A08 compound treatment 0.253 0.008 0.25 0.249 0.0121 0.44 0.4878 0.9645 3122295 ChemDiv3_014440 Cc1nnc(SCC(=O)NC2CCCCC2)nc1O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A09 compound treatment 0.268 0.023 0.72 0.253 0.0161 0.59 0.9229 0.9947 3038100 ChemDiv3_014441 CN(C)c1nc2cc3c(C)c(oc3cc2s1)C(=O)N4CCC(CC4)C(=O)N5CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A10 compound treatment 0.239 -0.006 -0.19 0.247 0.0101 0.37 0.1263 0.3067 3122296 ChemDiv3_014442 CCCCC(CC)CN1CC(=O)C(=C1N)c2nc3ccccc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A11 compound treatment 0.251 0.006 0.19 0.259 0.0221 0.8 0.701 0.8495 3122297 ChemDiv3_014443 CCOC(=O)C1=C(C)NC(CS1)C(=O)NCCCN2CC(C)CC(C)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A12 compound treatment 0.227 -0.018 -0.56 0.196 -0.0409 -1.49 -1.4525 -0.9115 1492617 ChemDiv3_014444 O=C(Nc1ccc(cc1)c2ccccc2)C3=C4Nc5ccccc5N4CCC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A13 compound treatment 0.261 0.016 0.5 0.265 0.0281 1.02 1.0769 0.9462 3122298 ChemDiv3_014445 CCCN(CCC)C(=O)CSc1nc2cccnc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A14 compound treatment 0.252 0.007 0.22 0.248 0.0111 0.4 0.4399 0.959 3038102 ChemDiv3_014446 CCOc1nc2n(C)cnc2c(=O)n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A15 compound treatment 0.258 0.013 0.41 0.263 0.0261 0.95 0.959 0.9286 3122299 ChemDiv3_014447 CCOC(=O)N1CCC(CC1)Nc2nc3ccc(Cl)cc3n4cnnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A16 compound treatment 0.254 0.009 0.28 0.246 0.00907 0.33 0.4327 0.9969 3122300 ChemDiv3_014448 O=C(NCc1nc(no1)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A17 compound treatment 0.207 -0.038 -1.19 0.216 -0.0209 -0.76 -1.3804 -0.9768 3038104 ChemDiv3_014449 CCn1c(cc2oc3ccccc3c12)C(=O)NCCCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A18 compound treatment 0.252 0.007 0.22 0.237 6.67E-5 0.0 0.1567 0.7149 3122301 ChemDiv3_014450 CCOc1ccc(cc1)N2CC(CC2=O)c3nc4ccccc4n3CCCc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A19 compound treatment 0.272 0.027 0.85 0.26 0.0231 0.84 1.1917 1.0 3038105 ChemDiv3_014451 COCc1nc2cc(C)ccc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A20 compound treatment 0.252 0.007 0.22 0.268 0.0311 1.13 0.9549 0.8287 3122302 ChemDiv3_014452 FC(F)(F)c1cccc(c1)N2C3CS(=O)(=O)CC3SC2=N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A21 compound treatment 0.225 -0.02 -0.63 0.233 -0.00393 -0.14 -0.5441 -0.8469 3038415 ChemDiv3_014453 Oc1nc2ccccc2cc1CN(C(=O)c3cccc(Cl)c3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A22 compound treatment 0.26 0.015 0.47 0.261 0.0241 0.88 0.9518 0.9573 3038417 ChemDiv3_014454 COc1cccc(c1)c2coc3cc4oc(=O)cc(C)c4cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A23 mock treatment 0.253 0.008 0.25 0.238 0.00107 0.04 0.2046 0.8071 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 A24 positive control 0.002 -0.243 -7.61 0.0 -0.237 -8.63 -11.4808 -0.998 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B01 compound treatment 0.196 -0.049 -1.53 0.198 -0.0389 -1.42 -2.0874 -0.9992 3122303 ChemDiv3_014455 Cc1c(CC(=O)O)c(=O)oc2c(C)c3occ(c4ccc(Br)cc4)c3cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B02 compound treatment 0.262 0.017 0.53 0.258 0.0211 0.77 0.9188 0.9841 3122304 ChemDiv3_014456 CC1=C(SCCO1)C(=O)Nc2ccc(Cl)cc2C(=O)N3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B03 compound treatment 0.228 -0.017 -0.53 0.235 -0.00193 -0.07 -0.4262 -0.7937 3038455 ChemDiv3_014457 COc1cccc(CN2COc3ccc4c(cc(=O)oc4c3C2)c5ccccc5)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B04 compound treatment 0.247 0.002 0.06 0.258 0.0211 0.77 0.5867 0.7623 3122305 ChemDiv3_014458 CN(Cc1csc(C)c1C)Cc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B05 compound treatment 0.256 0.011 0.34 0.253 0.0161 0.59 0.6572 0.9681 3038457 ChemDiv3_014459 Cc1ccc(cc1)n2nnc3c(sc4nc(C)cc(C)c43)c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B06 compound treatment 0.267 0.022 0.69 0.274 0.0371 1.35 1.4415 0.9513 3122306 ChemDiv3_014460 OC(=O)CSCc1csc2CCCCc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B07 compound treatment 0.247 0.002 0.06 0.264 0.0271 0.99 0.7412 0.7505 3038459 ChemDiv3_014461 CN(Cc1ccco1)Cc2cc(=O)oc3cc(C)ccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B08 compound treatment 0.248 0.003 0.09 0.242 0.00507 0.18 0.1969 0.951 3122307 ChemDiv3_014462 CCOC(=O)CC1NCCc2cc(OCC)c(OCC)cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B09 compound treatment 0.257 0.012 0.38 0.25 0.0131 0.48 0.6021 0.9932 1229726 ChemDiv3_014463 CC(C)N(C(=O)CSCc1nc2ccccc2[nH]1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B10 compound treatment 0.255 0.01 0.31 0.244 0.00707 0.26 0.4034 0.9952 3038462 ChemDiv3_014464 NC(=O)c1cc(cs1)S(=O)(=O)NC2CCCCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B11 compound treatment 0.236 -0.009 -0.28 0.246 0.00907 0.33 0.0342 0.0787 3122308 ChemDiv3_014465 CC(C(=O)N1CCc2ccccc12)n3sc4ccccc4c3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B12 compound treatment 0.262 0.017 0.53 0.254 0.0171 0.62 0.8158 0.997 3038466 ChemDiv3_014466 CCc1ccccc1NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B13 compound treatment 0.259 0.014 0.44 0.263 0.0261 0.95 0.9811 0.9384 3122309 ChemDiv3_014467 CC(C)C(=O)Nc1nn2c(nnc2s1)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B14 compound treatment 0.225 -0.02 -0.63 0.225 -0.0119 -0.43 -0.7501 -0.9841 3122310 ChemDiv3_014468 CC1CCCC(NC(=O)Cn2c(cc3ccccc23)c4cccs4)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B15 compound treatment 0.239 -0.006 -0.19 0.246 0.00907 0.33 0.1006 0.2648 3122311 ChemDiv3_014469 CCOc1ccc(CCNc2nnc3c4ccccc4n(CC)c3n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B16 compound treatment 0.234 -0.011 -0.34 0.23 -0.00693 -0.25 -0.4221 -0.9883 3122312 ChemDiv3_014470 CCc1ccc(NC(=O)N(Cc2ccco2)C3CCN(Cc4ccccc4)CC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B17 compound treatment 0.232 -0.013 -0.41 0.229 -0.00793 -0.29 -0.4921 -0.9859 3038504 ChemDiv3_014471 CCc1ccc(NC(=O)CCCn2c(=O)c3cccn3c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B18 compound treatment 0.241 -0.004 -0.13 0.234 -0.00293 -0.11 -0.1641 -0.9969 3122313 ChemDiv3_014472 Cc1ccc(NC(=O)Cn2c(SCc3cccc(c3)C(F)(F)F)nc4cccnc24)cc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B19 compound treatment 0.245 0.0 0.0 0.229 -0.00793 -0.29 -0.2043 -0.7071 3122314 ChemDiv3_014473 CC1CCC(CC1)NC(=O)C2CCCN2S(=O)(=O)c3ccc4[nH]c(nc4c3)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B20 compound treatment 0.252 0.007 0.22 0.264 0.0271 0.99 0.8519 0.8438 3038507 ChemDiv3_014474 CCc1cccc(Nc2ncnc3n4CCCCCc4nc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B21 compound treatment 0.252 0.007 0.22 0.24 0.00307 0.11 0.234 0.951 3122315 ChemDiv3_014475 Cc1ccc2c(CNCCc3ccco3)c(C(=O)O)n(Cc4ccccc4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B22 compound treatment 0.193 -0.052 -1.63 0.193 -0.0439 -1.6 -2.2825 -1.0 3038510 ChemDiv3_014476 Cc1cc(Nc2cccc(c2)C(F)(F)F)nc3ccc(NC(=O)C4COc5ccccc5O4)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B23 mock treatment 0.251 0.006 0.19 0.231 -0.00593 -0.22 -0.0199 -0.0695 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 B24 positive control -0.001 -0.246 -7.7 -0.001 -0.238 -8.66 -11.573 -0.9983 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C01 compound treatment 0.272 0.027 0.85 0.248 0.0111 0.4 0.8828 0.9425 3122316 ChemDiv3_014477 CCNc1c(NC(=O)c2cccs2)c(=O)oc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C02 compound treatment 0.27 0.025 0.78 0.266 0.0291 1.06 1.3019 0.989 3038514 ChemDiv3_014478 O=C(N1CCSC1=S)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C03 compound treatment 0.258 0.013 0.41 0.252 0.0151 0.55 0.6758 0.9892 3122317 ChemDiv3_014479 CCOC(=O)c1c(C(=O)OCC)c2-c3ccccc3Cn2c1c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C04 compound treatment 0.242 -0.003 -0.09 0.245 0.00807 0.29 0.1413 0.4581 3122318 ChemDiv3_014480 CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc2sc3CCCc3c2C(=O)NCC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C05 compound treatment 0.252 0.007 0.22 0.251 0.0141 0.51 0.5172 0.9283 3038518 ChemDiv3_014481 COc1ccc(NC(=O)c2ccc3oc(=O)c(cc3c2)S(=O)(=O)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C06 compound treatment 0.265 0.02 0.63 0.271 0.0341 1.24 1.32 0.9499 1673518 ChemDiv3_014482 COc1ccc(cc1)C(=O)COc2ccc3c(C)c(Cl)c(=O)oc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C07 compound treatment 0.252 0.007 0.22 0.262 0.0251 0.91 0.8004 0.8527 3122507 ChemDiv3_014483 Brc1cc(NCc2ccccc2)c3C(=O)c4ccccc4-c5onc1c53 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C08 compound treatment 0.21 -0.035 -1.1 0.21 -0.0269 -0.98 -1.4684 -0.9985 3038557 ChemDiv3_014484 CC(N1CCn2c(C1)nc3cc(NC(=O)c4cccc(Br)c4)ccc23)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C09 compound treatment 0.234 -0.011 -0.34 0.249 0.0121 0.44 0.0671 0.1202 3122508 ChemDiv3_014485 CSc1ccc(CCNCc2c(C(=O)O)n(Cc3ccc(C=C)cc3)c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C10 compound treatment 0.23 -0.015 -0.47 0.25 0.0131 0.48 0.0043 0.0064 3038560 ChemDiv3_014486 CC(C)c1ccc(cc1)N2CC(=O)C(=C2N)c3nc4ccccc4[nH]3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C11 compound treatment 0.25 0.005 0.16 0.268 0.0311 1.13 0.9106 0.7974 3122509 ChemDiv3_014487 O=C(N1CCCCC1)c2cnn3c4CCCCCc4cnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C12 compound treatment 0.267 0.022 0.69 0.257 0.0201 0.73 1.0038 0.9996 1294026 ChemDiv3_014488 COc1ccc2oc3cc(C)nc(c4ccccc4)c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C13 compound treatment 0.269 0.024 0.75 0.266 0.0291 1.06 1.2798 0.9859 3038564 ChemDiv3_014489 Cc1c(oc2ccc3OC4(CCCC4)C=Cc3c12)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C14 compound treatment 0.223 -0.022 -0.69 0.235 -0.00193 -0.07 -0.5369 -0.7753 3122510 ChemDiv3_014490 CC(Cc1ccccc1)Nc2nc3n(C)cnc3c(=N)n2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C15 compound treatment 0.257 0.012 0.38 0.256 0.0191 0.69 0.7566 0.9584 3122511 ChemDiv3_014491 CCN1CCCC1CNc2nc3ccc(Cl)cc3n4cnnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C16 compound treatment 0.252 0.007 0.22 0.247 0.0101 0.37 0.4142 0.9698 3122512 ChemDiv3_014492 Cc1ccc2oc(cc(=O)c2c1)C(=O)Nc3ccc(C)c(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C17 compound treatment 0.229 -0.016 -0.5 0.247 0.0101 0.37 -0.0951 -0.1532 3038603 ChemDiv3_014493 Cc1n(CC(=O)Nc2ccc(C)cc2)c(C)c3c(=O)n(ncc13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C18 compound treatment 0.177 -0.068 -2.13 0.249 0.0121 0.44 -1.195 -0.5496 3122513 ChemDiv3_014494 O=C([C@@H]1[C@@H]2C[C@@H]3OC(=O)[C@H]1[C@@H]3C2)N(Cc4ccccc4)Cc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C19 compound treatment 0.243 -0.002 -0.06 0.241 0.00407 0.15 0.0604 0.3758 3038606 ChemDiv3_014495 Cc1nnc2sc(SCc3ccccc3)nn2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C20 compound treatment 0.252 0.007 0.22 0.271 0.0341 1.24 1.0321 0.8194 3122514 ChemDiv3_014496 CC(C)C(=O)/N=C/1\SC2CS(=O)(=O)CC2N1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C21 compound treatment 0.247 0.002 0.06 0.231 -0.00593 -0.22 -0.1085 -0.4823 3038609 ChemDiv3_014497 Oc1nc2ccccc2cc1CN(C3CCCCC3)C(=O)c4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C22 compound treatment 0.255 0.01 0.31 0.253 0.0161 0.59 0.6351 0.9571 3122515 ChemDiv3_014498 CCc1cc(=O)oc2cc3occ(c3cc12)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C23 mock treatment 0.257 0.012 0.38 0.235 -0.00193 -0.07 0.2159 0.5648 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 C24 positive control 0.0 -0.245 -7.67 0.001 -0.236 -8.59 -11.4993 -0.9984 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D01 compound treatment 0.262 0.017 0.53 0.247 0.0101 0.37 0.6356 0.9834 3038612 ChemDiv3_014499 COc1ccc(cc1)c2coc3cc4oc(=O)c(CC(=O)O)c(C)c4cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D02 compound treatment 0.239 -0.006 -0.19 0.241 0.00407 0.15 -0.0281 -0.1177 3122516 ChemDiv3_014500 CC1=C(SCCO1)C(=O)Nc2ccc(Cl)cc2C(=O)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D03 compound treatment 0.227 -0.018 -0.56 0.222 -0.0149 -0.54 -0.783 -0.9998 3122517 ChemDiv3_014501 COc1cccc(CN2COc3ccc4c5ccccc5c(=O)oc4c3C2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D04 compound treatment 0.267 0.022 0.69 0.265 0.0281 1.02 1.2098 0.9816 3038616 ChemDiv3_014502 Cc1scc(CN2CCOCC2)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D05 compound treatment 0.256 0.011 0.34 0.254 0.0171 0.62 0.683 0.9613 3038651 ChemDiv3_014503 COCc1cc(C)nc2sc3C(=O)NC4(CCCCC4)Nc3c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D06 compound treatment 0.102 -0.143 -4.48 0.107 -0.13 -4.73 -6.5117 -0.9996 3038655 ChemDiv3_014504 OC(=O)C1=Cc2sc3CCCCc3c2CS1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D07 compound treatment 0.219 -0.026 -0.81 0.255 0.0181 0.66 -0.1105 -0.1056 3122518 ChemDiv3_014505 CC(C)N(Cc1cccs1)Cc2cc(=O)oc3cc(C)ccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D08 compound treatment 0.26 0.015 0.47 0.243 0.00607 0.22 0.4883 0.9408 3038657 ChemDiv3_014506 CSc1ncc(C(=O)O)c(n1)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D09 compound treatment 0.184 -0.061 -1.91 0.253 0.0161 0.59 -0.937 -0.469 3122519 ChemDiv3_014507 CN(C(=O)c1cccc(NC(=O)[C@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)c1)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D10 compound treatment 0.163 -0.082 -2.57 0.248 0.0111 0.4 -1.5307 -0.5889 3122520 ChemDiv3_014508 CC1CCCC(C1C)N(Cc2ccco2)C(=O)NCc3noc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D11 compound treatment 0.224 -0.021 -0.66 0.248 0.0111 0.4 -0.1801 -0.2335 3038663 ChemDiv3_014509 O=c1[nH]c(nc2Oc3ccccc3Cc21)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D12 compound treatment 0.264 0.019 0.59 0.254 0.0171 0.62 0.8601 0.9998 3122521 ChemDiv3_014510 Nc1c(nnn1c2cccc(c2)C(F)(F)F)c3nc(no3)c4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D13 compound treatment 0.253 0.008 0.25 0.257 0.0201 0.73 0.6938 0.8982 3038665 ChemDiv3_014511 CCOc1ccccc1NC(=O)CSc2nc3nccnc3c(=O)n2Cc4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D14 compound treatment 0.227 -0.018 -0.56 0.239 0.00207 0.08 -0.3453 -0.6073 3122522 ChemDiv3_014512 CC1Cn2cc(C(=O)Nc3cccc(F)c3)c(=O)c4c(Cl)ccc(O1)c24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D15 compound treatment 0.231 -0.014 -0.44 0.242 0.00507 0.18 -0.1795 -0.3775 3122523 ChemDiv3_014513 CC1CN(CCCNc2nnc3c4ccccc4n(C)c3n2)CCN1c5cccc(C)c5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D16 compound treatment 0.254 0.009 0.28 0.245 0.00807 0.29 0.407 0.9998 3038700 ChemDiv3_014514 CCN1CCC(CC1)N(Cc2ccco2)C(=O)Nc3cc(C)cc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D17 compound treatment 0.247 0.002 0.06 0.246 0.00907 0.33 0.2777 0.8265 3122524 ChemDiv3_014515 CC(C)NC(=O)CCCn1c(=O)c2cccn2c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D18 compound treatment 0.231 -0.014 -0.44 0.225 -0.0119 -0.43 -0.6172 -1.0 3122525 ChemDiv3_014516 CC(NC(=O)c1ccc(cc1)n2c(C)cc3CCCCc32)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D19 compound treatment 0.248 0.003 0.09 0.238 0.00107 0.04 0.0939 0.9236 3038706 ChemDiv3_014517 Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(nc3c2)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D20 compound treatment 0.247 0.002 0.06 0.267 0.0301 1.09 0.8184 0.7463 3122526 ChemDiv3_014518 Cc1ccc(CNc2ncnc3n4CCCCCc4nc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D21 compound treatment 0.25 0.005 0.16 0.247 0.0101 0.37 0.3699 0.928 3038709 ChemDiv3_014519 CN(Cc1ccccc1)C(=O)Cn2c(=O)c3cccn3c4cccnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D22 compound treatment 0.148 -0.097 -3.04 0.147 -0.0899 -3.27 -4.4633 -0.9993 3122527 ChemDiv3_014520 Cc1cc(Nc2cccc(Cl)c2)nc3ccc(NC(=O)c4ccccn4)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D23 mock treatment 0.258 0.013 0.41 0.234 -0.00293 -0.11 0.2123 0.5045 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 D24 positive control -0.002 -0.247 -7.73 0.0 -0.237 -8.63 -11.5694 -0.9985 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E01 compound treatment 0.266 0.021 0.66 0.245 0.00807 0.29 0.6727 0.934 3038712 ChemDiv3_014521 CCNc1c(NS(=O)(=O)CC)c(=O)oc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E02 compound treatment 0.267 0.022 0.69 0.261 0.0241 0.88 1.1068 0.9929 3122528 ChemDiv3_014522 CC1(C)N=C(Nc2ccccc2)SC1=N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E03 compound treatment 0.253 0.008 0.25 0.255 0.0181 0.66 0.6423 0.9125 3122529 ChemDiv3_014523 CCOC(=O)C1=C(Cn2ccnc2)NC(=O)NC1c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E04 compound treatment 0.221 -0.024 -0.75 0.251 0.0141 0.51 -0.1692 -0.1861 3122530 ChemDiv3_014524 CN(Cc1ccccc1)S(=O)(=O)c2ccc(NC(=O)c3nc(ncc3Cl)S(=O)(=O)C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E05 compound treatment 0.216 -0.029 -0.91 0.216 -0.0209 -0.76 -1.1811 -0.9962 3122531 ChemDiv3_014525 Cc1c(C2CCN(CC2)S(=O)(=O)c3ccc(C)c(C)c3)c4ccccc4n1CC(=O)N5CCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E06 compound treatment 0.233 -0.012 -0.38 0.226 -0.0109 -0.4 -0.5472 -0.9996 3037862 ChemDiv3_014526 COc1ccc(cc1)C2CC(=NCCN2Cc3cccc(C)c3)c4c(O)c5ccccc5oc4=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E07 compound treatment 0.243 -0.002 -0.06 0.259 0.0221 0.8 0.5239 0.65 3122532 ChemDiv3_014527 CC1CCN(CC1)c2cc(N(C)C)c3noc4-c5ccccc5C(=O)c2c43 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E08 compound treatment 0.189 -0.056 -1.75 0.251 0.0141 0.51 -0.8778 -0.4805 3037865 ChemDiv3_014528 CC(=O)N(Cc1nnc2c3ccccc3c(C)nn12)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E09 compound treatment 0.117 -0.128 -4.01 0.237 6.67E-5 0.0 -2.8325 -0.7067 3122533 ChemDiv3_014529 Cc1ccc(cc1C)C(=O)c2cnc3cc4OCOc4cc3c2S(=O)(=O)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E10 compound treatment 0.265 0.02 0.63 0.25 0.0131 0.48 0.7793 0.9908 3122715 ChemDiv3_014530 CC(N1CC(=O)C(=C1N)c2nc3ccccc3[nH]2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E11 compound treatment 0.232 -0.013 -0.41 0.232 -0.00493 -0.18 -0.4149 -0.9324 3037870 ChemDiv3_014531 C(NCc1c[nH]nc1c2ccccc2)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E12 compound treatment 0.223 -0.022 -0.69 0.226 -0.0109 -0.4 -0.7686 -0.966 3122716 ChemDiv3_014532 CN(C)Cc1c(C)n(Cc2ccccc2)c3C(=O)c4ccc(Br)cc4-c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E13 compound treatment 0.252 0.007 0.22 0.259 0.0221 0.8 0.7231 0.8683 3037873 ChemDiv3_014533 OC(=O)C1CCCN(C1)c2ncnc3c2sc4cccc(F)c43 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E14 compound treatment 0.219 -0.026 -0.81 0.238 0.00107 0.04 -0.5482 -0.6726 1603379 ChemDiv3_014534 Cc1ccc(cc1)C(N(Cc2ccco2)C(=O)Cn3nnc4ccccc34)C(=O)NCc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E15 compound treatment 0.235 -0.01 -0.31 0.24 0.00307 0.11 -0.1425 -0.4285 3122717 ChemDiv3_014535 O=C(NCc1ccco1)c2ccc(Cn3c(SCc4ccccc4)nc5ccncc35)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E16 compound treatment 0.243 -0.002 -0.06 0.252 0.0151 0.55 0.3436 0.6223 3037909 ChemDiv3_014536 OC(=O)CNC(=O)C(O)(c1ccccc1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E17 compound treatment 0.224 -0.021 -0.66 0.238 0.00107 0.04 -0.4375 -0.6642 3122718 ChemDiv3_014537 COc1ccc2C3CC(C)(NC(=O)C3S(=O)(=O)c4ccccc4)Oc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E18 compound treatment 0.195 -0.05 -1.57 0.248 0.0111 0.4 -0.8222 -0.5085 3122719 ChemDiv3_014538 O=C([C@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2)N4CCCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E19 compound treatment 0.235 -0.01 -0.31 0.185 -0.0519 -1.89 -1.5585 -0.8131 3037913 ChemDiv3_014539 CC(C)C(=O)Oc1cc(c2ccccc2)c3oc(=O)sc3c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E20 compound treatment 0.248 0.003 0.09 0.236 -9.33E-4 -0.03 0.0424 0.4244 3122720 ChemDiv3_014540 COc1ccc(cc1)N/2C3CS(=O)(=O)CC3S\C2=N/C(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E21 compound treatment 0.256 0.011 0.34 0.165 -0.0719 -2.62 -1.6085 -0.6089 3037915 ChemDiv3_014541 CC(=O)Nc1ccc2n3CCN(Cc3nc2c1)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E22 compound treatment 0.228 -0.017 -0.53 0.245 0.00807 0.29 -0.1687 -0.2775 1430336 ChemDiv3_014542 CCc1c(C)c2cc3c(C)coc3cc2oc1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E23 mock treatment 0.252 0.007 0.22 0.236 -9.33E-4 -0.03 0.131 0.5904 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 E24 positive control 0.0 -0.245 -7.67 0.0 -0.237 -8.63 -11.5251 -0.9983 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F01 compound treatment 0.136 -0.109 -3.41 0.237 6.67E-5 0.0 -2.4118 -0.7066 3037919 ChemDiv3_014543 Cc1c(CC(=O)O)c(=O)oc2cc3oc4CCCCc4c3cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F02 compound treatment 0.272 0.027 0.85 0.261 0.0241 0.88 1.2175 0.9998 3037970 ChemDiv3_014544 CC1=C(SCCO1)C(=O)Nc2ccc(Cl)cc2C(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F03 compound treatment 0.237 -0.008 -0.25 0.254 0.0171 0.62 0.2623 0.3914 3122721 ChemDiv3_014545 COC(=O)Cc1c(C)c2ccc3OCN(Cc4cccc(OC)c4)Cc3c2oc1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F04 compound treatment 0.261 0.016 0.5 0.194 -0.0429 -1.56 -0.7511 -0.4576 3037976 ChemDiv3_014546 Cc1scc(CN2CCC3(CC2)OCCO3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F05 compound treatment 0.254 0.009 0.28 0.224 -0.0129 -0.47 -0.1337 -0.2436 3122722 ChemDiv3_014547 Cc1cc(NCC=C)n2cnnc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F06 compound treatment 0.076 -0.169 -5.29 0.111 -0.126 -4.59 -6.9844 -0.9975 3037979 ChemDiv3_014548 Cc1sc2C=C(SCc2c1C)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F07 compound treatment 0.103 -0.142 -4.45 0.261 0.0241 0.88 -2.5245 -0.557 3122723 ChemDiv3_014549 COc1ccc2oc(=O)cc(CN3CCN(CC3)c4ncccn4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F08 compound treatment 0.19 -0.055 -1.72 0.231 -0.00593 -0.22 -1.3706 -0.7896 3037982 ChemDiv3_014550 CSc1nc(nc2Oc3c(C)ncc(CO)c3Cc12)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F09 compound treatment 0.254 0.009 0.28 0.245 0.00807 0.29 0.407 0.9998 3122724 ChemDiv3_014551 O=C(Nc1nnc(s1)N2CCCCC2)NC3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F10 compound treatment 0.261 0.016 0.5 0.251 0.0141 0.51 0.7164 0.9999 3122725 ChemDiv3_014552 CC1Cc2cc(ccc2N1C(=O)C3CC3)S(=O)(=O)N(CC=C)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F11 compound treatment 0.219 -0.026 -0.81 0.197 -0.0399 -1.45 -1.6039 -0.9624 3037986 ChemDiv3_014553 Cn1nc(C(=O)NCc2ccco2)c3CSc4ccccc4-c31 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F12 compound treatment 0.249 0.004 0.13 0.177 -0.0599 -2.18 -1.4545 -0.6654 3122726 ChemDiv3_014554 Cc1ccc(Cl)cc1n2nnc(c2N)c3nc(no3)c4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F13 compound treatment 0.266 0.021 0.66 0.194 -0.0429 -1.56 -0.6404 -0.3776 3038036 ChemDiv3_014555 CCn1c2ccccc2c3nnc(nc13)N4CCC(CC4)C(=O)N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F14 compound treatment 0.239 -0.006 -0.19 0.25 0.0131 0.48 0.2036 0.398 3122727 ChemDiv3_014556 O=C(NC1(CC2CC3CC(C2)C1)C3)N4CCC(CN5CCCCC5)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F15 compound treatment 0.178 -0.067 -2.1 0.258 0.0211 0.77 -0.9411 -0.4213 3038040 ChemDiv3_014557 FC(F)(F)c1cccc(Cn2ccn(c3cccc(Cl)c3)c(=O)c2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F16 compound treatment 0.192 -0.053 -1.66 0.245 0.00807 0.29 -0.9658 -0.5731 3122728 ChemDiv3_014558 CCN1CCC(CC1)N(Cc2ccco2)C(=O)Nc3cccc(c3)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F17 compound treatment 0.248 0.003 0.09 0.236 -9.33E-4 -0.03 0.0424 0.4244 3122729 ChemDiv3_014559 CC(NC(=O)CCCn1c(=O)c2cccn2c3ccccc13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F18 compound treatment 0.254 0.009 0.28 0.204 -0.0329 -1.2 -0.6486 -0.5266 3038047 ChemDiv3_014560 CCOC(=O)N1CCC(CC1)NS(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F19 compound treatment 0.229 -0.016 -0.5 0.185 -0.0519 -1.89 -1.6914 -0.8646 3122730 ChemDiv3_014561 O=C(NCc1ccccc1)C2CCCN(C2)S(=O)(=O)c3ccc4[nH]c(nc4c3)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F20 compound treatment 0.252 0.007 0.22 0.269 0.0321 1.17 0.9806 0.8254 3038050 ChemDiv3_014562 C(Cc1ccsc1)Nc2ncnc3n4CCCCCc4nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F21 compound treatment 0.252 0.007 0.22 0.253 0.0161 0.59 0.5687 0.9103 3122731 ChemDiv3_014563 CNC(=O)Cn1c(=O)c2cccn2c3cccnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F22 compound treatment 0.189 -0.056 -1.75 0.246 0.00907 0.33 -1.0065 -0.5641 3038054 ChemDiv3_014564 CCc1nnc(NC(=O)c2nc(c3ccc(Cl)cc3)n4CCCCCc24)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F23 mock treatment 0.192 -0.053 -1.66 0.24 0.00307 0.11 -1.0946 -0.658 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 F24 positive control 0.001 -0.244 -7.64 0.0 -0.237 -8.63 -11.503 -0.9982 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G01 compound treatment 0.267 0.022 0.69 0.25 0.0131 0.48 0.8236 0.9837 3122732 ChemDiv3_014565 CCn1c(=O)c(O)nc2c(=O)oc3ccccc3c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G02 compound treatment 0.276 0.031 0.97 0.267 0.0301 1.09 1.4605 0.9982 3122733 ChemDiv3_014566 Clc1ccc(OCc2nc3c4cnn(c5ccc(Cl)cc5)c4ncn3n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G03 compound treatment 0.273 0.028 0.88 0.132 -0.105 -3.82 -2.0817 -0.531 3040359 ChemDiv3_014567 CCC(C)NS(=O)(=O)c1ccc2NC(=O)Cc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G04 compound treatment 0.266 0.021 0.66 0.271 0.0341 1.24 1.3421 0.9559 3040360 ChemDiv3_014568 CSc1ncc(Cl)c(n1)C(=O)Oc2ccccc2Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G05 compound treatment 0.259 0.014 0.44 0.261 0.0241 0.88 0.9296 0.9488 3040361 ChemDiv3_014569 C1CN2C(N2C1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G06 compound treatment 0.187 -0.058 -1.82 0.262 0.0251 0.91 -0.6389 -0.3143 3040362 ChemDiv3_014570 Clc1ccc(CN(Cc2ccco2)C(=O)c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G07 compound treatment 0.255 0.01 0.31 0.273 0.0361 1.31 1.15 0.8518 3040363 ChemDiv3_014571 COc1ccc(cc1OC)C2=NOC(C2)C(=O)N3CC4(C)CC3CC(C)(C)C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G08 compound treatment 0.159 -0.086 -2.69 0.244 0.00707 0.26 -1.7223 -0.6366 3040364 ChemDiv3_014572 Cc1nn2c(CN(C(=O)c3ccccc3)c4ccccc4)nnc2c5ccccc15 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G09 compound treatment 0.247 0.002 0.06 0.231 -0.00593 -0.22 -0.1085 -0.4823 3040365 ChemDiv3_014573 CCc1ccc(cc1)S(=O)(=O)c2c(cnc3cc4OCCOc4cc23)C(=O)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G10 compound treatment 0.273 0.028 0.88 0.184 -0.0529 -1.93 -0.7429 -0.3508 3122734 ChemDiv3_014574 NC1=C(C(=O)CN1CC=C)c2nc3ccccc3[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G11 compound treatment 0.255 0.01 0.31 0.141 -0.0959 -3.49 -2.2486 -0.6411 3122735 ChemDiv3_014575 O=C(NCc1ccccc1)c2cc(c(s2)N3CCOCC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G12 compound treatment 0.249 0.004 0.13 0.229 -0.00793 -0.29 -0.1157 -0.3674 3040366 ChemDiv3_014576 Nc1c2CCCCCc2nc3ccn(c4ccccc4)c(=O)c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G13 compound treatment 0.274 0.029 0.91 0.264 0.0271 0.99 1.339 0.9992 3122736 ChemDiv3_014577 CCC(C(=O)O)n1nc(C)c2sc3ccccc3c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G14 compound treatment 0.239 -0.006 -0.19 0.245 0.00807 0.29 0.0748 0.2146 1735091 ChemDiv3_014578 CCC(=O)c1c(C)nc2n(Cc3ccccc3)c4ccccc4n12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G15 compound treatment 0.135 -0.11 -3.44 0.25 0.0131 0.48 -2.0992 -0.6037 3122737 ChemDiv3_014579 Cc1c(CNC2CCCC2)c(C(=O)O)c(C)n1Cc3ccccc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G16 compound treatment 0.262 0.017 0.53 0.277 0.0401 1.46 1.408 0.9067 3122738 ChemDiv3_014580 CCOc1ccc(cc1OCC)c2nonc2NC(=O)c3oc4cc(C)c(Cl)cc4c3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G17 compound treatment 0.241 -0.004 -0.13 0.231 -0.00593 -0.22 -0.2413 -0.9664 3040367 ChemDiv3_014581 CC(C)c1ccc(cc1)S(=O)(=O)C2C3CC(C)(Oc4ccccc34)N(C)C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G18 compound treatment 0.265 0.02 0.63 0.127 -0.11 -4.0 -2.3876 -0.5893 3122739 ChemDiv3_014582 CN(C(=O)[C@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2)c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G19 compound treatment 0.264 0.019 0.59 0.255 0.0181 0.66 0.8859 0.9987 3040368 ChemDiv3_014583 Cc1ccc2occ(CC(=O)Nc3nc4ccc(cc4s3)S(=O)(=O)C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G20 compound treatment 0.259 0.014 0.44 0.271 0.0341 1.24 1.1871 0.9023 3122740 ChemDiv3_014584 CCc1cc(=O)oc2cc(C)c3c(coc3c12)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G21 compound treatment 0.119 -0.126 -3.95 0.267 0.0301 1.09 -2.0158 -0.4923 3040369 ChemDiv3_014585 CN(Cc1nc2ccccc2n1C)C(=O)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G22 compound treatment 0.236 -0.009 -0.28 0.23 -0.00693 -0.25 -0.3778 -0.9985 3122741 ChemDiv3_014586 CCc1c(C)c2cc3c(coc3cc2oc1=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G23 mock treatment 0.265 0.02 0.63 0.232 -0.00493 -0.18 0.3158 0.4847 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 G24 positive control 0.0 -0.245 -7.67 0.001 -0.236 -8.59 -11.4993 -0.9984 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H01 compound treatment 0.252 0.007 0.22 0.2 -0.0369 -1.34 -0.7959 -0.5841 1263075 ChemDiv3_014587 O=c1oc2cc3occ(c4ccccc4)c3cc2c5CCCc51 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H02 compound treatment 0.241 -0.004 -0.13 0.146 -0.0909 -3.31 -2.4298 -0.7333 3040370 ChemDiv3_014588 COc1ccc(CCNC(=O)c2ccc(Cl)cc2NC(=O)C3=C(C)OCCS3)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H03 compound treatment 0.264 0.019 0.59 0.264 0.0271 0.99 1.1176 0.9708 3122916 ChemDiv3_014589 CCCCc1cc(=O)oc2c3CN(Cc4ccc(OC)c(OC)c4)COc3c(Cl)cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H04 compound treatment 0.254 0.009 0.28 0.25 0.0131 0.48 0.5357 0.9688 3040371 ChemDiv3_014590 CCN1CCN(Cc2csc(C)c2C)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H05 compound treatment 0.158 -0.087 -2.72 0.246 0.00907 0.33 -1.6929 -0.6169 3122917 ChemDiv3_014591 FC(F)(F)c1cccc(c1)n2cnnn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H06 compound treatment 0.243 -0.002 -0.06 0.269 0.0321 1.17 0.7813 0.6682 3040372 ChemDiv3_014592 Cc1scc(CSCC(=O)O)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H07 compound treatment 0.211 -0.034 -1.06 0.218 -0.0189 -0.69 -1.2403 -0.9779 3122918 ChemDiv3_014593 CCOc1ccc(cc1)N(C)Cc2cc(=O)oc3ccc(OC)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H08 compound treatment 0.231 -0.014 -0.44 0.205 -0.0319 -1.16 -1.1322 -0.9111 3122919 ChemDiv3_014594 O=c1n(Cc2ccccc2)c(=O)c3oc4ccccc4c3n1Cc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H09 compound treatment 0.227 -0.018 -0.56 0.12 -0.117 -4.26 -3.4092 -0.7938 3040373 ChemDiv3_014595 CCc1ccccc1NC(=O)NCc2c(sc3CCCCc23)n4cccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H10 compound treatment 0.274 0.029 0.91 0.22 -0.0169 -0.62 0.2061 0.1878 3122920 ChemDiv3_014596 CSc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3N(C(C)Cc3c2)C(=O)C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H11 compound treatment 0.232 -0.013 -0.41 0.225 -0.0119 -0.43 -0.5951 -0.9995 3040374 ChemDiv3_014597 Cn1nc(C(=O)N(Cc2ccco2)C3CCCCC3)c4CSc5ccccc5-c41 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H12 compound treatment 0.266 0.021 0.66 0.26 0.0231 0.84 1.0589 0.9927 3122921 ChemDiv3_014598 Cn1c(=O)c2sccc2n3c(CCCC(=O)Nc4ccccc4)nnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H13 compound treatment 0.19 -0.055 -1.72 0.246 0.00907 0.33 -0.9844 -0.5613 3122922 ChemDiv3_014599 CCn1c2ccccc2c3nnc(nc13)N4CCc5ccccc5C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H14 compound treatment 0.106 -0.139 -4.35 0.257 0.0201 0.73 -2.5611 -0.5803 3040375 ChemDiv3_014600 CCCN(CCC)C(=O)CSc1nnc(c2cc3sccc3n2C)n1c4c(C)cc(C)cc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H15 compound treatment 0.243 -0.002 -0.06 0.25 0.0131 0.48 0.2921 0.6088 3122923 ChemDiv3_014601 O=C(NCCOC1(CC2CC3CC(C2)C1)C3)c4nc(no4)c5cccnc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H16 compound treatment 0.244 -0.001 -0.03 0.238 0.00107 0.04 0.0053 0.1067 3122924 ChemDiv3_014602 CCN1CCC(CC1)N(Cc2cccc(OC)c2)C(=O)NC3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H17 compound treatment 0.255 0.01 0.31 0.106 -0.131 -4.77 -3.1497 -0.6592 3040376 ChemDiv3_014603 O=C(CCCn1c(=O)c2cccn2c3ccccc13)NCC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H18 compound treatment 0.245 0.0 0.0 0.241 0.00407 0.15 0.1047 0.7071 3122925 ChemDiv3_014604 CCOC(=O)c1cc(C)n(c1C)c2ccc(cc2)C(=O)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H19 compound treatment 0.236 -0.009 -0.28 0.237 6.67E-5 0.0 -0.1976 -0.701 3040377 ChemDiv3_014605 CCC(Sc1nncn2c3ccsc3cc12)C(=O)Nc4ccccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H20 compound treatment 0.103 -0.142 -4.45 0.243 0.00607 0.22 -2.988 -0.6712 3122926 ChemDiv3_014606 CC(Sc1ncc(c(N)n1)S(=O)(=O)c2ccccc2)C(=O)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H21 compound treatment 0.25 0.005 0.16 0.256 0.0191 0.69 0.6016 0.8453 3122927 ChemDiv3_014607 CN(Cc1ccccc1)C(=O)CCCn2c(=O)c3cccn3c4cccnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H22 compound treatment 0.18 -0.065 -2.04 0.16 -0.0769 -2.8 -3.42 -0.9877 3040378 ChemDiv3_014608 Cc1sc2C=C(SCc2c1C)C(=O)Nc3cccc(C)c3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H23 mock treatment 0.257 0.012 0.38 0.096 -0.141 -5.13 -3.3629 -0.6536 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 H24 positive control 0.0 -0.245 -7.67 0.0 -0.237 -8.63 -11.5251 -0.9983 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I01 compound treatment 0.268 0.023 0.72 0.117 -0.12 -4.37 -2.5786 -0.5826 3122928 ChemDiv3_014609 COC(=O)c1nnn(c1C(=O)OC)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I02 compound treatment 0.272 0.027 0.85 0.264 0.0271 0.99 1.2947 0.9971 3040379 ChemDiv3_014610 Clc1ccc(cc1)n2ncc3c4nc(nn4cnc23)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I03 compound treatment 0.277 0.032 1.0 0.272 0.0351 1.28 1.6114 0.9928 3122929 ChemDiv3_014611 O=C1Cc2cc(ccc2N1)S(=O)(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I04 compound treatment 0.165 -0.08 -2.51 0.261 0.0241 0.88 -1.1517 -0.434 3122930 ChemDiv3_014612 CCOC(=O)Cn1c2SC3C4CCC(C4)C3C(c2sc1=O)c5ccc(Cl)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I05 compound treatment 0.223 -0.022 -0.69 0.254 0.0171 0.62 -0.0477 -0.0514 3040380 ChemDiv3_014613 CCOc1ccc(cc1)N2C(=O)C3C(N4CCCN4C3C2=O)c5ccc(F)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I06 compound treatment 0.252 0.007 0.22 0.273 0.0361 1.31 1.0836 0.8139 3122931 ChemDiv3_014614 Cc1ccc(CN(Cc2ccco2)C(=O)c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I07 compound treatment 0.248 0.003 0.09 0.241 0.00407 0.15 0.1711 0.9759 3122932 ChemDiv3_014615 COc1cccc2Cc3c(SCC(=O)N(C)c4ccccc4)nc(nc3Oc12)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I08 compound treatment 0.229 -0.016 -0.5 0.148 -0.0889 -3.24 -2.644 -0.8069 3040381 ChemDiv3_014616 CCCCN1C(c2c(n[nH]c2C1=O)c3ccccc3O)c4cccc(O)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I09 compound treatment 0.231 -0.014 -0.44 0.169 -0.0679 -2.47 -2.0591 -0.8197 3122933 ChemDiv3_014617 CCOc1ccc(cc1)S(=O)(=O)c2c(cnc3ccc(F)cc23)C(=O)c4ccc(C)c(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I10 compound treatment 0.256 0.011 0.34 0.196 -0.0409 -1.49 -0.8103 -0.5297 3040382 ChemDiv3_014618 NC1=C(C(=O)CN1C2CCCCCC2)c3nc4ccccc4[nH]3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I11 compound treatment 0.254 0.009 0.28 0.259 0.0221 0.8 0.7674 0.9013 3122934 ChemDiv3_014619 OC(=O)c1cnn(c1n2cccc2CNCc3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I12 compound treatment 0.255 0.01 0.31 0.25 0.0131 0.48 0.5578 0.9794 3040383 ChemDiv3_014620 COc1ccc2n3CCN=C(N(C)C)c3c(C#N)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I13 compound treatment 0.211 -0.034 -1.06 0.28 0.0431 1.57 0.356 0.1878 3122935 ChemDiv3_014621 Brc1ccc(cc1)S(=O)Cc2ccc(o2)C(=O)NC3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I14 compound treatment 0.245 0.0 0.0 0.257 0.0201 0.73 0.5167 0.7071 1505736 ChemDiv3_014622 CCN(CC)CCn1c2nc(c(C(=O)CC)n2c3ccccc13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I15 compound treatment 0.239 -0.006 -0.19 0.252 0.0151 0.55 0.2551 0.4399 3122936 ChemDiv3_014623 Cc1c(CNCCc2c[nH]c3ccccc23)c(C(=O)O)c(C)n1Cc4ccc(F)cc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I16 compound treatment 0.262 0.017 0.53 0.127 -0.11 -4.0 -2.454 -0.6077 3122937 ChemDiv3_014624 CCCCC1CCC(CC1)C(=O)Nc2nonc2c3ccc(OCC)c(OCC)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I17 compound treatment 0.251 0.006 0.19 0.227 -0.00993 -0.36 -0.1229 -0.3015 3040384 ChemDiv3_014625 CCc1ccccc1N2CC(CC2=O)c3nc4ccccc4n3CCc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I18 compound treatment 0.262 0.017 0.53 0.257 0.0201 0.73 0.8931 0.9879 3122938 ChemDiv3_014626 O=C([C@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I19 compound treatment 0.204 -0.041 -1.28 0.238 0.00107 0.04 -0.8804 -0.6854 3040385 ChemDiv3_014627 CC(C)COC(=O)c1sc(NC(=O)Cc2coc3cc(C)cc(C)c23)nc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I20 compound treatment 0.248 0.003 0.09 0.276 0.0391 1.42 1.0723 0.7522 3122939 ChemDiv3_014628 Cc1ccc(cc1)S(=O)(=O)N(CC=C)c2nccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I21 compound treatment 0.257 0.012 0.38 0.261 0.0241 0.88 0.8853 0.9286 3122940 ChemDiv3_014629 COc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)Nc3nc4CCCCc4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I22 compound treatment 0.269 0.024 0.75 0.183 -0.0539 -1.96 -0.8572 -0.4077 3040386 ChemDiv3_014630 Cc1c(CCC(=O)O)c(=O)oc2cc3occ(c3cc12)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I23 mock treatment 0.255 0.01 0.31 0.23 -0.00693 -0.25 0.0429 0.1067 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 I24 positive control -0.002 -0.247 -7.73 0.001 -0.236 -8.59 -11.5436 -0.9986 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J01 compound treatment 0.267 0.022 0.69 0.254 0.0171 0.62 0.9265 0.9987 3122941 ChemDiv3_014631 Cc1c2occ(c2cc3c4CCCCc4c(=O)oc13)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J02 compound treatment 0.265 0.02 0.63 0.261 0.0241 0.88 1.0625 0.9864 3122942 ChemDiv3_014632 CC(C)Oc1ccc(CNC(=O)c2ccc(Cl)cc2NC(=O)C3=C(C)OCCS3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J03 compound treatment 0.21 -0.035 -1.1 0.265 0.0281 1.02 -0.0523 -0.0349 3040387 ChemDiv3_014633 CCc1cc(=O)oc2c(C)c3OCN(Cc4ccccc4)Cc3cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J04 compound treatment 0.2 -0.045 -1.41 0.258 0.0211 0.77 -0.454 -0.283 3040388 ChemDiv3_014634 Cc1cc(CN2CCc3ccccc3C2)cs1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J05 compound treatment 0.218 -0.027 -0.85 0.245 0.00807 0.29 -0.3901 -0.4359 3122943 ChemDiv3_014635 Cc1cccc(c1)n2nnc(n2)c3ccc(cc3)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J06 compound treatment 0.274 0.029 0.91 0.28 0.0431 1.57 1.751 0.9663 3040389 ChemDiv3_014636 CC(C)NC(=O)CSCc1csc2CCCCc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J07 compound treatment 0.217 -0.028 -0.88 0.196 -0.0409 -1.49 -1.6739 -0.968 3123121 ChemDiv3_014637 COc1ccc2oc(=O)cc(CN(C)c3c(C)cc(C)cc3C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J08 compound treatment 0.251 0.006 0.19 0.264 0.0271 0.99 0.8297 0.827 3123122 ChemDiv3_014638 CCc1ccc(NC(=O)Cn2c(=O)n(C(C)C)c(=O)c3oc4ccccc4c23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J09 compound treatment 0.226 -0.019 -0.59 0.221 -0.0159 -0.58 -0.8309 -0.9999 3040390 ChemDiv3_014639 CCc1ccc(CN(Cc2c[nH]nc2c3ccc(OC)cc3)C(=O)Nc4ccc5OCCOc5c4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J10 compound treatment 0.271 0.026 0.81 0.251 0.0141 0.51 0.9379 0.975 3123123 ChemDiv3_014640 CCc1ccccc1NC(=O)CCNS(=O)(=O)c2ccc3N(C(C)Cc3c2)C(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J11 compound treatment 0.241 -0.004 -0.13 0.242 0.00507 0.18 0.0419 0.1878 3040391 ChemDiv3_014641 CC(=O)Nc1nn2c(nnc2s1)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J12 compound treatment 0.234 -0.011 -0.34 0.264 0.0271 0.99 0.4533 0.4342 3123124 ChemDiv3_014642 CNC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J13 compound treatment 0.228 -0.017 -0.53 0.263 0.0261 0.95 0.2947 0.2708 3123125 ChemDiv3_014643 CCN(CCCNc1nnc2c3ccccc3n(CC)c2n1)c4cccc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J14 compound treatment 0.181 -0.064 -2.0 0.218 -0.0189 -0.69 -1.9046 -0.8987 3040443 ChemDiv3_014644 Cc1ccc(C)c(c1)n2c(SCc3ccc(C#N)cc3)nnc2c4cc5sccc5n4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J15 compound treatment 0.253 0.008 0.25 0.236 -9.33E-4 -0.03 0.1531 0.6056 3040444 ChemDiv3_014645 CC1CCCCN1S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J16 compound treatment 0.246 0.001 0.03 0.198 -0.0389 -1.42 -0.9803 -0.6913 3040445 ChemDiv3_014646 CCN1CCC(CC1)N(Cc2ccc(F)cc2)C(=O)NC3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J17 compound treatment 0.232 -0.013 -0.41 0.24 0.00307 0.11 -0.2089 -0.4949 3040446 ChemDiv3_014647 CN(C1CCCCC1)S(=O)(=O)c2cc3OCC(=O)Nc3cc2Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J18 compound treatment 0.212 -0.033 -1.03 0.257 0.0201 0.73 -0.214 -0.1691 3040447 ChemDiv3_014648 CCOc1ccc(CCNc2ncnc3n4CCCCCc4nc23)cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J19 compound treatment 0.261 0.016 0.5 0.259 0.0221 0.8 0.9224 0.9742 3040448 ChemDiv3_014649 CCCNC(=O)C1CCCN(C1)S(=O)(=O)N2CCC3(CC2)OCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J20 compound treatment 0.233 -0.012 -0.38 0.264 0.0271 0.99 0.4312 0.4088 3123126 ChemDiv3_014650 CCc1ccc(NC(=O)CSc2ncc(c(N)n2)S(=O)(=O)c3ccc(cc3)C(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J21 compound treatment 0.256 0.011 0.34 0.221 -0.0159 -0.58 -0.1667 -0.247 3123127 ChemDiv3_014651 Fc1ccccc1NC(=O)CCCn2c(=O)c3cccn3c4cccnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J22 compound treatment 0.211 -0.034 -1.06 0.194 -0.0429 -1.56 -1.8582 -0.9825 3040449 ChemDiv3_014652 COc1ccc(CNC(=O)C2=Cc3sc(C)c(C)c3CS2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J23 mock treatment 0.209 -0.036 -1.13 0.231 -0.00593 -0.22 -0.9499 -0.8276 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 J24 positive control 0.0 -0.245 -7.67 0.0 -0.237 -8.63 -11.5251 -0.9983 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K01 compound treatment 0.257 0.012 0.38 0.25 0.0131 0.48 0.6021 0.9932 3123128 ChemDiv3_014653 CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccco3)/C(=N)N12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K02 compound treatment 0.274 0.029 0.91 0.27 0.0331 1.2 1.4935 0.9903 3040450 ChemDiv3_014654 CCOC(=O)Nc1noc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K03 compound treatment 0.187 -0.058 -1.82 0.26 0.0231 0.84 -0.6903 -0.345 3123129 ChemDiv3_014655 CCOC(=O)C1=C(CNCc2ccccc2)NC(=O)NC1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K04 compound treatment 0.218 -0.027 -0.85 0.273 0.0361 1.31 0.3308 0.2118 1506560 ChemDiv3_014656 Cc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)c(C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K05 compound treatment 0.204 -0.041 -1.28 0.247 0.0101 0.37 -0.6486 -0.4858 3123130 ChemDiv3_014657 Cc1ccc(s1)C(O)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K06 compound treatment 0.23 -0.015 -0.47 0.211 -0.0259 -0.94 -0.9998 -0.948 3123131 ChemDiv3_014658 Cc1c(oc2c(C)c(C)ccc12)C(=O)N(Cc3ccco3)Cc4ccccc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K07 compound treatment 0.256 0.011 0.34 0.258 0.0211 0.77 0.786 0.9347 3040451 ChemDiv3_014659 CCOC(=O)c1oc2ccc3nc(sc3c2c1C)N(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K08 compound treatment 0.265 0.02 0.63 0.194 -0.0429 -1.56 -0.6626 -0.3934 1055095 ChemDiv3_014660 CS(=O)(=O)n1cnc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K09 compound treatment 0.22 -0.025 -0.78 0.219 -0.0179 -0.65 -1.0153 -0.9959 3123132 ChemDiv3_014661 CCc1cc2n(Cc3ccc(Br)cc3F)c(cc2s1)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K10 compound treatment 0.283 0.038 1.19 0.27 0.0331 1.2 1.6928 1.0 3040452 ChemDiv3_014662 CC(C)CNS(=O)(=O)C1CCS(=O)(=O)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K11 compound treatment 0.248 0.003 0.09 0.262 0.0251 0.91 0.7118 0.7758 3123133 ChemDiv3_014663 COc1ccccc1N2C(=O)C3CSC(N3C2=O)c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K12 compound treatment 0.191 -0.054 -1.69 0.232 -0.00493 -0.18 -1.3227 -0.7778 1145036 ChemDiv3_014664 OC(=O)c1ccn2c(C(=O)c3ccccc3)c(cc2c1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K13 compound treatment 0.271 0.026 0.81 0.266 0.0291 1.06 1.3241 0.9916 3123134 ChemDiv3_014665 CCC(C)NC(=O)c1ccc(CS(=O)Cc2ccc(C)cc2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K14 compound treatment 0.239 -0.006 -0.19 0.22 -0.0169 -0.62 -0.5688 -0.8825 3123135 ChemDiv3_014666 COc1ccc(OCC(=O)N(Cc2nc(no2)c3ccccc3)C4CCCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K15 compound treatment 0.252 0.007 0.22 0.127 -0.11 -4.0 -2.6754 -0.6674 3040453 ChemDiv3_014667 Cc1c(CNC2CCCc3ccccc23)c(C(=O)O)c(C)n1Cc4c(F)cccc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K16 compound treatment 0.263 0.018 0.56 0.259 0.0221 0.8 0.9667 0.985 3123136 ChemDiv3_014668 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)N2CCCC(C2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K17 compound treatment 0.217 -0.028 -0.88 0.221 -0.0159 -0.58 -1.0302 -0.9799 3123137 ChemDiv3_014669 Clc1ccc(cc1)N2CC(CC2=O)c3nc4ccccc4n3C/C=C/c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K18 compound treatment 0.198 -0.047 -1.47 0.259 0.0221 0.8 -0.4725 -0.2818 3040454 ChemDiv3_014670 CN(C(=O)[C@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2)c4ccccc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K19 compound treatment 0.227 -0.018 -0.56 0.226 -0.0109 -0.4 -0.6801 -0.9855 3123138 ChemDiv3_014671 Cc1cc(C)c2c(CC(=O)Nc3c(oc4ccccc34)C(=O)Nc5cccc(Cl)c5)coc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K20 compound treatment 0.255 0.01 0.31 0.272 0.0351 1.28 1.1243 0.8552 1613577 ChemDiv3_014672 CCSc1nnc2c(=O)[nH]c(=O)[nH]c2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K21 compound treatment 0.261 0.016 0.5 0.169 -0.0679 -2.47 -1.3948 -0.5527 1666742 ChemDiv3_014673 O=C(Nc1ccccc1)N2CCCc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K22 compound treatment 0.269 0.024 0.75 0.273 0.0361 1.31 1.46 0.9649 3040455 ChemDiv3_014674 Cc1c(CCC(=O)O)c(=O)oc2cc3occ(c4ccccc4)c3cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K23 mock treatment 0.197 -0.048 -1.5 0.241 0.00407 0.15 -0.9581 -0.6344 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 K24 positive control 0.001 -0.244 -7.64 0.0 -0.237 -8.63 -11.503 -0.9982 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L01 compound treatment 0.234 -0.011 -0.34 0.21 -0.0269 -0.98 -0.937 -0.9015 3123139 ChemDiv3_014675 COc1ccc(cc1)c2coc3cc4oc(=O)c5CCCCCc5c4cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L02 compound treatment 0.236 -0.009 -0.28 0.263 0.0261 0.95 0.4719 0.4766 3123140 ChemDiv3_014676 CC1=C(SCCO1)C(=O)Nc2ccc(CC(=O)N3CCC4(CC3)OCCO4)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L03 compound treatment 0.214 -0.031 -0.97 0.237 6.67E-5 0.0 -0.6847 -0.7053 3040456 ChemDiv3_014677 Cc1c2OCN(CCc3ccc(F)cc3)Cc2cc4c5CCCCc5c(=O)oc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L04 compound treatment 0.214 -0.031 -0.97 0.257 0.0201 0.73 -0.1698 -0.1397 3123141 ChemDiv3_014678 Cc1cc(CN2CCN(Cc3ccccc3)CC2)cs1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L05 compound treatment 0.242 -0.003 -0.09 0.231 -0.00593 -0.22 -0.2192 -0.9304 3123142 ChemDiv3_014679 CCOc1ccc2oc(=O)cc(CN(CC3CCCO3)Cc4ccco4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L06 compound treatment 0.275 0.03 0.94 0.242 0.00507 0.18 0.7947 0.8301 1010838 ChemDiv3_014680 CCOC(=O)c1cnc(SC)nc1N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L07 compound treatment 0.246 0.001 0.03 0.263 0.0261 0.95 0.6933 0.73 3040457 ChemDiv3_014681 COc1ccc2oc(=O)cc(CN(C)Cc3ccco3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L08 compound treatment 0.242 -0.003 -0.09 0.22 -0.0169 -0.62 -0.5024 -0.8055 3123143 ChemDiv3_014682 CC(C)n1c(=O)n(Cc2ccccc2)c3c4ccccc4oc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L09 compound treatment 0.255 0.01 0.31 0.253 0.0161 0.59 0.6351 0.9571 3123144 ChemDiv3_014683 CCCN(Cc1cccs1)C(=O)NC2(CC3CC4CC(C3)C2)C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L10 compound treatment 0.263 0.018 0.56 0.251 0.0141 0.51 0.7607 0.9989 3040458 ChemDiv3_014684 CC1Cc2cc(ccc2N1C(=O)C3CC3)S(=O)(=O)N4CCCC(C4)C(=O)Nc5ccc(C)cn5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L11 compound treatment 0.173 -0.072 -2.25 0.255 0.0181 0.66 -1.1291 -0.4807 3123145 ChemDiv3_014685 CCc1nnc2sc(NC(=O)c3ccco3)nn12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L12 compound treatment 0.262 0.017 0.53 0.264 0.0271 0.99 1.0733 0.9582 3123146 ChemDiv3_014686 Cn1c(=O)c2sccc2n3c(CCCC(=O)N4CCCCC4)nnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L13 compound treatment 0.255 0.01 0.31 0.264 0.0271 0.99 0.9183 0.888 3040459 ChemDiv3_014687 CCn1c2ccccc2c3nnc(nc13)N4CCC(C)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L14 compound treatment 0.223 -0.022 -0.69 0.206 -0.0309 -1.13 -1.2836 -0.9722 3123147 ChemDiv3_014688 Cc1ccccc1n2c(SCC(=O)N(CC=C)c3ccccc3)nnc2c4cc5occc5n4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L15 compound treatment 0.253 0.008 0.25 0.251 0.0141 0.51 0.5393 0.9459 3040460 ChemDiv3_014689 O=C(CCCn1c(=O)c2cccn2c3ccccc13)N4CCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L16 compound treatment 0.259 0.014 0.44 0.254 0.0171 0.62 0.7494 0.9854 3123324 ChemDiv3_014690 CCN(Cc1ccccc1)C(=O)CSc2nc3cccnc3[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L17 compound treatment 0.199 -0.046 -1.44 0.251 0.0141 0.51 -0.6564 -0.4293 3040461 ChemDiv3_014691 CCCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L18 compound treatment 0.244 -0.001 -0.03 0.254 0.0171 0.62 0.4173 0.6706 3123325 ChemDiv3_014692 CC(C)CCNc1ncnc2n3CCCCCc3nc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L19 compound treatment 0.256 0.011 0.34 0.256 0.0191 0.69 0.7345 0.9477 3123326 ChemDiv3_014693 CC(NC(=O)C1CCCN(C1)S(=O)(=O)N2CCCCC2)C3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L20 compound treatment 0.182 -0.063 -1.97 0.164 -0.0729 -2.66 -3.2728 -0.9893 3040462 ChemDiv3_014694 Cc1cc(Nc2cccc(c2)C(F)(F)F)nc3ccc(NC(=O)Cc4cccs4)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L21 compound treatment 0.252 0.007 0.22 0.207 -0.0299 -1.09 -0.6157 -0.5538 3123327 ChemDiv3_014695 Cc1cc(C)cc(NC(=O)CCCn2c(=O)c3cccn3c4cccnc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L22 compound treatment 0.23 -0.015 -0.47 0.229 -0.00793 -0.29 -0.5364 -0.9727 3040463 ChemDiv3_014696 CC(C)NC(=O)C1=Cc2sc(C)c(C)c2CS1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L23 mock treatment 0.173 -0.072 -2.25 0.235 -0.00193 -0.07 -1.644 -0.7288 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 L24 positive control 0.0 -0.245 -7.67 -0.003 -0.24 -8.74 -11.6023 -0.9979 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M01 compound treatment 0.265 0.02 0.63 0.252 0.0151 0.55 0.8308 0.9978 3123328 ChemDiv3_014697 OC(=O)CCc1nnc2ccc(Cl)nn12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M02 compound treatment 0.205 -0.04 -1.25 0.26 0.0231 0.84 -0.2918 -0.1935 3123329 ChemDiv3_014698 COc1ccc(/C=C/C(=O)Nc2noc3ccccc23)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M03 compound treatment 0.274 0.029 0.91 0.272 0.0351 1.28 1.545 0.9861 3040464 ChemDiv3_014699 CC(CCc1ccccc1)NC(=O)CCc2nnc3ccc(nn23)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M04 compound treatment 0.236 -0.009 -0.28 0.258 0.0211 0.77 0.3431 0.4199 3123330 ChemDiv3_014700 Cc1c(OCc2ccccc2)ccc3c(cc(=O)oc13)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M05 compound treatment 0.255 0.01 0.31 0.179 -0.0579 -2.11 -1.2702 -0.5956 3123331 ChemDiv3_014701 Cc1ccc(CNC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M06 compound treatment 0.275 0.03 0.94 0.296 0.0591 2.15 2.185 0.931 3040465 ChemDiv3_014702 Brc1ccccc1c2nnc3SCC(=O)Nn23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M07 compound treatment 0.258 0.013 0.41 0.249 0.0121 0.44 0.5985 0.9993 3040466 ChemDiv3_014703 CN(C)c1nc2ccc3oc(C(=O)O)c(C)c3c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M08 compound treatment 0.246 0.001 0.03 0.246 0.00907 0.33 0.2556 0.7707 3123332 ChemDiv3_014704 CCCNc1nc(SCc2ccc(Cl)cc2)nnc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M09 compound treatment 0.274 0.029 0.91 0.259 0.0221 0.8 1.2103 0.9981 3123333 ChemDiv3_014705 CN1CCC2(CC1)SCC(N2C(=O)C)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M10 compound treatment 0.158 -0.087 -2.72 0.177 -0.0599 -2.18 -3.4695 -0.994 1635462 ChemDiv3_014706 C(Nc1ccc2c3[nH]c4ccccc4c3ccc2n1)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M11 compound treatment 0.155 -0.09 -2.82 0.264 0.0271 0.99 -1.2959 -0.4341 3123334 ChemDiv3_014707 COc1ccc(cc1)C(=O)Cn2ccnc2C(=O)NCc3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M12 compound treatment 0.253 0.008 0.25 0.249 0.0121 0.44 0.4878 0.9645 3040467 ChemDiv3_014708 Cc1ccc2CCC(CNC(=N)N)Nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M13 compound treatment 0.268 0.023 0.72 0.235 -0.00193 -0.07 0.4595 0.635 3123335 ChemDiv3_014709 COC(=O)CCSc1ccc(cc1N)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M14 compound treatment 0.246 0.001 0.03 0.188 -0.0489 -1.78 -1.2377 -0.6946 3123336 ChemDiv3_014710 O=C(N(Cc1nc(no1)c2ccccc2)C3CCCCC3)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M15 compound treatment 0.25 0.005 0.16 0.252 0.0151 0.55 0.4986 0.874 3040468 ChemDiv3_014711 Cc1c(CNCCc2cccs2)c(C(=O)O)c(C)n1Cc3c(F)cccc3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M16 compound treatment 0.257 0.012 0.38 0.255 0.0181 0.66 0.7309 0.9647 3123337 ChemDiv3_014712 O=S(=O)(c1ccccc1)n2nc(nc2NCc3cccs3)c4cccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M17 compound treatment 0.146 -0.099 -3.1 0.24 0.00307 0.11 -2.1131 -0.6812 3123338 ChemDiv3_014713 CCOc1ccccc1N2CC(CC2=O)c3nc4ccccc4n3CCCOc5c(C)cccc5C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M18 compound treatment 0.259 0.014 0.44 0.253 0.0161 0.59 0.7237 0.9899 3040469 ChemDiv3_014714 CCCN(C(=O)[C@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2)c4ccccc4OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M19 compound treatment 0.244 -0.001 -0.03 0.236 -9.33E-4 -0.03 -0.0462 -0.9992 3123339 ChemDiv3_014715 CC(C)c1ccc2occ(CC(=O)Nc3ccc(C)cc3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M20 compound treatment 0.209 -0.036 -1.13 0.179 -0.0579 -2.11 -2.2887 -0.9569 3040470 ChemDiv3_014716 O=C1NN=CC(N1)(c2c[nH]c3ccccc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M21 compound treatment 0.258 0.013 0.41 0.259 0.0221 0.8 0.856 0.9503 1353075 ChemDiv3_014717 CC(C)(NC(=O)Nc1ccccc1)C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M22 compound treatment 0.227 -0.018 -0.56 0.259 0.0221 0.8 0.1696 0.1728 3123340 ChemDiv3_014718 Cc1c(CCC(=O)O)c(=O)oc2cc3oc4CCCCc4c3cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M23 mock treatment 0.256 0.011 0.34 0.236 -9.33E-4 -0.03 0.2195 0.6343 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 M24 positive control 0.0 -0.245 -7.67 0.002 -0.235 -8.55 -11.4736 -0.9985 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N01 compound treatment 0.216 -0.029 -0.91 0.225 -0.0119 -0.43 -0.9494 -0.9431 3040471 ChemDiv3_014719 Cc1coc2cc3oc(=O)c(cc3cc12)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N02 compound treatment 0.212 -0.033 -1.03 0.259 0.0221 0.8 -0.1625 -0.1242 3123341 ChemDiv3_014720 CN(Cc1csc2CCCCc12)Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N03 compound treatment 0.2 -0.045 -1.41 0.24 0.00307 0.11 -0.9174 -0.649 3123342 ChemDiv3_014721 COc1ccc(CCN2COc3c(C)c4oc(=O)cc(c5ccccc5)c4cc3C2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N04 compound treatment 0.255 0.01 0.31 0.263 0.0261 0.95 0.8926 0.893 3040472 ChemDiv3_014722 OCc1cc2CCCCc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N05 compound treatment 0.242 -0.003 -0.09 0.168 -0.0689 -2.51 -1.8412 -0.7331 3040528 ChemDiv3_014723 CCOc1ccc2oc(=O)cc(CN(Cc3ccco3)C4CCCC4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N06 compound treatment 0.265 0.02 0.63 0.265 0.0281 1.02 1.1655 0.9724 3040529 ChemDiv3_014724 NCCc1csc2CCCCc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N07 compound treatment 0.252 0.007 0.22 0.242 0.00507 0.18 0.2854 0.9963 3040530 ChemDiv3_014725 COCCN(Cc1cccs1)Cc2cc(=O)oc3ccc(OC)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N08 compound treatment 0.231 -0.014 -0.44 0.222 -0.0149 -0.54 -0.6945 -0.9943 3040531 ChemDiv3_014726 CCCCn1c(=O)n(CC(=O)N)c2c3ccccc3oc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N09 compound treatment 0.256 0.011 0.34 0.249 0.0121 0.44 0.5542 0.9927 3040532 ChemDiv3_014727 CCc1ccc(CN(Cc2c[nH]nc2c3ccc(OC)cc3)C(=O)NCc4ccc(C)cc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N10 compound treatment 0.232 -0.013 -0.41 0.259 0.0221 0.8 0.2803 0.3112 3040533 ChemDiv3_014728 Cc1ccc(cc1)S(=O)(=O)c2c(O)c3ccc(cc3[nH]c2=O)C(=O)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N11 compound treatment 0.24 -0.005 -0.16 0.254 0.0171 0.62 0.3287 0.5129 3040534 ChemDiv3_014729 O=C(Nc1nn2c(nnc2s1)c3ccco3)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N12 compound treatment 0.249 0.004 0.13 0.239 0.00207 0.08 0.1418 0.9703 3123343 ChemDiv3_014730 CSc1ccc(CCNC(=O)c2oc3cc4sc(nc4cc3c2C)N(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N13 compound treatment 0.226 -0.019 -0.59 0.168 -0.0689 -2.51 -2.1955 -0.8511 3123344 ChemDiv3_014731 CCn1c2ccccc2c3nnc(NCCN4CCN(CC4)c5cc(Cl)ccc5C)nc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N14 compound treatment 0.187 -0.058 -1.82 0.158 -0.0789 -2.87 -3.3165 -0.9755 3040535 ChemDiv3_014732 CCC(Sc1nnc(c2cc3occc3n2C)n1c4ccccc4C)C(=O)Nc5ccc(C)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N15 compound treatment 0.264 0.019 0.59 0.271 0.0341 1.24 1.2978 0.9434 3123345 ChemDiv3_014733 O=C(CCCn1c(=O)c2cccn2c3ccccc13)NCc4cccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N16 compound treatment 0.233 -0.012 -0.38 0.257 0.0201 0.73 0.2509 0.3054 3123346 ChemDiv3_014734 CCC(C(=O)NCc1ccco1)n2c(SCc3ccc(F)cc3)nc4cccnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N17 compound treatment 0.236 -0.009 -0.28 0.272 0.0351 1.28 0.7036 0.5381 3040536 ChemDiv3_014735 CCCN(C(=O)C1C(N(CC(C)C)C(=O)c2ccccc12)c3cccs3)c4ccccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N18 compound treatment 0.266 0.021 0.66 0.264 0.0271 0.99 1.1619 0.9807 3123347 ChemDiv3_014736 C(Nc1ncnc2n3CCCCCc3nc12)c4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N19 compound treatment 0.261 0.016 0.5 0.25 0.0131 0.48 0.6907 0.9997 3123348 ChemDiv3_014737 O=C(NCCCN1CCN(CC1)C2CCCCC2)C3CCCN(C3)S(=O)(=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N20 compound treatment 0.178 -0.067 -2.1 0.208 -0.0289 -1.05 -2.2285 -0.9492 3040537 ChemDiv3_014738 Cc1cc(Nc2cccc(c2)C(F)(F)F)nc3ccc(NC(=O)c4ccccn4)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N21 compound treatment 0.232 -0.013 -0.41 0.252 0.0151 0.55 0.1001 0.1465 3123349 ChemDiv3_014739 Cc1c(oc2ccc3OC4(CCCC4)C=Cc3c12)C(=O)NCc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N22 compound treatment 0.213 -0.032 -1.0 0.239 0.00207 0.08 -0.6553 -0.6522 3040538 ChemDiv3_014740 Cc1sc2C=C(SCc2c1C)C(=O)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N23 mock treatment 0.255 0.01 0.31 0.241 0.00407 0.15 0.3261 0.9415 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 N24 positive control 0.0 -0.245 -7.67 0.001 -0.236 -8.59 -11.4993 -0.9984 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O01 compound treatment 0.217 -0.028 -0.88 0.253 0.0161 0.59 -0.2063 -0.1957 3040539 ChemDiv3_014741 NNc1ccc2nncn2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O02 compound treatment 0.255 0.01 0.31 0.257 0.0201 0.73 0.7381 0.9285 3123350 ChemDiv3_014742 O=C(Cc1cccs1)Nc2noc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O03 compound treatment 0.223 -0.022 -0.69 0.253 0.0161 0.59 -0.0735 -0.0813 3123351 ChemDiv3_014743 COC(=O)c1ccc2oc(=O)c(cc2c1)S(=O)(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O04 compound treatment 0.262 0.017 0.53 0.23 -0.00693 -0.25 0.1979 0.3359 1527932 ChemDiv3_014744 CC(C)C(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O05 compound treatment 0.247 0.002 0.06 0.251 0.0141 0.51 0.4065 0.7877 3120289 ChemDiv3_014745 CCNc1cc(N2CCCC2)c3noc4-c5ccccc5C(=O)c1c43 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O06 compound treatment 0.276 0.031 0.97 0.202 -0.0349 -1.27 -0.213 -0.1331 3040540 ChemDiv3_014746 O=C1CSc2nnc(C3COc4ccccc4O3)n2N1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O07 compound treatment 0.258 0.013 0.41 0.278 0.0411 1.5 1.3452 0.868 3120290 ChemDiv3_014747 CCOC(=O)c1oc2cc3sc(nc3cc2c1C)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O08 compound treatment 0.268 0.023 0.72 0.257 0.0201 0.73 1.0259 1.0 3040541 ChemDiv3_014748 Cn1c(nc2ccccc12)C3=C(N)N(CC3=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O09 compound treatment 0.269 0.024 0.75 0.253 0.0161 0.59 0.9451 0.9923 3120291 ChemDiv3_014749 CCOC(=O)c1c(NC(=O)C)c2c3CCCCc3sc2n1Cc4ccc(F)cc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O10 compound treatment 0.172 -0.073 -2.29 0.226 -0.0109 -0.4 -1.8979 -0.8179 1355670 ChemDiv3_014750 CC(=O)Nc1ccc2nc3c(cc2c1)[nH]c4ccccc43 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O11 compound treatment 0.256 0.011 0.34 0.27 0.0331 1.2 1.0949 0.8743 3040542 ChemDiv3_014751 CCN(c1ccccc1)S(=O)(=O)N2CCCC(C2)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O12 compound treatment 0.274 0.029 0.91 0.215 -0.0219 -0.8 0.0774 0.064 1569429 ChemDiv3_014752 CN(C)CCn1c(=O)n(C)c2nc[nH]c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O13 compound treatment 0.287 0.042 1.32 0.211 -0.0259 -0.94 0.2623 0.162 3040543 ChemDiv3_014753 OC(=O)C1=C(OCCS1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O14 compound treatment 0.25 0.005 0.16 0.258 0.0211 0.77 0.6531 0.8342 3120292 ChemDiv3_014754 CC(C)(C)C(=O)N(Cc1nc(no1)c2ccccc2)C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O15 compound treatment 0.26 0.015 0.47 0.27 0.0331 1.2 1.1835 0.9157 3120293 ChemDiv3_014755 Cc1c(CNCCC2=CCCCC2)c(C(=O)O)c(C)n1Cc3cccc(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O16 compound treatment 0.243 -0.002 -0.06 0.263 0.0261 0.95 0.6268 0.659 3040544 ChemDiv3_014756 COc1ccc(CNc2nc(nn2S(=O)(=O)C)c3cccnc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O17 compound treatment 0.248 0.003 0.09 0.252 0.0151 0.55 0.4543 0.8163 3040545 ChemDiv3_014757 CC(O)c1nc2cc(C)ccc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O18 compound treatment 0.261 0.016 0.5 0.26 0.0231 0.84 0.9482 0.9695 3120294 ChemDiv3_014758 CC(C)N(Cc1cccs1)C(=O)[C@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O19 compound treatment 0.23 -0.015 -0.47 0.204 -0.0329 -1.2 -1.1801 -0.9163 3120295 ChemDiv3_014759 C=CCn1c2ccccc2c3nnc(SCC(=O)NC4=NN=C(CS4)c5ccccc5)nc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O20 compound treatment 0.25 0.005 0.16 0.273 0.0361 1.31 1.0393 0.7858 3040546 ChemDiv3_014760 Cc1cc(C)c(C(=O)CC(N2CCCCC2)C(F)(F)F)c(=O)[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O21 compound treatment 0.265 0.02 0.63 0.268 0.0311 1.13 1.2427 0.9611 3120296 ChemDiv3_014761 Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)Nn3cnnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O22 compound treatment 0.262 0.017 0.53 0.272 0.0351 1.28 1.2793 0.9248 3040547 ChemDiv3_014762 Cc1c(CC(=O)O)c(=O)oc2c(C)c3occ(c3cc12)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O23 mock treatment 0.26 0.015 0.47 0.248 0.0111 0.4 0.6171 0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 O24 positive control 0.001 -0.244 -7.64 0.003 -0.234 -8.52 -11.4257 -0.9985 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P01 compound treatment 0.217 -0.028 -0.88 0.242 0.00507 0.18 -0.4895 -0.5464 3120297 ChemDiv3_014763 Cc1ccc(CN2COc3c(Cl)cc4c(C)c(C)c(=O)oc4c3C2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P02 compound treatment 0.229 -0.016 -0.5 0.22 -0.0169 -0.62 -0.7903 -0.9947 3040548 ChemDiv3_014764 C(N1CCc2ccccc12)c3csc4CCCCc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P03 compound treatment 0.274 0.029 0.91 0.278 0.0411 1.5 1.6995 0.9714 3120298 ChemDiv3_014765 Cc1c(CCC(=O)NCc2ccccc2)c(=O)oc3cc(O)ccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P04 compound treatment 0.257 0.012 0.38 0.193 -0.0439 -1.6 -0.8654 -0.5267 3040549 ChemDiv3_014766 CCCN(CCC)Cc1csc2CCCCc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P05 compound treatment 0.244 -0.001 -0.03 0.251 0.0141 0.51 0.34 0.6626 3120299 ChemDiv3_014767 CN(Cc1cc(=O)oc2cc(C)ccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P06 compound treatment 0.26 0.015 0.47 0.21 -0.0269 -0.98 -0.3613 -0.3323 3040550 ChemDiv3_014768 Cc1cc(CSC(=N)N)cs1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P07 compound treatment 0.237 -0.008 -0.25 0.256 0.0191 0.69 0.3138 0.4251 3120300 ChemDiv3_014769 COc1ccc2oc(=O)cc(CN(Cc3cccs3)C(C)C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P08 compound treatment 0.208 -0.037 -1.16 0.208 -0.0289 -1.05 -1.5642 -0.9989 3040551 ChemDiv3_014770 Cc1ccc(Cn2c(=O)n(c3ccc(C)c(C)c3)c(=O)c4oc5ccccc5c24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P09 compound treatment 0.26 0.015 0.47 0.256 0.0191 0.69 0.823 0.9819 3120301 ChemDiv3_014771 Clc1ccc2n(ncc2c1)C(=O)NC3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P10 compound treatment 0.267 0.022 0.69 0.26 0.0231 0.84 1.081 0.9952 3120302 ChemDiv3_014772 O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P11 compound treatment 0.25 0.005 0.16 0.263 0.0261 0.95 0.7818 0.8128 3040552 ChemDiv3_014773 CCCc1nnc2sc(NC(=O)CC)nn12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P12 compound treatment 0.244 -0.001 -0.03 0.19 -0.0469 -1.71 -1.2305 -0.7199 3120303 ChemDiv3_014774 CN(C)c1nc2ccc3oc(C(=O)NCCCN4CCCCCC4)c(C)c3c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P13 compound treatment 0.252 0.007 0.22 0.215 -0.0219 -0.8 -0.4097 -0.4947 3040553 ChemDiv3_014775 CCn1c2ccccc2c3nnc(NCCOc4cccc(c4)C(F)(F)F)nc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P14 compound treatment 0.217 -0.028 -0.88 0.237 6.67E-5 0.0 -0.6183 -0.7051 3120304 ChemDiv3_014776 COc1ccc(Cl)cc1n2c(SCc3cccc(Cl)c3)nnc2c4cc5occc5n4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P15 compound treatment 0.267 0.022 0.69 0.278 0.0411 1.5 1.5445 0.9381 3040554 ChemDiv3_014777 O=C(CCCn1c(=O)c2cccn2c3ccccc13)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P16 compound treatment 0.227 -0.018 -0.56 0.237 6.67E-5 0.0 -0.3968 -0.7041 3120305 ChemDiv3_014778 CCC(C(=O)Nc1cccc(OC)c1)n2c(SCc3ccc(C)cc3)nc4cccnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P17 compound treatment 0.255 0.01 0.31 0.251 0.0141 0.51 0.5836 0.9721 3120306 ChemDiv3_014779 CCC(C)NC(=O)C1CCN(CC1)S(=O)(=O)c2ccc3[nH]c(nc3c2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P18 compound treatment 0.268 0.023 0.72 0.257 0.0201 0.73 1.0259 1.0 3040555 ChemDiv3_014780 CCOc1ccccc1CNc2ncnc3n4CCCCCc4nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P19 compound treatment 0.267 0.022 0.69 0.179 -0.0579 -2.11 -1.0045 -0.4527 3120307 ChemDiv3_014781 COc1ccc2c(CNCC(C)c3ccccc3)c(C(=O)O)n(Cc4ccc(F)cc4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P20 compound treatment 0.201 -0.044 -1.38 0.227 -0.00993 -0.36 -1.23 -0.8635 3040556 ChemDiv3_014782 Cc1cc(Nc2cccc(c2)C(F)(F)F)nc3ccc(NC(=O)CSc4ccncc4)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P21 compound treatment 0.226 -0.019 -0.59 0.243 0.00607 0.22 -0.2645 -0.4168 3120308 ChemDiv3_014783 Cc1c(oc2ccc3OC4(CCCC4)C=Cc3c12)C(=O)NC5CCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P22 compound treatment 0.213 -0.032 -1.0 0.221 -0.0159 -0.58 -1.1188 -0.9662 3120309 ChemDiv3_014784 O=C(NCc1ccccc1)C2=Cc3sc4CCCCc4c3CS2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P23 mock treatment 0.258 0.013 0.41 0.246 0.00907 0.33 0.5213 0.9946 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2042 P24 positive control 0.001 -0.244 -7.64 0.002 -0.235 -8.55 -11.4515 -0.9984 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A01 compound treatment 0.206 -0.0574 -1.8 0.258 0.0065 0.24 -1.1036 -0.6087 3040557 ChemDiv3_014785 O=C(NCCN1CCCC1)C2=Cc3sc4CCCCc4c3CS2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A02 compound treatment 0.265 0.0016 0.05 0.254 0.0025 0.09 0.0998 0.9604 1691169 ChemDiv3_014786 O=C(Nc1ccccc1C(=O)N2CCOCC2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A03 compound treatment 0.263 -4.0E-4 -0.01 0.263 0.0115 0.42 0.2872 0.6856 3040558 ChemDiv3_014787 CCC(C)NS(=O)(=O)c1ccc(cc1)n2cccn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A04 compound treatment 0.248 -0.0154 -0.48 0.25 -0.0015 -0.05 -0.3796 -0.7822 1301241 ChemDiv3_014788 CCNc1c2C(=O)CC(C)(C)Cc2nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A05 compound treatment 0.242 -0.0214 -0.67 0.221 -0.0305 -1.11 -1.2591 -0.9707 3120310 ChemDiv3_014789 O=S(=O)(Nc1ccc(cc1)c2ccno2)c3ccc(cc3)n4cccn4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A06 compound treatment 0.247 -0.0164 -0.51 0.257 0.0055 0.2 -0.2215 -0.4019 1714116 ChemDiv3_014790 Cc1cc(O)n(CCc2ccccc2)c(=O)c1C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A07 compound treatment 0.249 -0.0144 -0.45 0.218 -0.0335 -1.22 -1.1814 -0.9084 3120311 ChemDiv3_014791 CCOC(=O)c1cc(C)n(CC2CCC(CC2)C(=O)Nc3ccccc3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A08 compound treatment 0.278 0.0146 0.46 0.269 0.0175 0.64 0.7738 0.9867 3040559 ChemDiv3_014792 CC(N(c1ccccc1)S(=O)(=O)C)C(=O)Nc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A09 compound treatment 0.248 -0.0154 -0.48 0.244 -0.0075 -0.27 -0.5341 -0.9637 3120312 ChemDiv3_014793 CN(Cc1ccccc1)C(=O)c2cc(n[nH]2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A10 compound treatment 0.259 -0.0044 -0.14 0.266 0.0145 0.53 0.2759 0.5056 1387657 ChemDiv3_014794 COc1ccccc1C2(CC(=O)O)CCOC(C)(C)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A11 compound treatment 0.273 0.0096 0.3 0.271 0.0195 0.71 0.7146 0.9268 3040560 ChemDiv3_014795 CN1CCC2(CC1)SCC(N2C(=O)C)C(=O)NCc3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A12 compound treatment 0.266 0.0026 0.08 0.268 0.0165 0.6 0.4824 0.7957 1163694 ChemDiv3_014796 CCOC(=O)C(C#N)C1(CCOC(C)(C)C1)c2ccccc2OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A13 compound treatment 0.276 0.0126 0.39 0.266 0.0145 0.53 0.6523 0.9897 3040561 ChemDiv3_014797 CCOC(=O)C1CCN(CC1)S(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A14 compound treatment 0.256 -0.0074 -0.23 0.239 -0.0125 -0.46 -0.4857 -0.951 1604258 ChemDiv3_014798 Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc(C)c1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A15 compound treatment 0.257 -0.0064 -0.2 0.254 0.0025 0.09 -0.0773 -0.3514 1918523 ChemDiv3_014799 Cc1nc2cc(CCO)ccc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A16 compound treatment 0.26 -0.0034 -0.11 0.256 0.0045 0.16 0.0406 0.2077 3040562 ChemDiv3_014800 CN/1CCCCC\C1=N\c2cccc(F)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A17 compound treatment 0.259 -0.0044 -0.14 0.253 0.0015 0.05 -0.0588 -0.3968 1448263 ChemDiv3_014801 CC(=C)C1Cc2nc(N)nc(C)c2C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A18 compound treatment 0.248 -0.0154 -0.48 0.247 -0.0045 -0.16 -0.4568 -0.897 3120490 ChemDiv3_014802 COc1ccc(CNc2cc(C)ccn2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A19 compound treatment 0.262 -0.0014 -0.04 0.255 0.0035 0.13 0.0591 0.4386 1082159 ChemDiv3_014803 CCNC(=O)Nc1nc2ccccc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A20 compound treatment 0.244 -0.0194 -0.61 0.232 -0.0195 -0.71 -0.9316 -0.997 3040619 ChemDiv3_014804 Cc1ccc2[nH]c(nc2c1)C(O)C(O)c3nc4cc(C)ccc4[nH]3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A21 compound treatment 0.248 -0.0154 -0.48 0.25 -0.0015 -0.05 -0.3796 -0.7822 1518446 ChemDiv3_014805 COc1ccc(OCC(O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A22 compound treatment 0.249 -0.0144 -0.45 0.242 -0.0095 -0.35 -0.5634 -0.9914 1354832 ChemDiv3_014806 COc1cc2C(C)NCC3(CCCC3)c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A23 mock treatment 0.264 6.0E-4 0.02 0.266 0.0145 0.53 0.3866 0.7318 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 A24 positive control 0.0 -0.263 -8.25 0.003 -0.249 -9.05 -12.2303 -0.9989 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B01 compound treatment 0.215 -0.0484 -1.52 0.259 0.0075 0.27 -0.8786 -0.5705 3040620 ChemDiv3_014807 CCOc1ccc(cc1)C(=O)Nc2ccc(cc2)c3nn4c(C)nnc4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B02 compound treatment 0.255 -0.0084 -0.26 0.248 -0.0035 -0.13 -0.2761 -0.9447 3040621 ChemDiv3_014808 CCOc1cc(C)c(Cl)cc1S(=O)(=O)Nc2ccccn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B03 compound treatment 0.264 6.0E-4 0.02 0.265 0.0135 0.49 0.3609 0.7336 3040622 ChemDiv3_014809 CCCN(c1ccccc1C(=O)O)S(=O)(=O)c2ccc3n(C)c(=O)n(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B04 compound treatment 0.202 -0.0614 -1.92 0.199 -0.0525 -1.91 -2.7112 -1.0 1448023 ChemDiv3_014810 COc1ccc2n(C)c(COc3ccccc3)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B05 compound treatment 0.248 -0.0154 -0.48 0.248 -0.0035 -0.13 -0.4311 -0.8643 3120491 ChemDiv3_014811 OC(CN1CCCCC1)Cn2ccc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B06 compound treatment 0.262 -0.0014 -0.04 0.26 0.0085 0.31 0.1878 0.6009 3040623 ChemDiv3_014812 O=c1nc(NCc2ccco2)cc[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B07 compound treatment 0.253 -0.0104 -0.33 0.21 -0.0415 -1.51 -1.2988 -0.8402 3120492 ChemDiv3_014813 Cc1ccnc(NC(=O)CCC2COc3ccccc3O2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B08 compound treatment 0.246 -0.0174 -0.54 0.218 -0.0335 -1.22 -1.2478 -0.934 3120493 ChemDiv3_014814 COc1cccc(c1)c2cc(n3ncc(C(=O)NC4CCCC4)c3n2)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B09 compound treatment 0.253 -0.0104 -0.33 0.249 -0.0025 -0.09 -0.2946 -0.8714 3040624 ChemDiv3_014815 CCc1nnc(s1)N2CCN(CC2)c3ncnc4c5ccccc5oc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B10 compound treatment 0.254 -0.0094 -0.29 0.265 0.0135 0.49 0.1394 0.2434 3120494 ChemDiv3_014816 CCC1CCCCN1C(=O)c2cc(on2)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B11 compound treatment 0.266 0.0026 0.08 0.273 0.0215 0.78 0.6111 0.7765 3120495 ChemDiv3_014817 Cc1cc(C)nc(n1)N2C(=O)CC(N=C2NCCc3c[nH]c4ccccc34)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B12 compound treatment 0.239 -0.0244 -0.76 0.244 -0.0075 -0.27 -0.7334 -0.9038 3040625 ChemDiv3_014818 CC1(C)CC(=Nc2ccccc2N1)/C=C/c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B13 compound treatment 0.259 -0.0044 -0.14 0.249 -0.0025 -0.09 -0.1618 -0.9798 3040626 ChemDiv3_014819 CC1(C)COC(=N1)N(C(=O)NC2CCCCC2)c3cccc(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B14 compound treatment 0.255 -0.0084 -0.26 0.234 -0.0175 -0.64 -0.6366 -0.9234 3120496 ChemDiv3_014820 O=C1CC(=NN1c2nc3ccccc3[nH]2)CSc4nnnn4c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B15 compound treatment 0.236 -0.0274 -0.86 0.237 -0.0145 -0.53 -0.98 -0.9728 3120497 ChemDiv3_014821 CCOc1cc(CNC2CN3CCC2CC3)ccc1OCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B16 compound treatment 0.263 -4.0E-4 -0.01 0.26 0.0085 0.31 0.21 0.6779 3040627 ChemDiv3_014822 COc1cc(NC(=O)C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B17 compound treatment 0.254 -0.0094 -0.29 0.243 -0.0085 -0.31 -0.427 -0.9997 3120498 ChemDiv3_014823 CC1SC(=NC1=O)NC(=O)CSc2nc(C)cc(C)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B18 compound treatment 0.262 -0.0014 -0.04 0.256 0.0045 0.16 0.0849 0.5003 3120499 ChemDiv3_014824 COC(=O)C1=NOC2(CC(=O)N(C2=O)c3ccc(Cl)cc3)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B19 compound treatment 0.237 -0.0264 -0.83 0.232 -0.0195 -0.71 -1.0866 -0.9971 3040628 ChemDiv3_014825 Cc1ccc(CNc2ccc3n(cnc3c2)C4CCCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B20 compound treatment 0.244 -0.0194 -0.61 0.232 -0.0195 -0.71 -0.9316 -0.997 3120500 ChemDiv3_014826 CCOC(=O)Cc1sc(Nc2ccccn2)nc1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B21 compound treatment 0.234 -0.0294 -0.92 0.237 -0.0145 -0.53 -1.0243 -0.9652 3040629 ChemDiv3_014827 COC(=O)c1ccc(OCCN2C3=NCCN3c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B22 compound treatment 0.248 -0.0154 -0.48 0.244 -0.0075 -0.27 -0.5341 -0.9637 3120501 ChemDiv3_014828 Cn1c(=O)cc(Nc2ccc(F)c(Cl)c2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B23 mock treatment 0.262 -0.0014 -0.04 0.263 0.0115 0.42 0.2651 0.6296 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 B24 positive control -0.001 -0.264 -8.28 0.001 -0.251 -9.12 -12.304 -0.9988 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C01 compound treatment 0.219 -0.0444 -1.39 0.262 0.0105 0.38 -0.7128 -0.4943 3120502 ChemDiv3_014829 CCOC(=O)c1cnc(SCC(=O)NCc2ccco2)nc1N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C02 compound treatment 0.257 -0.0064 -0.2 0.26 0.0085 0.31 0.0771 0.2092 1168895 ChemDiv3_014830 Cc1ccccc1NC(=O)Cn2nc(C)c3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C03 compound treatment 0.251 -0.0124 -0.39 0.262 0.0105 0.38 -0.0042 -0.0077 3120503 ChemDiv3_014831 O=S(=O)(NC1CCCC1)c2ccc(cc2)n3cccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C04 compound treatment 0.26 -0.0034 -0.11 0.252 5.0E-4 0.02 -0.0624 -0.5778 3040630 ChemDiv3_014832 Cc1cc(C)nc(NC(=N)Nc2ccccc2)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C05 compound treatment 0.261 -0.0024 -0.08 0.254 0.0025 0.09 0.0112 0.0951 3120504 ChemDiv3_014833 CCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)NC1c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C06 compound treatment 0.228 -0.0354 -1.11 0.225 -0.0265 -0.96 -1.4661 -0.9976 3444261 ChemDiv3_014834 CC(C)C(NC(=O)C1(CC2CC3CC(C2)C1)C3)C(=O)Nc4nc5ccccc5s4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C07 compound treatment 0.225 -0.0384 -1.2 0.18 -0.0715 -2.6 -2.6912 -0.9384 3040631 ChemDiv3_014835 Cc1ccccc1Nc2nn3c(=O)c4ccc(cc4nc3s2)C(=O)NCCC5=CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C08 compound treatment 0.268 0.0046 0.14 0.271 0.0195 0.71 0.6039 0.8336 1263817 ChemDiv3_014836 Cc1ccc2c(O)c(CN3CCCC3)c(C)nc2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C09 compound treatment 0.262 -0.0014 -0.04 0.26 0.0085 0.31 0.1878 0.6009 3040632 ChemDiv3_014837 CN(C1CCCCC1)C(=O)c2cc(n[nH]2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C10 compound treatment 0.232 -0.0314 -0.98 0.243 -0.0085 -0.31 -0.9141 -0.8868 1272029 ChemDiv3_014838 COc1ccc(cc1)c2nc(NCC3CCCO3)c4ccccc4n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C11 compound treatment 0.275 0.0116 0.36 0.275 0.0235 0.86 0.8619 0.9272 3040633 ChemDiv3_014839 CCCC1Nc2ccccc2S(=O)(=O)N1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C12 compound treatment 0.264 6.0E-4 0.02 0.266 0.0145 0.53 0.3866 0.7318 1261807 ChemDiv3_014840 COc1ccccc1C2(CC#N)CCOC(C)(C)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C13 compound treatment 0.278 0.0146 0.46 0.265 0.0135 0.49 0.6709 0.9993 3120505 ChemDiv3_014841 O=S(=O)(N1CCCC1)c2ccc(cc2)n3cccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C14 compound treatment 0.27 0.0066 0.21 0.259 0.0075 0.27 0.3392 0.9906 1626639 ChemDiv3_014842 COc1ccc2[nH]c3C(CC(=O)O)NCCc3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C15 compound treatment 0.255 -0.0084 -0.26 0.255 0.0035 0.13 -0.0959 -0.328 1136077 ChemDiv3_014843 COc1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C16 compound treatment 0.267 0.0036 0.11 0.264 0.0125 0.46 0.4015 0.8564 3120506 ChemDiv3_014844 NC(=O)c1c2NCCc2cnc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C17 compound treatment 0.266 0.0026 0.08 0.265 0.0135 0.49 0.4052 0.8131 1388285 ChemDiv3_014845 CC(CC(=O)NCc1ccccc1)C2CCCO2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C18 compound treatment 0.259 -0.0044 -0.14 0.261 0.0095 0.35 0.1472 0.3953 3120507 ChemDiv3_014846 Cc1ccc(cc1)S(=O)(=O)N2CCn3c2nc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C19 compound treatment 0.261 -0.0024 -0.08 0.261 0.0095 0.35 0.1915 0.5409 1718335 ChemDiv3_014847 OC1(CN2CCC1CC2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C20 compound treatment 0.263 -4.0E-4 -0.01 0.24 -0.0115 -0.42 -0.3049 -0.7279 3120508 ChemDiv3_014848 Cc1cccc(c1)C(=O)Nc2nc3cc4sc(NC(=O)c5cccc(C)c5)nc4cc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C21 compound treatment 0.251 -0.0124 -0.39 0.257 0.0055 0.2 -0.133 -0.3043 1426520 ChemDiv3_014849 CN(C)CCSc1nc2ccccc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C22 compound treatment 0.219 -0.0444 -1.39 0.228 -0.0235 -0.86 -1.5882 -0.9728 3040634 ChemDiv3_014850 CCC(C)Cn1c(C)c2c(=O)n([nH]c2cc1=O)c3nc4ccccc4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C23 mock treatment 0.268 0.0046 0.14 0.262 0.0105 0.38 0.3722 0.911 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 C24 positive control 0.0 -0.263 -8.25 -0.001 -0.253 -9.19 -12.3333 -0.9985 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D01 compound treatment 0.218 -0.0454 -1.42 0.257 0.0055 0.2 -0.8636 -0.6016 3120509 ChemDiv3_014851 CCOc1ccc(cc1)C2N(CC3CCCO3)C(=O)c4oc5ccc(F)cc5c(=O)c24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D02 compound treatment 0.263 -4.0E-4 -0.01 0.248 -0.0035 -0.13 -0.099 -0.7729 3040635 ChemDiv3_014852 O=c1[nH]c(nc2CCCCc21)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D03 compound treatment 0.261 -0.0024 -0.08 0.262 0.0105 0.38 0.2172 0.5574 3120510 ChemDiv3_014853 CN(c1ccccc1C(=O)O)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D04 compound treatment 0.262 -0.0014 -0.04 0.25 -0.0015 -0.05 -0.0696 -0.9941 3120511 ChemDiv3_014854 COc1nccnc1NS(=O)(=O)c2ccc(NCc3cc(Br)ccc3O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D05 compound treatment 0.211 -0.0524 -1.64 0.246 -0.0055 -0.2 -1.3019 -0.7876 3040636 ChemDiv3_014855 OC(Cn1ccc2ccccc12)Cn3cnc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D06 compound treatment 0.241 -0.0224 -0.7 0.246 -0.0055 -0.2 -0.6376 -0.8741 3123741 ChemDiv3_014856 O=C1N(CC2CC(=NO2)c3ccccc3)S(=O)(=O)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D07 compound treatment 0.254 -0.0094 -0.29 0.21 -0.0415 -1.51 -1.2766 -0.8293 3040637 ChemDiv3_014857 COc1cccc(c1)n2nnnc2S(=O)(=O)Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D08 compound treatment 0.277 0.0136 0.43 0.263 0.0115 0.42 0.5972 1.0 3123742 ChemDiv3_014858 Fc1cccc(Cl)c1C2=NOC(C2)C(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D09 compound treatment 0.254 -0.0094 -0.29 0.254 0.0025 0.09 -0.1438 -0.4666 3040638 ChemDiv3_014859 CCn1c(COc2ccccc2C(=O)N)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D10 compound treatment 0.251 -0.0124 -0.39 0.267 0.0155 0.56 0.1245 0.1818 3123743 ChemDiv3_014860 Cc1ccc(cc1)c2cc(no2)C(=O)NC(C)(C)CO 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D11 compound treatment 0.228 -0.0354 -1.11 0.236 -0.0155 -0.56 -1.1829 -0.951 3123744 ChemDiv3_014861 Cc1nc(Nc2nc3ccccc3o2)ncc1C(=O)Nc4cccc(c4)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D12 compound treatment 0.1 -0.163 -5.12 0.119 -0.133 -4.82 -7.0295 -0.9996 3040639 ChemDiv3_014862 CN(C)c1ccc(/C=C/C2=Nc3ccccc3SC(C)(C)C2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D13 compound treatment 0.148 -0.115 -3.61 0.217 -0.0345 -1.26 -3.4435 -0.9001 3123745 ChemDiv3_014863 CCc1ccc(NC(=O)C2CC(=O)n3c(N2)nc4ccccc34)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D14 compound treatment 0.262 -0.0014 -0.04 0.246 -0.0055 -0.2 -0.1726 -0.842 1038239 ChemDiv3_014864 Cc1nc2ccc(cc2s1)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D15 compound treatment 0.236 -0.0274 -0.86 0.239 -0.0125 -0.46 -0.9285 -0.956 3040640 ChemDiv3_014865 CSc1ccc(CNC2CN3CCC2CC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D16 compound treatment 0.265 0.0016 0.05 0.258 0.0065 0.24 0.2028 0.8382 3123746 ChemDiv3_014866 COc1cc(NC(=O)C2CC(=O)NC3=C2C(=O)CCC3)cc(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D17 compound treatment 0.255 -0.0084 -0.26 0.247 -0.0045 -0.16 -0.3019 -0.9741 3040641 ChemDiv3_014867 CCN(CC)CCn1nc(C)nc1c2ccccc2O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D18 compound treatment 0.261 -0.0024 -0.08 0.256 0.0045 0.16 0.0627 0.3479 1674400 ChemDiv3_014868 CCCN1C(=O)C(O)(c2c[nH]c3ccccc23)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D19 compound treatment 0.237 -0.0264 -0.83 0.235 -0.0165 -0.6 -1.0094 -0.9877 3123747 ChemDiv3_014869 COc1cccc(CNc2ccc3n(cnc3c2)C4CCCCC4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D20 compound treatment 0.27 0.0066 0.21 0.252 5.0E-4 0.02 0.159 0.7664 3040642 ChemDiv3_014870 COc1ccc2c3CCNC(C)(C(=O)O)c3[nH]c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D21 compound treatment 0.209 -0.0544 -1.7 0.212 -0.0395 -1.44 -2.2215 -0.9965 3123748 ChemDiv3_014871 Cc1cc(ccc1NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c3nc4ncccc4o3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D22 compound treatment 0.152 -0.111 -3.49 0.146 -0.106 -3.84 -5.1829 -0.9988 3123749 ChemDiv3_014872 COc1ccccc1Nc2c3CCCCc3nc4ccc(NC(=O)COc5cccc(C)c5)cc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D23 mock treatment 0.262 -0.0014 -0.04 0.261 0.0095 0.35 0.2136 0.6126 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 D24 positive control -0.001 -0.264 -8.28 -0.002 -0.254 -9.23 -12.3812 -0.9985 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E01 compound treatment 0.229 -0.0344 -1.08 0.267 0.0155 0.56 -0.3626 -0.2982 3040643 ChemDiv3_014873 CCOC(=O)c1cnc(SCC(=O)N(C)c2ccccc2)nc1N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E02 compound treatment 0.253 -0.0104 -0.33 0.246 -0.0055 -0.2 -0.3719 -0.9727 1586676 ChemDiv3_014874 CN(C)CCOC(=O)C1(CCCC1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E03 compound treatment 0.186 -0.0774 -2.42 0.254 0.0025 0.09 -1.6494 -0.6801 3123750 ChemDiv3_014875 CN(C1CCCCC1)S(=O)(=O)c2ccc(cc2)n3cccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E04 compound treatment 0.275 0.0116 0.36 0.2 -0.0515 -1.88 -1.0691 -0.5597 1574583 ChemDiv3_014876 CCc1ccc(cc1)S(=O)(=O)N2CC(=O)Nc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E05 compound treatment 0.208 -0.0554 -1.73 0.19 -0.0615 -2.24 -2.8101 -0.992 3040644 ChemDiv3_014877 CCc1ccc(cc1)N2COc3ccc4cc(C(=O)OC)c(=O)oc4c3C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E06 compound treatment 0.256 -0.0074 -0.23 0.247 -0.0045 -0.16 -0.2797 -0.9856 3123751 ChemDiv3_014878 COc1cc2CC(C)(C)N=C(C)c2cc1O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E07 compound treatment 0.197 -0.0664 -2.08 0.197 -0.0545 -1.98 -2.8734 -0.9997 3123752 ChemDiv3_014879 Cc1ccccc1Nc2nn3c(=O)c4ccc(cc4nc3s2)C(=O)NCc5ccccc5Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E08 compound treatment 0.268 0.0046 0.14 0.259 0.0075 0.27 0.295 0.9553 3040645 ChemDiv3_014880 COc1ccc2n3CCN(C)/C(=N\C)/c3c(C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E09 compound treatment 0.26 -0.0034 -0.11 0.257 0.0055 0.2 0.0663 0.2924 3040646 ChemDiv3_014881 CC(C)CN(CC(C)C)C(=O)c1cc(n[nH]1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E10 compound treatment 0.227 -0.0364 -1.14 0.242 -0.0095 -0.35 -1.0506 -0.882 1286750 ChemDiv3_014882 Cc1ccc2n(CC(O)CN3C(=O)CNC3=O)c(c(c4ccccc4)c2c1)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E11 compound treatment 0.232 -0.0314 -0.98 0.254 0.0025 0.09 -0.6309 -0.6389 3040647 ChemDiv3_014883 Brc1cccc(c1)C2Nc3ccccc3S(=O)(=O)N2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E12 compound treatment 0.121 -0.142 -4.46 0.236 -0.0155 -0.56 -3.5521 -0.7903 1123038 ChemDiv3_014884 COc1ccc2n3CCNC4CCCc(c43)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E13 compound treatment 0.21 -0.0534 -1.67 0.207 -0.0445 -1.62 -2.3281 -0.9999 3041041 ChemDiv3_014885 CC1Cc2cc(ccc2N1C(=O)C3CC3)S(=O)(=O)NCC4CCC(CC4)C(=O)Nc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E14 compound treatment 0.263 -4.0E-4 -0.01 0.249 -0.0025 -0.09 -0.0732 -0.7969 1875958 ChemDiv3_014886 CCc1[nH]c(=O)c(C#N)c2CCCCc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E15 compound treatment 0.256 -0.0074 -0.23 0.26 0.0085 0.31 0.055 0.1422 3041042 ChemDiv3_014887 Cc1ccc2nc(oc2c1)c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E16 compound treatment 0.25 -0.0134 -0.42 0.252 5.0E-4 0.02 -0.2838 -0.6758 3041043 ChemDiv3_014888 C1CC(CCN1)c2cc([nH]n2)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E17 compound treatment 0.257 -0.0064 -0.2 0.194 -0.0575 -2.09 -1.6222 -0.7713 1439469 ChemDiv3_014889 Cn1c(CNc2ccccc2)cc(=O)n(C)c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E18 compound treatment 0.266 0.0026 0.08 0.247 -0.0045 -0.16 -0.0583 -0.3186 3041044 ChemDiv3_014890 Cn1nc(c2ccc(cc2)C(=O)N)c3ccccc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E19 compound treatment 0.256 -0.0074 -0.23 0.251 -5.0E-4 -0.02 -0.1767 -0.7603 3041045 ChemDiv3_014891 Clc1ccc(NC(=O)NCCCn2ccnc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E20 compound treatment 0.274 0.0106 0.33 0.265 0.0135 0.49 0.5823 0.9817 3041046 ChemDiv3_014892 Cn1nc(C(=O)N2CCCC2)c3ccccc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E21 compound treatment 0.249 -0.0144 -0.45 0.25 -0.0015 -0.05 -0.3575 -0.787 1576461 ChemDiv3_014893 Cc1cc(C)n(CC(O)CN2c3ccccc3Sc4ccccc24)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E22 compound treatment 0.187 -0.0764 -2.39 0.193 -0.0585 -2.13 -3.1978 -0.9983 3123753 ChemDiv3_014894 COc1ccc(CCn2c(C)c3c(=O)n([nH]c3cc2=O)c4nc5ccccc5s4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E23 mock treatment 0.261 -0.0024 -0.08 0.257 0.0055 0.2 0.0885 0.4136 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 E24 positive control 0.0 -0.263 -8.25 0.003 -0.249 -9.05 -12.2303 -0.9989 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F01 compound treatment 0.115 -0.148 -4.65 0.26 0.0085 0.31 -3.067 -0.6586 3041047 ChemDiv3_014895 COc1ccc(cc1)N(C(=O)c2ccncc2)S(=O)(=O)c3ccc(OC)c(OC)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F02 compound treatment 0.138 -0.125 -3.93 0.253 0.0015 0.05 -2.738 -0.6972 3123754 ChemDiv3_014896 CC1CC(=O)c2cnc(Nc3ccccc3)nc2C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F03 compound treatment 0.263 -4.0E-4 -0.01 0.199 -0.0525 -1.91 -1.3606 -0.7117 3041048 ChemDiv3_014897 CCC(=O)N(CCC1(CCOC(C)(C)C1)c2ccccc2)Cc3ccccc3F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F04 compound treatment 0.266 0.0026 0.08 0.254 0.0025 0.09 0.1219 0.9984 1039621 ChemDiv3_014898 COc1ccc(CNc2ccccn2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F05 compound treatment 0.251 -0.0124 -0.39 0.244 -0.0075 -0.27 -0.4677 -0.9852 1464156 ChemDiv3_014899 CCN(CC)CC(O)Cn1ccc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F06 compound treatment 0.252 -0.0114 -0.36 0.256 0.0045 0.16 -0.1366 -0.3477 3041049 ChemDiv3_014900 C(Sc1nc2ccccc2[nH]1)c3cc(no3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F07 compound treatment 0.268 0.0046 0.14 0.237 -0.0145 -0.53 -0.2715 -0.4961 3123755 ChemDiv3_014901 CCc1ccccc1NC(=O)CSc2nc3cccnc3[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F08 compound treatment 0.263 -4.0E-4 -0.01 0.249 -0.0025 -0.09 -0.0732 -0.7969 3123756 ChemDiv3_014902 Oc1cccc(NC(=O)C2CC(=NO2)c3cccc(Br)c3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F09 compound treatment 0.216 -0.0474 -1.48 0.167 -0.0845 -3.08 -3.2251 -0.9441 3041050 ChemDiv3_014903 COc1ccc(Cc2nc(c(NCc3ccccc3)o2)S(=O)(=O)c4ccc(C)cc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F10 compound treatment 0.187 -0.0764 -2.39 0.268 0.0165 0.6 -1.2668 -0.5136 3123757 ChemDiv3_014904 COc1ccc(cc1OC)C2CC(n3ncc(C(=O)NCC4CCCO4)c3N2)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F11 compound treatment 0.269 0.0056 0.18 0.272 0.0205 0.75 0.6518 0.8501 3041051 ChemDiv3_014905 O=C(Nc1ccccc1)C2CC(=O)N=C(N2)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F12 compound treatment 0.169 -0.0944 -2.96 0.171 -0.0805 -2.93 -4.1628 -1.0 3123758 ChemDiv3_014906 COc1ccc(cc1)C2CC(=O)c3cnc(Nc4ccccc4OC)nc3C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F13 compound treatment 0.233 -0.0304 -0.95 0.228 -0.0235 -0.86 -1.2782 -0.9986 3041107 ChemDiv3_014907 CC1=CC(C)(C)N(C(=O)c2ccc(F)cc2)c3cc4OCOc4cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F14 compound treatment 0.245 -0.0184 -0.58 0.233 -0.0185 -0.67 -0.8837 -0.997 3041108 ChemDiv3_014908 Cc1ccc2[nH]c(NCc3ccccc3)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F15 compound treatment 0.25 -0.0134 -0.42 0.179 -0.0725 -2.64 -2.1633 -0.8093 3041109 ChemDiv3_014909 Fc1ccc(CNCc2ccccn2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F16 compound treatment 0.264 6.0E-4 0.02 0.166 -0.0855 -3.11 -2.1881 -0.7028 3041110 ChemDiv3_014910 Fc1ccc(CNC(=O)C2CC(=O)NC3=C2C(=O)CCC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F17 compound treatment 0.196 -0.0674 -2.11 0.235 -0.0165 -0.6 -1.9172 -0.8737 3041111 ChemDiv3_014911 C(Nc1ccc2n(cnc2c1)c3ccccc3)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F18 compound treatment 0.197 -0.0664 -2.08 0.215 -0.0365 -1.33 -2.41 -0.9766 3041112 ChemDiv3_014912 Cc1[nH]c2ccccc2c1C3(O)C(=O)N(CCc4ccccc4)c5ccc(Br)cc53 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F19 compound treatment 0.263 -4.0E-4 -0.01 0.256 0.0045 0.16 0.107 0.6512 3041113 ChemDiv3_014913 CCn1cnc2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F20 compound treatment 0.271 0.0076 0.24 0.255 0.0035 0.13 0.2584 0.9572 3041114 ChemDiv3_014914 NC(=O)CS(=O)(=O)c1nc2ccccc2n1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F21 compound treatment 0.246 -0.0174 -0.54 0.254 0.0025 0.09 -0.3209 -0.5809 3123759 ChemDiv3_014915 CCOC(=O)c1ccc(OCc2nc(no2)c3ccc(OC)c(OC)c3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F22 compound treatment 0.262 -0.0014 -0.04 0.258 0.0065 0.24 0.1364 0.5665 3123760 ChemDiv3_014916 CN1CCC=C(Cc2n[nH]c(=O)c3ccccc23)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F23 mock treatment 0.226 -0.0374 -1.17 0.212 -0.0395 -1.44 -1.8451 -0.9948 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 F24 positive control 0.0 -0.263 -8.25 -0.003 -0.255 -9.27 -12.3848 -0.9983 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G01 compound treatment 0.225 -0.0384 -1.2 0.183 -0.0685 -2.49 -2.6139 -0.944 3041115 ChemDiv3_014917 CCOC(=O)c1cnc(SCC(=O)Nc2ccc(C)cc2Cl)nc1N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G02 compound treatment 0.267 0.0036 0.11 0.157 -0.0945 -3.44 -2.3534 -0.6836 1620450 ChemDiv3_014918 Cc1nc2ccccc2c(O)c1CN3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G03 compound treatment 0.26 -0.0034 -0.11 0.277 0.0255 0.93 0.5813 0.622 3123761 ChemDiv3_014919 O=S(=O)(NCC1CCCO1)c2ccc(cc2)n3cccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G04 compound treatment 0.214 -0.0494 -1.55 0.212 -0.0395 -1.44 -2.1108 -0.9993 1718007 ChemDiv3_014920 O=C(CCN1CCC(C1)c2ccccc2)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G05 compound treatment 0.21 -0.0534 -1.67 0.198 -0.0535 -1.95 -2.5598 -0.9971 3123875 ChemDiv3_014921 O=c1oc2c3CN(COc3ccc2c4CCCc41)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G06 compound treatment 0.209 -0.0544 -1.7 0.221 -0.0305 -1.11 -1.9898 -0.9785 3041116 ChemDiv3_014922 CC1(C)Cc2ccccc2/C(=C/C(=O)Nc3ccccc3)/N1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G07 compound treatment 0.214 -0.0494 -1.55 0.196 -0.0555 -2.02 -2.5228 -0.9913 3123876 ChemDiv3_014923 Clc1ccc(cc1)c2cc([nH]n2)C(=O)NC3CCCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G08 compound treatment 0.217 -0.0464 -1.45 0.21 -0.0415 -1.51 -2.0959 -0.9998 1412621 ChemDiv3_014924 Fc1ccc(cc1)S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G09 compound treatment 0.137 -0.126 -3.96 0.244 -0.0075 -0.27 -2.9919 -0.7541 3041117 ChemDiv3_014925 CCCCN(C)C(=O)c1cc(n[nH]1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G10 compound treatment 0.259 -0.0044 -0.14 0.27 0.0185 0.67 0.3789 0.5511 3041118 ChemDiv3_014926 CC(=O)Nc1ccc(cc1)c2c[nH]cn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G11 compound treatment 0.265 0.0016 0.05 0.263 0.0115 0.42 0.3315 0.7861 3123877 ChemDiv3_014927 Clc1ccc(COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G12 compound treatment 0.263 -4.0E-4 -0.01 0.263 0.0115 0.42 0.2872 0.6856 3041119 ChemDiv3_014928 CCc1c(C)[nH]c2c(C#N)cnn2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G13 compound treatment 0.255 -0.0084 -0.26 0.255 0.0035 0.13 -0.0959 -0.328 1528570 ChemDiv3_014929 COc1cc(CCN(C)C)c2ccc3cc(OC)c(OC)cc3c2c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G14 compound treatment 0.239 -0.0244 -0.76 0.245 -0.0065 -0.24 -0.7076 -0.8847 3041120 ChemDiv3_014930 CC(C)(C)NCc1nc(no1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G15 compound treatment 0.251 -0.0124 -0.39 0.177 -0.0745 -2.71 -2.1927 -0.8002 1218570 ChemDiv3_014931 COc1ccc(cc1)C2CNC(=O)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G16 compound treatment 0.154 -0.109 -3.43 0.262 0.0105 0.38 -2.152 -0.6243 3123878 ChemDiv3_014932 CC1(C)CC(=O)c2cnc(NCCc3ccccc3)nc2C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G17 compound treatment 0.256 -0.0074 -0.23 0.236 -0.0155 -0.56 -0.5629 -0.9227 3041121 ChemDiv3_014933 O=C(NCCc1nc2ccccc2[nH]1)/C=C/c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G18 compound treatment 0.247 -0.0164 -0.51 0.235 -0.0165 -0.6 -0.788 -0.9969 3123879 ChemDiv3_014934 Cc1cc(C)c(C#N)c(SCCC(=O)Nc2nc(ns2)c3ccccc3)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G19 compound treatment 0.276 0.0126 0.39 0.263 0.0115 0.42 0.5751 0.9996 1238404 ChemDiv3_014935 CC(=O)Nc1c(nc2cc(C)ccn12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G20 compound treatment 0.277 0.0136 0.43 0.266 0.0145 0.53 0.6745 0.9943 3123880 ChemDiv3_014936 Cn1nc(C(=O)NC2CCCCC2)c3ccccc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G21 compound treatment 0.249 -0.0144 -0.45 0.256 0.0045 0.16 -0.203 -0.4231 1458918 ChemDiv3_014937 CC(O)Cn1c(=N)n(C)c2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G22 compound treatment 0.262 -0.0014 -0.04 0.181 -0.0705 -2.57 -1.8461 -0.7191 3123881 ChemDiv3_014938 OC(=O)C1CCCN(C1)c2c(c3ccccc3)c4cc(Cl)ccc4[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G23 mock treatment 0.137 -0.126 -3.96 0.27 0.0185 0.67 -2.3224 -0.5784 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 G24 positive control 0.0 -0.263 -8.25 -0.001 -0.253 -9.19 -12.3333 -0.9985 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H01 compound treatment 0.22 -0.0434 -1.36 0.251 -5.0E-4 -0.02 -0.9738 -0.7165 3041122 ChemDiv3_014939 CCOC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H02 compound treatment 0.267 0.0036 0.11 0.257 0.0055 0.2 0.2213 0.963 3123882 ChemDiv3_014940 CC1CC(=O)c2cnc(nc2C1)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H03 compound treatment 0.259 -0.0044 -0.14 0.263 0.0115 0.42 0.1987 0.4507 3041123 ChemDiv3_014941 Oc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H04 compound treatment 0.269 0.0056 0.18 0.268 0.0165 0.6 0.5488 0.8769 3123883 ChemDiv3_014942 CC1(C)CN=C(NCc2cccnc2)S1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H05 compound treatment 0.25 -0.0134 -0.42 0.235 -0.0165 -0.6 -0.7215 -0.9846 3123884 ChemDiv3_014943 COc1ccc(cc1)C2=NNC(=O)c3ccccc3C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H06 compound treatment 0.225 -0.0384 -1.2 0.244 -0.0075 -0.27 -1.0434 -0.8461 3041124 ChemDiv3_014944 Cc1cn(CCC(=O)O)c(=O)[nH]c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H07 compound treatment 0.273 0.0096 0.3 0.115 -0.137 -4.97 -3.3019 -0.6631 3123885 ChemDiv3_014945 CS(=O)(=O)N1CC(=O)Nc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H08 compound treatment 0.161 -0.102 -3.21 0.249 -0.0025 -0.09 -2.3317 -0.7269 3041125 ChemDiv3_014946 COC(=O)c1ccccc1NC(=O)C2CC(=NO2)c3cccc(Br)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H09 compound treatment 0.24 -0.0234 -0.73 0.237 -0.0145 -0.53 -0.8915 -0.9871 3123886 ChemDiv3_014947 O=S(=O)(c1nc(oc1NCc2ccccc2)c3cccs3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H10 compound treatment 0.253 -0.0104 -0.33 0.266 0.0145 0.53 0.1431 0.2306 3123887 ChemDiv3_014948 O=C(Nc1ccc(cc1)N2C(=O)c3cccnc3C2=O)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H11 compound treatment 0.264 6.0E-4 0.02 0.27 0.0185 0.67 0.4896 0.7265 3041126 ChemDiv3_014949 CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CN4CCN(CC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H12 compound treatment 0.256 -0.0074 -0.23 0.223 -0.0285 -1.04 -0.8976 -0.8442 3123888 ChemDiv3_014950 O=C1CC(CC2=C1C=Nc3ccccc3N2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H13 compound treatment 0.261 -0.0024 -0.08 0.243 -0.0085 -0.31 -0.272 -0.854 3123889 ChemDiv3_014951 CCCN1C(=O)C(O)(CC(=O)c2ccc(OC)cc2OC)c3cc(Br)ccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H14 compound treatment 0.219 -0.0444 -1.39 0.102 -0.149 -5.44 -4.8323 -0.8601 3041127 ChemDiv3_014952 COc1ccc2[nH]c(NCc3ccccc3)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H15 compound treatment 0.145 -0.118 -3.71 0.238 -0.0135 -0.49 -2.9692 -0.7939 3123890 ChemDiv3_014953 Cc1cc(C)cc(c1)N2C(=O)CC(C2=O)n3ccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H16 compound treatment 0.198 -0.0654 -2.05 0.257 0.0055 0.2 -1.3065 -0.6349 3041128 ChemDiv3_014954 CCN(CC)C(=O)c1csc(Nc2ccc(OC)cc2)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H17 compound treatment 0.253 -0.0104 -0.33 0.243 -0.0085 -0.31 -0.4491 -0.9997 3123891 ChemDiv3_014955 Cn1c(CN2CCOCC2)nc3cc(NS(=O)(=O)c4ccc(F)cc4)ccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H18 compound treatment 0.261 -0.0024 -0.08 0.248 -0.0035 -0.13 -0.1433 -0.9683 3041129 ChemDiv3_014956 OC(=O)c1cc(NCc2ccccc2)ccc1N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H19 compound treatment 0.226 -0.0374 -1.17 0.22 -0.0315 -1.15 -1.6391 -0.9999 3123892 ChemDiv3_014957 COc1ccc(cc1)n2cnc3cc(NC(=O)c4cccs4)ccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H20 compound treatment 0.243 -0.0204 -0.64 0.224 -0.0275 -1.0 -1.1597 -0.9764 3041130 ChemDiv3_014958 Cc1cc(c2noc(n2)c3ccccc3C)c4ccccc4n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H21 compound treatment 0.237 -0.0264 -0.83 0.1 -0.152 -5.52 -4.4852 -0.8041 3123893 ChemDiv3_014959 OC1=CONN1c2cccc3ncccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H22 compound treatment 0.137 -0.126 -3.96 0.251 -5.0E-4 -0.02 -2.8116 -0.7104 3123894 ChemDiv3_014960 COc1ccc(CNC(=O)c2cn(C)c(=O)c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H23 mock treatment 0.261 -0.0024 -0.08 0.255 0.0035 0.13 0.037 0.2499 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 H24 positive control 0.0 -0.263 -8.25 -0.001 -0.253 -9.19 -12.3333 -0.9985 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I01 compound treatment 0.216 -0.0474 -1.48 0.266 0.0145 0.53 -0.6762 -0.4292 3041131 ChemDiv3_014961 Cc1ccc2n(C)c3c(=O)n(c4ccccc4)c(=O)n(CC(=O)c5ccccc5)c3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I02 compound treatment 0.273 0.0096 0.3 0.257 0.0055 0.2 0.3542 0.9805 3123895 ChemDiv3_014962 Cc1cc(C)nc(NC(=N)NCc2ccccc2)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I03 compound treatment 0.242 -0.0214 -0.67 0.236 -0.0155 -0.56 -0.8729 -0.9964 3123896 ChemDiv3_014963 CC(C)N(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)n3cccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I04 compound treatment 0.259 -0.0044 -0.14 0.225 -0.0265 -0.96 -0.7797 -0.8 3041132 ChemDiv3_014964 CC1(CNC(=O)C1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I05 compound treatment 0.171 -0.0924 -2.89 0.237 -0.0145 -0.53 -2.4193 -0.8226 3123897 ChemDiv3_014965 CCOC(=O)C1=C(CN2CC(C)CC(C)C2)NC(=O)NC1c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I06 compound treatment 0.25 -0.0134 -0.42 0.195 -0.0565 -2.06 -1.7514 -0.8342 3041133 ChemDiv3_014966 CC1CCN(CC1)C(=N)Nc2nc(C)cc(C)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I07 compound treatment 0.213 -0.0504 -1.58 0.219 -0.0325 -1.18 -1.9527 -0.9899 3123898 ChemDiv3_014967 Cc1ccsc1CCNC(=O)c2cc(n[nH]2)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I08 compound treatment 0.212 -0.0514 -1.61 0.264 0.0125 0.46 -0.8163 -0.488 1144393 ChemDiv3_014968 Fc1ccc(cc1)S(=O)(=O)N2Cc3ccccc3CC2C(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I09 compound treatment 0.252 -0.0114 -0.36 0.254 0.0025 0.09 -0.1881 -0.5105 3123899 ChemDiv3_014969 O=C(NCc1ccccc1)c2cc(n[nH]2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I10 compound treatment 0.159 -0.104 -3.27 0.2 -0.0515 -1.88 -3.6376 -0.9652 3123900 ChemDiv3_014970 COc1ccc(cc1)c2n[nH]c3C(=O)N(C(c23)c4ccccc4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I11 compound treatment 0.263 -4.0E-4 -0.01 0.246 -0.0055 -0.2 -0.1505 -0.7499 3041134 ChemDiv3_014971 Cc1ccccc1COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I12 compound treatment 0.241 -0.0224 -0.7 0.258 0.0065 0.24 -0.3286 -0.4439 3123901 ChemDiv3_014972 CN(C1CCCCC1)C(=N)Nc2nc(C)cc(C)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I13 compound treatment 0.179 -0.0844 -2.64 0.127 -0.125 -4.53 -5.0743 -0.967 1922882 ChemDiv3_014973 Cc1ccc(O)c(c1)C2=Nc3ccccc3C2(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I14 compound treatment 0.187 -0.0764 -2.39 0.249 -0.0025 -0.09 -1.756 -0.7335 3041136 ChemDiv3_014974 COc1ccc(NCc2nc(no2)c3ccccc3)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I15 compound treatment 0.24 -0.0234 -0.73 0.256 0.0045 0.16 -0.4023 -0.5358 1555304 ChemDiv3_014975 CNC(=O)Nc1cc(no1)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I16 compound treatment 0.235 -0.0284 -0.89 0.261 0.0095 0.35 -0.3842 -0.4027 3041137 ChemDiv3_014976 COc1ccc2c(C)nc(O)cc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I17 compound treatment 0.265 0.0016 0.05 0.262 0.0105 0.38 0.3058 0.793 1919870 ChemDiv3_014977 CNC(=O)NC1CCCCc2sccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I18 compound treatment 0.261 -0.0024 -0.08 0.263 0.0115 0.42 0.2429 0.5711 3124156 ChemDiv3_014978 Cn1cc(C2CC(=O)N(C2=O)c3ccc(O)cc3)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I19 compound treatment 0.266 0.0026 0.08 0.262 0.0105 0.38 0.3279 0.8389 1511504 ChemDiv3_014979 O=C1CCCc2nc(sc12)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I20 compound treatment 0.234 -0.0294 -0.92 0.213 -0.0385 -1.4 -1.6422 -0.9792 3040062 ChemDiv3_014980 COc1cccc(c1)C2N(CCCN(C)C)C(=O)c3oc4ccc(C)cc4c(=O)c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I21 compound treatment 0.141 -0.122 -3.83 0.245 -0.0065 -0.24 -2.8775 -0.7493 1483465 ChemDiv3_014981 CCc1ccc(cc1)C(=O)Cn2c(NCCO)nc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I22 compound treatment 0.239 -0.0244 -0.76 0.25 -0.0015 -0.05 -0.5789 -0.7557 3040063 ChemDiv3_014982 Cc1cc(C)n(n1)c2nc(nc3CC(C)(C)OCc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I23 mock treatment 0.245 -0.0184 -0.58 0.219 -0.0325 -1.18 -1.2442 -0.9453 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 I24 positive control 0.0 -0.263 -8.25 -0.001 -0.253 -9.19 -12.3333 -0.9985 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J01 compound treatment 0.182 -0.0814 -2.55 0.221 -0.0305 -1.11 -2.5876 -0.9307 3040065 ChemDiv3_014983 CC(C)COC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J02 compound treatment 0.258 -0.0054 -0.17 0.253 0.0015 0.05 -0.0809 -0.4555 3040067 ChemDiv3_014984 CC1CC(=O)c2c(C)nc(NCc3ccco3)nc2C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J03 compound treatment 0.244 -0.0194 -0.61 0.233 -0.0185 -0.67 -0.9059 -0.9987 3040068 ChemDiv3_014985 CC1CCN(CC1)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J04 compound treatment 0.246 -0.0174 -0.54 0.267 0.0155 0.56 0.0138 0.0176 3040069 ChemDiv3_014986 COc1oc(nc1C(F)(F)F)c2ccc(F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J05 compound treatment 0.266 0.0026 0.08 0.232 -0.0195 -0.71 -0.4445 -0.622 3124016 ChemDiv3_014987 Cc1cc(C)cc(CC2CC(=O)N(CC(=O)O)C2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J06 compound treatment 0.269 0.0056 0.18 0.25 -0.0015 -0.05 0.0854 0.4648 3040071 ChemDiv3_014988 C[C@H]1C(O[C@@H]2C(OC(=O)C)C(=O)OC12)n3ccc(=O)[nH]c3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J07 compound treatment 0.213 -0.0504 -1.58 0.23 -0.0215 -0.78 -1.6695 -0.9477 3124017 ChemDiv3_014989 Cc1cccc(c1)C(=O)c2c([nH]c(=O)c3ccccc23)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J08 compound treatment 0.257 -0.0064 -0.2 0.261 0.0095 0.35 0.1029 0.2574 3124018 ChemDiv3_014990 CSc1ccccc1NC(=O)C2CC(=NO2)c3cccc(Br)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J09 compound treatment 0.256 -0.0074 -0.23 0.253 0.0015 0.05 -0.1252 -0.526 3040073 ChemDiv3_014991 Cc1nc2ccccc2n1C/C=C/c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J10 compound treatment 0.243 -0.0204 -0.64 0.208 -0.0435 -1.58 -1.5717 -0.9203 3124019 ChemDiv3_014992 COc1cccc2C(CC(=O)c3ccc(F)cc3)C4=C(CC(C)(C)CC4=O)Oc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J11 compound treatment 0.266 0.0026 0.08 0.283 0.0315 1.15 0.8686 0.7554 3040075 ChemDiv3_014993 CSc1ccccc1NC2=NS(=O)(=O)c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J12 compound treatment 0.221 -0.0424 -1.33 0.218 -0.0335 -1.22 -1.8013 -0.9991 3124020 ChemDiv3_014994 CCN1CCN(CC1)c2ncc3C(=O)CC(Cc3n2)c4cc(OC)c(OC)c(OC)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J13 compound treatment 0.259 -0.0044 -0.14 0.258 0.0065 0.24 0.0699 0.2553 3040077 ChemDiv3_014995 Cn1c(CN2CCOCC2)nnc1SCc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J14 compound treatment 0.253 -0.0104 -0.33 0.244 -0.0075 -0.27 -0.4234 -0.9962 3124021 ChemDiv3_014996 FC(F)(F)c1nc2[nH]c(cc(=O)n2n1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J15 compound treatment 0.212 -0.0514 -1.61 0.255 0.0035 0.13 -1.048 -0.6491 3040079 ChemDiv3_014997 Fc1ccccc1N2C(=O)Cn3c2nc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J16 compound treatment 0.248 -0.0154 -0.48 0.259 0.0075 0.27 -0.1479 -0.2669 3124022 ChemDiv3_014998 Cn1c(cn2cc(nc12)c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J17 compound treatment 0.252 -0.0114 -0.36 0.255 0.0035 0.13 -0.1623 -0.4282 3040081 ChemDiv3_014999 CCn1c(NCc2ccccn2)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J18 compound treatment 0.217 -0.0464 -1.45 0.213 -0.0385 -1.4 -2.0186 -0.9998 3124023 ChemDiv3_015000 COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)CSc4nc5ccccc5o4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J19 compound treatment 0.238 -0.0254 -0.8 0.182 -0.0695 -2.53 -2.3518 -0.8866 3040082 ChemDiv3_015001 COc1ccccc1OCCn2c(N)nc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J20 compound treatment 0.213 -0.0504 -1.58 0.252 5.0E-4 0.02 -1.1031 -0.6989 3124024 ChemDiv3_015002 COC(=O)c1ccc(cc1)c2nc(no2)c3cc(C)nc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J21 compound treatment 0.249 -0.0144 -0.45 0.259 0.0075 0.27 -0.1257 -0.2385 1874332 ChemDiv3_015003 O=C(Nc1cnc2ccccn2c1=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J22 compound treatment 0.255 -0.0084 -0.26 0.21 -0.0415 -1.51 -1.2545 -0.8179 3124025 ChemDiv3_015004 CN(C(=O)c1cn(C)c(=O)c2ccccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J23 mock treatment 0.265 0.0016 0.05 0.257 0.0055 0.2 0.177 0.8576 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 J24 positive control 0.001 -0.262 -8.22 0.0 -0.252 -9.16 -12.2854 -0.9985 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K01 compound treatment 0.226 -0.0374 -1.17 0.245 -0.0065 -0.24 -0.9955 -0.8332 3124026 ChemDiv3_015005 Fc1ccccc1N/C=C/2\C(=O)c3ccccc3N(Cc4ccc(Cl)cc4)S2(=O)=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K02 compound treatment 0.275 0.0116 0.36 0.226 -0.0255 -0.93 -0.3997 -0.4009 1232514 ChemDiv3_015006 CC(C)CC(=O)CC1(O)C(=O)Nc2ccccc21 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K03 compound treatment 0.193 -0.0704 -2.2 0.242 -0.0095 -0.35 -1.8034 -0.8082 3124027 ChemDiv3_015007 CSc1cccc(NS(=O)(=O)c2ccc(cc2)n3cccn3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K04 compound treatment 0.164 -0.0994 -3.11 0.173 -0.0785 -2.86 -4.2221 -0.9991 3040086 ChemDiv3_015008 O=C1CC(=Nc2ccccc2N1)/C=C/c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K05 compound treatment 0.226 -0.0374 -1.17 0.143 -0.109 -3.95 -3.6216 -0.8789 3124028 ChemDiv3_015009 CCOC(=O)C1=C(CN(C)c2ccccc2)NC(=O)NC1c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K06 compound treatment 0.183 -0.0804 -2.52 0.224 -0.0275 -1.0 -2.4883 -0.9184 3040088 ChemDiv3_015010 CN(C)CCCNc1c2CCCc2nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K07 compound treatment 0.249 -0.0144 -0.45 0.229 -0.0225 -0.82 -0.8981 -0.9604 3040152 ChemDiv3_015011 COc1ccc(C)cc1NC(=O)c2cc(n[nH]2)C3CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K08 compound treatment 0.257 -0.0064 -0.2 0.269 0.0175 0.64 0.3089 0.4624 1461241 ChemDiv3_015012 CCN(C(=O)C1Cc2ccccc2CN1S(=O)(=O)c3ccc(F)cc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K09 compound treatment 0.261 -0.0024 -0.08 0.258 0.0065 0.24 0.1142 0.4599 3040154 ChemDiv3_015013 CCN(CC)C(=O)c1cc(n[nH]1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K10 compound treatment 0.252 -0.0114 -0.36 0.246 -0.0055 -0.2 -0.394 -0.9627 3040155 ChemDiv3_015014 Cc1cc(C)nc(NC2=NCCN2)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K11 compound treatment 0.268 0.0046 0.14 0.284 0.0325 1.18 0.9386 0.7874 3040157 ChemDiv3_015015 Cc1ccccc1C2Nc3ccccc3S(=O)(=O)N2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K12 compound treatment 0.217 -0.0464 -1.45 0.204 -0.0475 -1.73 -2.2504 -0.9962 1663841 ChemDiv3_015016 CCOC(=O)c1cnc2ccc(cc2c1NCCN(C)C)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K13 compound treatment 0.262 -0.0014 -0.04 0.266 0.0145 0.53 0.3423 0.6462 1496276 ChemDiv3_015017 O=C1N(CCC2=NCCc3ccccc23)C(=O)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K14 compound treatment 0.262 -0.0014 -0.04 0.258 0.0065 0.24 0.1364 0.5665 3040159 ChemDiv3_015018 NC(=O)CCn1nc(c2ccccc2)c3ccccc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K15 compound treatment 0.244 -0.0194 -0.61 0.263 0.0115 0.42 -0.1335 -0.1809 3040160 ChemDiv3_015019 COCc1cc(C)[nH]c(=O)c1C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K16 compound treatment 0.23 -0.0334 -1.05 0.241 -0.0105 -0.38 -1.0099 -0.9069 3124029 ChemDiv3_015020 Cc1n[nH]c2NC(=O)CC(c12)c3ccc4ccccc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K17 compound treatment 0.264 6.0E-4 0.02 0.256 0.0045 0.16 0.1291 0.7831 3040162 ChemDiv3_015021 CCC1(CC)Cc2ccccc2C(=O)N1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K18 compound treatment 0.268 0.0046 0.14 0.229 -0.0225 -0.82 -0.4774 -0.574 1313313 ChemDiv3_015022 Cc1nc(C)c2c(=O)cc([nH]c2n1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K19 compound treatment 0.232 -0.0314 -0.98 0.183 -0.0685 -2.49 -2.4589 -0.9172 1189980 ChemDiv3_015023 Fc1ccc(Cc2nc3ccccc3[nH]2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K20 compound treatment 0.252 -0.0114 -0.36 0.252 5.0E-4 0.02 -0.2395 -0.6702 3124030 ChemDiv3_015024 COC(=O)c1ccc(cc1)C2N(CCCN(C)C)C(=O)c3oc4ccc(F)cc4c(=O)c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K21 compound treatment 0.213 -0.0504 -1.58 0.253 0.0015 0.05 -1.0773 -0.6822 1271487 ChemDiv3_015025 CCCCn1c(=N)n(CC(=O)OC)c2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K22 compound treatment 0.273 0.0096 0.3 0.193 -0.0585 -2.13 -1.2936 -0.6014 3124031 ChemDiv3_015026 COc1ccc(cc1)C2(CNC(=O)CCC(=O)O)CCOCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K23 mock treatment 0.273 0.0096 0.3 0.271 0.0195 0.71 0.7146 0.9268 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 K24 positive control 0.002 -0.261 -8.19 0.001 -0.251 -9.12 -12.2375 -0.9985 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L01 compound treatment 0.23 -0.0334 -1.05 0.271 0.0195 0.71 -0.2375 -0.1879 3040165 ChemDiv3_015027 Cc1cc(C)nc(NCCCN2CCOCC2)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L02 compound treatment 0.263 -4.0E-4 -0.01 0.234 -0.0175 -0.64 -0.4594 -0.7209 3124032 ChemDiv3_015028 Clc1ccc(SCc2cc(=O)c3c(=O)n([nH]c3[nH]2)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L03 compound treatment 0.2 -0.0634 -1.99 0.267 0.0155 0.56 -1.0047 -0.4868 3040167 ChemDiv3_015029 Cn1c(=O)n(C)c2cc(ccc12)S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L04 compound treatment 0.27 0.0066 0.21 0.202 -0.0495 -1.8 -1.1283 -0.622 3124033 ChemDiv3_015030 OC(=O)c1ccc(NCc2cccnc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L05 compound treatment 0.243 -0.0204 -0.64 0.252 5.0E-4 0.02 -0.4388 -0.6867 3124034 ChemDiv3_015031 Fc1cnc(nc1N2CCc3ccccc23)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L06 compound treatment 0.193 -0.0704 -2.2 0.267 0.0155 0.56 -1.1597 -0.5096 3040169 ChemDiv3_015032 Clc1ccc(Cn2ccc(nc2=O)N3CCOCC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L07 compound treatment 0.217 -0.0464 -1.45 0.187 -0.0645 -2.35 -2.6881 -0.9734 3124035 ChemDiv3_015033 COc1ccc(NC(c2ccccn2)c3oc(CO)cc(=O)c3O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L08 compound treatment 0.245 -0.0184 -0.58 0.246 -0.0055 -0.2 -0.549 -0.9001 3040171 ChemDiv3_015034 Cc1cc(NC(=O)C2CC(=NO2)c3ccc(Cl)cc3)no1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L09 compound treatment 0.257 -0.0064 -0.2 0.196 -0.0555 -2.02 -1.5707 -0.7734 3124036 ChemDiv3_015035 Fc1ccc(cc1)C(=O)NCCCc2nc3ccccc3[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L10 compound treatment 0.257 -0.0064 -0.2 0.262 0.0105 0.38 0.1286 0.298 3040173 ChemDiv3_015036 N1N=C(c2ccncc2)c3ccccc3N=C1c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L11 compound treatment 0.203 -0.0604 -1.89 0.208 -0.0435 -1.58 -2.4574 -0.9961 3124037 ChemDiv3_015037 O=C(CC1Nc2cccc3cccc(NC1=O)c23)Nc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L12 compound treatment 0.248 -0.0154 -0.48 0.253 0.0015 0.05 -0.3024 -0.623 3124038 ChemDiv3_015038 Cc1nc2[nH]c(CSc3ccc(Cl)cc3)cc(=O)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L13 compound treatment 0.266 0.0026 0.08 0.267 0.0155 0.56 0.4566 0.8008 1308709 ChemDiv3_015039 Cc1nc(c(CC(=O)O)s1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L14 compound treatment 0.21 -0.0534 -1.67 0.245 -0.0065 -0.24 -1.3497 -0.7992 3124039 ChemDiv3_015040 COc1ccc(cc1)C2CC(=O)c3cnn(c4nc5ccccc5s4)c3C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L15 compound treatment 0.252 -0.0114 -0.36 0.26 0.0085 0.31 -0.0336 -0.0711 3040237 ChemDiv3_015041 COc1cc(CO)ccc1Oc2nnnn2c3ccc(cc3)C(=O)N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L16 compound treatment 0.236 -0.0274 -0.86 0.232 -0.0195 -0.71 -1.1088 -0.9956 3040238 ChemDiv3_015042 Cn1c(cn2cc(nc12)c3ccc(Br)cc3)c4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L17 compound treatment 0.247 -0.0164 -0.51 0.242 -0.0095 -0.35 -0.6077 -0.9815 3040240 ChemDiv3_015043 CCCCn1c(NCc2ccccn2)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L18 compound treatment 0.261 -0.0024 -0.08 0.233 -0.0185 -0.67 -0.5295 -0.7811 1524459 ChemDiv3_015044 OC(=O)CSCC(=O)N1CCn2c3C1CCCc3c4cc(ccc24)C5CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L19 compound treatment 0.23 -0.0334 -1.05 0.231 -0.0205 -0.75 -1.2674 -0.9863 3040242 ChemDiv3_015045 COc1ccccc1OCCn2c(CO)nc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L20 compound treatment 0.276 0.0126 0.39 0.266 0.0145 0.53 0.6523 0.9897 3040243 ChemDiv3_015046 CCc1nc(c(C#N)cc1C)S(=O)(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L21 compound treatment 0.225 -0.0384 -1.2 0.231 -0.0205 -0.75 -1.3781 -0.9737 3040245 ChemDiv3_015047 Cc1sc2nc(SCc3nc(no3)c4cccs4)n(c5ccccc5)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L22 compound treatment 0.265 0.0016 0.05 0.214 -0.0375 -1.37 -0.9301 -0.6807 3124040 ChemDiv3_015048 CCOC(=O)c1cn(C)c(=O)c2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L23 mock treatment 0.268 0.0046 0.14 0.263 0.0115 0.42 0.3979 0.8987 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 L24 positive control 0.0 -0.263 -8.25 -0.001 -0.253 -9.19 -12.3333 -0.9985 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M01 compound treatment 0.193 -0.0704 -2.2 0.202 -0.0495 -1.8 -2.8333 -0.995 3124041 ChemDiv3_015049 Clc1ccc(CN2c3ccccc3C(=O)/C(=C\NCc4ccccc4)/S2(=O)=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M02 compound treatment 0.244 -0.0194 -0.61 0.264 0.0125 0.46 -0.1077 -0.1419 1486647 ChemDiv3_015050 Cn1c(Cn2cnc3ccccc23)nc4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M03 compound treatment 0.243 -0.0204 -0.64 0.245 -0.0065 -0.24 -0.6191 -0.9087 3124042 ChemDiv3_015051 CC(C)c1ccc(NS(=O)(=O)c2ccc(cc2)n3cccn3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M04 compound treatment 0.277 0.0136 0.43 0.178 -0.0735 -2.68 -1.5913 -0.5872 1054354 ChemDiv3_015052 Cc1cc(O)nc(n1)N2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M05 compound treatment 0.225 -0.0384 -1.2 0.263 0.0115 0.42 -0.5542 -0.4352 3040248 ChemDiv3_015053 CCOC(=O)c1cc(C)n(CC2CCC(CC2)C(=O)N3CCCC3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M06 compound treatment 0.263 -4.0E-4 -0.01 0.265 0.0135 0.49 0.3387 0.6889 3124043 ChemDiv3_015054 CCC(=O)NC(C)Cc1c[nH]c2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M07 compound treatment 0.229 -0.0344 -1.08 0.203 -0.0485 -1.77 -2.0104 -0.9719 3124044 ChemDiv3_015055 CCOc1ccc(cc1)c2cc([nH]n2)C(=O)NC(C)c3ccc4OCCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M08 compound treatment 0.281 0.0176 0.55 0.273 0.0215 0.78 0.9433 0.9852 1604600 ChemDiv3_015056 Fc1ccc(cc1)S(=O)(=O)N2Cc3ccccc3CC2C(=O)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M09 compound treatment 0.244 -0.0194 -0.61 0.181 -0.0705 -2.57 -2.2447 -0.8509 3124157 ChemDiv3_015057 Cc1ccnc(NC(=O)c2cc(n[nH]2)c3ccc(C)c(C)c3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M10 compound treatment 0.26 -0.0034 -0.11 0.269 0.0175 0.64 0.3753 0.5809 1188380 ChemDiv3_015058 NC(=O)COc1cccc2cccnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M11 compound treatment 0.215 -0.0484 -1.52 0.204 -0.0475 -1.73 -2.2947 -0.9978 3124158 ChemDiv3_015059 Cc1cccc(C)c1Nc2nn3c(=O)c4ccccc4nc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M12 compound treatment 0.247 -0.0164 -0.51 0.254 0.0025 0.09 -0.2988 -0.5728 3040251 ChemDiv3_015060 CN1CCc2c(C1=O)n(CC(O)CN3CCCC3)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M13 compound treatment 0.234 -0.0294 -0.92 0.23 -0.0215 -0.78 -1.2045 -0.9967 1660192 ChemDiv3_015061 Oc1cccc(c1)C2CC(=O)c3c(N2)ccc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M14 compound treatment 0.256 -0.0074 -0.23 0.253 0.0015 0.05 -0.1252 -0.526 1347735 ChemDiv3_015062 Cc1ccc(cc1)S(=O)(=O)N(CC(=O)N2CCCCC2)C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M15 compound treatment 0.254 -0.0094 -0.29 0.246 -0.0055 -0.2 -0.3497 -0.9824 1103139 ChemDiv3_015063 Cc1ccc(cc1)c2cn3CCSc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M16 compound treatment 0.225 -0.0384 -1.2 0.229 -0.0225 -0.82 -1.4296 -0.9825 3124159 ChemDiv3_015064 CC(Nc1nc2ccccc2n1CC=C)c3cc(Cl)ccc3O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M17 compound treatment 0.255 -0.0084 -0.26 0.176 -0.0755 -2.75 -2.1299 -0.7712 1357733 ChemDiv3_015065 CCOc1ccc2[nH]c(NCCO)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M18 compound treatment 0.21 -0.0534 -1.67 0.24 -0.0115 -0.42 -1.4785 -0.8577 3040255 ChemDiv3_015066 CCN(c1ccccc1)c2cc(=O)n(C)c(=O)[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M19 compound treatment 0.275 0.0116 0.36 0.271 0.0195 0.71 0.7589 0.9516 3040193 ChemDiv3_015067 Cc1ccc(cc1)c2cc(on2)C(=O)N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M20 compound treatment 0.227 -0.0364 -1.14 0.241 -0.0105 -0.38 -1.0763 -0.8953 3040107 ChemDiv3_015068 CCN1CCOC(CC(=O)Nc2cccc(OC)c2)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M21 compound treatment 0.249 -0.0144 -0.45 0.22 -0.0315 -1.15 -1.1299 -0.9168 1581966 ChemDiv3_015069 Cc1ccc2[nH]c(NCCO)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M22 compound treatment 0.244 -0.0194 -0.61 0.24 -0.0115 -0.42 -0.7256 -0.9835 3040109 ChemDiv3_015070 O=c1[nH][nH]c(=O)c2c(NS(=O)(=O)c3ccccc3)cccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M23 mock treatment 0.271 0.0076 0.24 0.264 0.0125 0.46 0.4901 0.9543 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 M24 positive control -0.001 -0.264 -8.28 -0.002 -0.254 -9.23 -12.3812 -0.9985 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N01 compound treatment 0.227 -0.0364 -1.14 0.226 -0.0255 -0.93 -1.4625 -0.9948 3040112 ChemDiv3_015071 Cc1cc(C)nc(Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N02 compound treatment 0.255 -0.0084 -0.26 0.255 0.0035 0.13 -0.0959 -0.328 3040113 ChemDiv3_015072 O=c1n([nH]c2[nH]c(CSc3nnnn3c4ccccc4)cc(=O)c12)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N03 compound treatment 0.201 -0.0624 -1.95 0.143 -0.109 -3.95 -4.1752 -0.9473 3040114 ChemDiv3_015073 CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)N(C(=O)c4ccncc4)c5ccc(OC)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N04 compound treatment 0.273 0.0096 0.3 0.217 -0.0345 -1.26 -0.6757 -0.5231 3040117 ChemDiv3_015074 Cc1cc(on1)c2ccccc2C(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N05 compound treatment 0.233 -0.0304 -0.95 0.26 0.0085 0.31 -0.4543 -0.4538 1284849 ChemDiv3_015075 O=C1CC(C(=O)N1c2ccccc2)c3c[nH]c4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N06 compound treatment 0.266 0.0026 0.08 0.268 0.0165 0.6 0.4824 0.7957 3124160 ChemDiv3_015076 O=C(NCCCn1ccnc1)c2cc3nc(cc(c4ccccc4)n3n2)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N07 compound treatment 0.272 0.0086 0.27 0.237 -0.0145 -0.53 -0.1829 -0.3086 3040120 ChemDiv3_015077 CC(C)CC(Nc1ncnc2c3ccccc3oc12)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N08 compound treatment 0.274 0.0106 0.33 0.243 -0.0085 -0.31 0.0159 0.0349 3124161 ChemDiv3_015078 Clc1ccc(cc1)C2=NOC(C2)C(=O)N3CCN(CC3)C(=O)c4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N09 compound treatment 0.217 -0.0464 -1.45 0.211 -0.0405 -1.47 -2.0701 -1.0 3040123 ChemDiv3_015079 CCOC(=O)c1c(Cc2cccc(C)c2)c[nH]c1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N10 compound treatment 0.261 -0.0024 -0.08 0.274 0.0225 0.82 0.5262 0.6396 3124162 ChemDiv3_015080 CCc1c(C)nc2SCC(CS(=O)(=O)c3ccc(C)cc3)n2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N11 compound treatment 0.21 -0.0534 -1.67 0.229 -0.0225 -0.82 -1.7617 -0.9461 3040127 ChemDiv3_015081 CCN(CC)C(=O)Cn1c(nc2ccccc12)S(=O)(=O)Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N12 compound treatment 0.261 -0.0024 -0.08 0.26 0.0085 0.31 0.1657 0.5203 3124163 ChemDiv3_015082 CC1=NN(C(=O)C1Cc2ccccc2)c3nc4ccccc4[nH]3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N13 compound treatment 0.244 -0.0194 -0.61 0.271 0.0195 0.71 0.0725 0.0776 3040195 ChemDiv3_015083 CCn1c(SCC(=O)N2CCCCC2)nnc1c3ccccc3O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N14 compound treatment 0.23 -0.0334 -1.05 0.19 -0.0615 -2.24 -2.323 -0.9399 3040197 ChemDiv3_015084 CC(C)c1ccc(cc1)C2CC(=O)c3cnc4c(c(C)nn4c3C2)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N15 compound treatment 0.262 -0.0014 -0.04 0.252 5.0E-4 0.02 -0.0181 -0.3818 3040198 ChemDiv3_015085 O(c1nnnn1c2ccccc2)c3cccc4cccnc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N16 compound treatment 0.221 -0.0424 -1.33 0.222 -0.0295 -1.07 -1.6984 -0.9945 3040201 ChemDiv3_015086 CCCCn1c(NCc2cccc(Cl)c2)ncc1c3ccc(OCC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N17 compound treatment 0.261 -0.0024 -0.08 0.182 -0.0695 -2.53 -1.8425 -0.7278 3040202 ChemDiv3_015087 C(Nc1nc2ccccc2n1Cc3ccccc3)c4ccncc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N18 compound treatment 0.198 -0.0654 -2.05 0.188 -0.0635 -2.31 -3.083 -0.9982 3040204 ChemDiv3_015088 Cc1n[nH]c(C)c1Nc2nc(cs2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N19 compound treatment 0.251 -0.0124 -0.39 0.239 -0.0125 -0.46 -0.5964 -0.9969 3124164 ChemDiv3_015089 CC1CCCC(C)N1CC(O)Cn2cc(/C=N/O)c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N20 compound treatment 0.245 -0.0184 -0.58 0.261 0.0095 0.35 -0.1628 -0.2423 1537967 ChemDiv3_015090 Fc1ccc(c(F)c1)n2cc(C(=O)N3CCN(CC3)c4ccccc4)c5ccccc5c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N21 compound treatment 0.246 -0.0174 -0.54 0.24 -0.0115 -0.42 -0.6814 -0.9915 3124165 ChemDiv3_015091 O=c1cc(nc(SCc2nc(no2)c3cccs3)[nH]1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N22 compound treatment 0.265 0.0016 0.05 0.262 0.0105 0.38 0.3058 0.793 3040208 ChemDiv3_015092 Cn1cc(C(=O)Nc2cccnc2)c3ccccc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N23 mock treatment 0.274 0.0106 0.33 0.266 0.0145 0.53 0.608 0.975 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 N24 positive control 0.001 -0.262 -8.22 -0.011 -0.263 -9.56 -12.5686 -0.9972 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O01 compound treatment 0.213 -0.0504 -1.58 0.263 0.0115 0.42 -0.8199 -0.5021 3124166 ChemDiv3_015093 O=S(=O)(NCCC1=CCCCC1)c2ccc(cc2)n3cccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O02 compound treatment 0.275 0.0116 0.36 0.267 0.0155 0.56 0.6559 0.9773 1235889 ChemDiv3_015094 COc1ccccc1C(=O)c2nc3ccccc3n2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O03 compound treatment 0.257 -0.0064 -0.2 0.237 -0.0145 -0.53 -0.515 -0.912 3124167 ChemDiv3_015095 CC(CNS(=O)(=O)c1ccc(cc1)n2cccn2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O04 compound treatment 0.243 -0.0204 -0.64 0.268 0.0165 0.6 -0.0269 -0.0306 1613440 ChemDiv3_015096 CC1=CCC2C(C1)C(=O)N(C2=O)c3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O05 compound treatment 0.26 -0.0034 -0.11 0.259 0.0075 0.27 0.1178 0.402 3124168 ChemDiv3_015097 CCOC(=O)c1cc(C)n(CC2CCC(CC2)C(=O)NCc3ccccc3)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O06 compound treatment 0.268 0.0046 0.14 0.267 0.0155 0.56 0.5009 0.86 1590447 ChemDiv3_015098 O=C1NCCCC(=C1NCc2ccccc2)C#N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O07 compound treatment 0.237 -0.0264 -0.83 0.212 -0.0395 -1.44 -1.6016 -0.9654 3040277 ChemDiv3_015099 O=C(NCCC1=CCCCC1)c2cc(n[nH]2)c3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O08 compound treatment 0.287 0.0236 0.74 0.247 -0.0045 -0.16 0.4067 0.5373 3040279 ChemDiv3_015100 CC1(C)CC(CC(=O)O)(CCO1)c2ccc(F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O09 compound treatment 0.224 -0.0394 -1.23 0.219 -0.0325 -1.18 -1.7092 -0.9998 3040282 ChemDiv3_015101 Cc1ccc(cc1C)c2cc([nH]n2)C(=O)Nc3cccc4CCCCc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O10 compound treatment 0.205 -0.0584 -1.83 0.204 -0.0475 -1.73 -2.5161 -0.9996 3040284 ChemDiv3_015102 CC(C)CC(=O)/C=C\1/Nc2cc(C)ccc2OC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O11 compound treatment 0.259 -0.0044 -0.14 0.267 0.0155 0.56 0.3017 0.5192 3040285 ChemDiv3_015103 COC(=O)c1ccc(CSc2ccc(Br)cc2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O12 compound treatment 0.27 0.0066 0.21 0.268 0.0165 0.6 0.571 0.8987 3040287 ChemDiv3_015104 CCn1c2C(=O)CCCc2c3ccc(OC)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O13 compound treatment 0.242 -0.0214 -0.67 0.264 0.0125 0.46 -0.152 -0.1876 1486519 ChemDiv3_015105 CCn1cc(C(=O)N(Cc2ccco2)Cc3ccc(cc3)N(C)C)c(=O)c4ccc(C)nc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O14 compound treatment 0.261 -0.0024 -0.08 0.249 -0.0025 -0.09 -0.1175 -0.9955 3124169 ChemDiv3_015106 CC1CN/C(=C/C(=O)c2ccccc2)/C(=O)N1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O15 compound treatment 0.247 -0.0164 -0.51 0.243 -0.0085 -0.31 -0.582 -0.9706 1708643 ChemDiv3_015107 Nc1ccc(cc1)C(=O)Nc2nc3ccccc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O16 compound treatment 0.247 -0.0164 -0.51 0.188 -0.0635 -2.31 -1.9981 -0.8436 3124170 ChemDiv3_015108 Cc1ccnc(NCc2ccc(Br)cc2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O17 compound treatment 0.22 -0.0434 -1.36 0.224 -0.0275 -1.0 -1.669 -0.9887 3040293 ChemDiv3_015109 CCCN1C2=NCCCN2c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O18 compound treatment 0.228 -0.0354 -1.11 0.23 -0.0215 -0.78 -1.3374 -0.9855 3124171 ChemDiv3_015110 COC(=O)CC1=Nc2ccccc2NC(=O)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O19 compound treatment 0.215 -0.0484 -1.52 0.255 0.0035 0.13 -0.9816 -0.6454 1783629 ChemDiv3_015111 COc1cc2cc(C)nc(C)c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O20 compound treatment 0.242 -0.0214 -0.67 0.195 -0.0565 -2.06 -1.9285 -0.8913 3124172 ChemDiv3_015112 CCN1CCOC(CC(=O)Nc2ccccc2C)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O21 compound treatment 0.262 -0.0014 -0.04 0.27 0.0185 0.67 0.4453 0.6597 1254074 ChemDiv3_015113 Cc1nc2ccccc2n1CCOc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O22 compound treatment 0.241 -0.0224 -0.7 0.234 -0.0175 -0.64 -0.9466 -0.9989 3040803 ChemDiv3_015114 CCN(CC)c1ccc(Nc2nc(cs2)c3cccs3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O23 mock treatment 0.28 0.0166 0.52 0.235 -0.0165 -0.6 -0.0573 -0.0721 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 O24 positive control 0.001 -0.262 -8.22 -0.002 -0.254 -9.23 -12.3369 -0.9983 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P01 compound treatment 0.155 -0.108 -3.39 0.275 0.0235 0.86 -1.7952 -0.5128 3040805 ChemDiv3_015115 CN(c1ccccc1C(=O)O)S(=O)(=O)c2ccc3NC(=O)c4cccc2c34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P02 compound treatment 0.261 -0.0024 -0.08 0.242 -0.0095 -0.35 -0.2977 -0.8411 1874619 ChemDiv3_015116 Cc1cc2NC(=O)CC(=Nc2cc1C)c3ccccc3O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P03 compound treatment 0.257 -0.0064 -0.2 0.25 -0.0015 -0.05 -0.1803 -0.8682 3040809 ChemDiv3_015117 CNc1nc(ncc1F)N2CCc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P04 compound treatment 0.203 -0.0604 -1.89 0.243 -0.0085 -0.31 -1.5562 -0.812 3040810 ChemDiv3_015118 COc1ccccc1C2=NOC(COc3ccc(Cl)c4cccnc34)C2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P05 compound treatment 0.262 -0.0014 -0.04 0.251 -5.0E-4 -0.02 -0.0439 -0.9242 3040813 ChemDiv3_015119 CN1C(=O)CC(C1=O)c2cn(Cc3ccccc3)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P06 compound treatment 0.244 -0.0194 -0.61 0.251 -5.0E-4 -0.02 -0.4424 -0.728 3124173 ChemDiv3_015120 COc1ccc(cc1)c2cc(n3ncc(C(=O)Nc4cccc(O)c4)c3n2)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P07 compound treatment 0.272 0.0086 0.27 0.238 -0.0135 -0.49 -0.1572 -0.2804 3040816 ChemDiv3_015121 OC(=O)C(Cc1ccccc1)Nc2ncnc3c4ccccc4oc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P08 compound treatment 0.275 0.0116 0.36 0.258 0.0065 0.24 0.4242 0.9785 3124174 ChemDiv3_015122 O=C(NCCCn1ccnc1)c2cc(on2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P09 compound treatment 0.268 0.0046 0.14 0.256 0.0045 0.16 0.2177 0.9979 3124175 ChemDiv3_015123 CCc1ccc(NC2=NC(=O)CC(N2)C(=O)Nc3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P10 compound treatment 0.184 -0.0794 -2.49 0.213 -0.0385 -1.4 -2.7493 -0.9632 3040822 ChemDiv3_015124 Cc1ccc(cc1)S(=O)(=O)CC2CSc3nnc(C)c(=O)n23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P11 compound treatment 0.253 -0.0104 -0.33 0.264 0.0125 0.46 0.0916 0.1636 3040861 ChemDiv3_015125 CCS(=O)(=O)c1nc2ccccc2n1Cc3ccc(cc3)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P12 compound treatment 0.25 -0.0134 -0.42 0.248 -0.0035 -0.13 -0.3868 -0.8821 3040862 ChemDiv3_015126 CC(C)CCC1C(=NN(C1=O)c2nc3ccccc3[nH]2)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P13 compound treatment 0.254 -0.0094 -0.29 0.248 -0.0035 -0.13 -0.2982 -0.9298 3040865 ChemDiv3_015127 Clc1ccc(CNC2CN3CCC2CC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P14 compound treatment 0.28 0.0166 0.52 0.255 0.0035 0.13 0.4577 0.8551 3040868 ChemDiv3_015128 CCc1c(C)nc([nH]c1=O)N2CCOCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P15 compound treatment 0.242 -0.0214 -0.67 0.246 -0.0055 -0.2 -0.6154 -0.88 3040872 ChemDiv3_015129 CCn1c(NCCSc2nc3ccccc3n2C)nc4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P16 compound treatment 0.25 -0.0134 -0.42 0.181 -0.0705 -2.57 -2.1119 -0.8119 3040874 ChemDiv3_015130 Cn1c(NCc2ccccc2)ncc1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P17 compound treatment 0.194 -0.0694 -2.17 0.214 -0.0375 -1.37 -2.5022 -0.9749 3040877 ChemDiv3_015131 CCCn1c(Nc2nc3ccccc3n2C)nc4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P18 compound treatment 0.264 6.0E-4 0.02 0.265 0.0135 0.49 0.3609 0.7336 3040880 ChemDiv3_015132 Cc1n[nH]c(C)c1NC(=O)CSc2nc(C)cc(C)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P19 compound treatment 0.199 -0.0644 -2.02 0.254 0.0025 0.09 -1.3616 -0.6745 3040932 ChemDiv3_015133 Cc1cn2c(nc3ccccc32)n1CCCO 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P20 compound treatment 0.281 0.0176 0.55 0.202 -0.0495 -1.8 -0.8848 -0.4694 3040936 ChemDiv3_015134 CN(c1ccc(Cl)cc1)c2cc(=O)n(C)c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P21 compound treatment 0.252 -0.0114 -0.36 0.258 0.0065 0.24 -0.0851 -0.1986 3040938 ChemDiv3_015135 CCOc1ccc(cc1S(=O)(=O)Nc2ccc(Cl)cn2)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P22 compound treatment 0.268 0.0046 0.14 0.26 0.0085 0.31 0.3207 0.9394 3040941 ChemDiv3_015136 Cn1cc(NC(=O)NC2CCCCC2)c3ccccc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P23 mock treatment 0.271 0.0076 0.24 0.203 -0.0485 -1.77 -1.0804 -0.6063 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2043 P24 positive control 0.006 -0.257 -8.06 0.005 -0.247 -8.98 -12.046 -0.9986 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A01 compound treatment 0.295 -0.0161 -0.5 0.294 -0.0223 -0.81 -0.9301 -0.9734 3040942 ChemDiv3_015137 Cc1cccc(N2CCN(CC2)C(=O)Nc3cn(C)c(=O)c4ccccc34)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A02 compound treatment 0.308 -0.00306 -0.1 0.305 -0.0113 -0.41 -0.3591 -0.849 3040946 ChemDiv3_015138 COc1cc2NC(=O)CC(c3ccccc3)c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A03 compound treatment 0.315 0.00394 0.12 0.3 -0.0163 -0.59 -0.3328 -0.5486 3040947 ChemDiv3_015139 CC(=O)N(c1ccccc1)C2(CCCCC2)C(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A04 compound treatment 0.313 0.00194 0.06 0.314 -0.00231 -0.08 -0.0166 -0.1603 3040949 ChemDiv3_015140 CCc1nc2nc(C)cc(NCCc3ccccc3)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A05 compound treatment 0.315 0.00394 0.12 0.304 -0.0123 -0.45 -0.2298 -0.4943 3124176 ChemDiv3_015141 COc1ccc(cc1)C2C(C(=O)N3CCCC3)c4cc(OC)c(OC)cc4C(=O)N2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A06 compound treatment 0.286 -0.0251 -0.78 0.272 -0.0443 -1.61 -1.6958 -0.9452 3124177 ChemDiv3_015142 COc1cc(Cl)c(C)cc1NCC(O)Cn2nnnc2c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A07 compound treatment 0.317 0.00594 0.19 0.301 -0.0153 -0.56 -0.2628 -0.4471 3041005 ChemDiv3_015143 CC(=O)Nc1c(nc2ccccn12)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A08 compound treatment 0.305 -0.00606 -0.19 0.302 -0.0143 -0.52 -0.5027 -0.9064 3041006 ChemDiv3_015144 COc1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A09 compound treatment 0.268 -0.0431 -1.35 0.271 -0.0453 -1.65 -2.1201 -0.995 3041010 ChemDiv3_015145 Cc1c(nnn1c2cccc(Cl)c2)S(=O)(=O)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A10 compound treatment 0.312 9.37E-4 0.03 0.31 -0.00631 -0.23 -0.1418 -0.6118 3041011 ChemDiv3_015146 C(c1nnc(o1)c2ccccc2)c3ccc4OCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A11 compound treatment 0.299 -0.0121 -0.38 0.334 0.0177 0.64 0.1883 0.2522 3041014 ChemDiv3_015147 CCc1ccc(NC(=O)c2ccc(cc2)N3CCCS3(=O)=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A12 compound treatment 0.294 -0.0171 -0.53 0.295 -0.0213 -0.78 -0.9265 -0.9834 3041016 ChemDiv3_015148 Clc1cccc(NC(=O)c2ncn(n2)c3ccccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A13 compound treatment 0.315 0.00394 0.12 0.316 -3.12E-4 -0.01 0.0791 0.6391 3041019 ChemDiv3_015149 CC(N1C(=O)COc2ccc(C)cc12)C(=O)NCc3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A14 compound treatment 0.315 0.00394 0.12 0.31 -0.00631 -0.23 -0.0753 -0.2889 3041021 ChemDiv3_015150 Brc1cccc(c1)c2nnc(CN3CCOCC3)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A15 compound treatment 0.308 -0.00306 -0.1 0.314 -0.00231 -0.08 -0.1273 -0.9979 3124178 ChemDiv3_015151 CC1(CCC(=O)N1Cc2cccnc2)C(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A16 compound treatment 0.307 -0.00406 -0.13 0.35 0.0337 1.23 0.7774 0.6304 3041025 ChemDiv3_015152 Cc1ccc(CN2CCN(CC(=O)N3CCC4(CC3)OCCO4)C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A17 compound treatment 0.312 9.37E-4 0.03 0.307 -0.00931 -0.34 -0.219 -0.6435 3124179 ChemDiv3_015153 CC(C)CCN1C(C(=O)NCc2cccnc2)c3ccccc3C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A18 compound treatment 0.313 0.00194 0.06 0.311 -0.00531 -0.19 -0.0939 -0.4631 3041087 ChemDiv3_015154 COc1ccc(cc1)N2Cc3cccc(C(=O)N4CCOCC4)c3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A19 compound treatment 0.317 0.00594 0.19 0.313 -0.00331 -0.12 0.0462 0.2084 3041089 ChemDiv3_015155 CCN1CCN(CCNC(=O)Nc2ccccc2C)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A20 compound treatment 0.32 0.00894 0.28 0.311 -0.00531 -0.19 0.0611 0.1796 3041093 ChemDiv3_015156 CCOC(=O)CCc1c(C)nn2cnnc2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A21 compound treatment 0.246 -0.0651 -2.04 0.266 -0.0503 -1.83 -2.736 -0.9986 3041096 ChemDiv3_015157 COc1cc(NC(=O)NCC2CCN(Cc3cc(C)ccc3C)CC2)cc(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A22 compound treatment 0.305 -0.00606 -0.19 0.31 -0.00631 -0.23 -0.2968 -0.9955 3041099 ChemDiv3_015158 CCC(C)NC(=O)c1cccc2CN(CC3CCCO3)C(=O)c21 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A23 mock treatment 0.313 0.00194 0.06 0.314 -0.00231 -0.08 -0.0166 -0.1603 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 A24 positive control 0.021 -0.29 -9.08 0.018 -0.298 -10.86 -14.1032 -0.996 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B01 compound treatment 0.27 -0.0411 -1.29 0.298 -0.0183 -0.67 -1.3807 -0.9532 3041100 ChemDiv3_015159 O=C(Nc1ccc2OCCOc2c1)c3cccc4CN(Cc5cccnc5)C(=O)c43 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B02 compound treatment 0.305 -0.00606 -0.19 0.3 -0.0163 -0.59 -0.5542 -0.8888 3124180 ChemDiv3_015160 O=C(Cn1ncc2ccsc2c1=O)NCCN3CCN(Cc4ccccc4)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B03 compound treatment 0.304 -0.00706 -0.22 0.301 -0.0153 -0.56 -0.5506 -0.918 3041104 ChemDiv3_015161 Cc1cc(C)cc(NS(=O)(=O)c2ccc3NC(=O)Cc3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B04 compound treatment 0.269 -0.0421 -1.32 0.245 -0.0713 -2.6 -2.7674 -0.9505 3124181 ChemDiv3_015162 O=C(CCCn1nc(c2ccccc2)c3ccccc13)N4CCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B05 compound treatment 0.263 -0.0481 -1.51 0.246 -0.0703 -2.56 -2.8745 -0.9679 3124432 ChemDiv3_015163 CC(C)c1ccc(NC(=O)[C@H](N2Cc3ccccc3C2=O)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B06 compound treatment 0.312 9.37E-4 0.03 0.307 -0.00931 -0.34 -0.219 -0.6435 3041177 ChemDiv3_015164 CC(C)NC(=O)c1cccc2sc(nc12)N3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B07 compound treatment 0.296 -0.0151 -0.47 0.288 -0.0283 -1.03 -1.0625 -0.9372 3041178 ChemDiv3_015165 COc1ccccc1CNC(=O)c2cc(C)c3c(C)nn(c4ccccc4Cl)c3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B08 compound treatment 0.311 -6.25E-5 0.0 0.33 0.0137 0.5 0.351 0.7043 3041182 ChemDiv3_015166 O=C(Cn1ncc2COc3ccccc3-c21)N4CCCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B09 compound treatment 0.312 9.37E-4 0.03 0.311 -0.00531 -0.19 -0.116 -0.593 3041185 ChemDiv3_015167 COc1ccc(CN2CC(CC2=O)C(=O)N3CCn4c(C3)nc5ccccc45)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B10 compound treatment 0.319 0.00794 0.25 0.312 -0.00431 -0.16 0.0647 0.2201 3041188 ChemDiv3_015168 COc1ccc(cc1)N2CCN(CC2)c3nc(no3)c4ccc(OC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B11 compound treatment 0.312 9.37E-4 0.03 0.312 -0.00431 -0.16 -0.0903 -0.5651 3041190 ChemDiv3_015169 OC(=O)c1ncccc1C(=O)Nc2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B12 compound treatment 0.308 -0.00306 -0.1 0.311 -0.00531 -0.19 -0.2046 -0.9476 3124295 ChemDiv3_015170 COc1ccc(cc1)N2CCN(CCCNC(=O)CN3C(=O)CCSc4ccccc34)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B13 compound treatment 0.305 -0.00606 -0.19 0.309 -0.00731 -0.27 -0.3225 -0.9863 3041193 ChemDiv3_015171 Cc1cccc(c1)c2nnc(o2)C3CCNCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B14 compound treatment 0.305 -0.00606 -0.19 0.301 -0.0153 -0.56 -0.5285 -0.8973 3124296 ChemDiv3_015172 CC1CCCC(C)N1CCCNC(=O)Cn2ncc3COc4ccc(C)cc4-c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B15 compound treatment 0.305 -0.00606 -0.19 0.326 0.00969 0.35 0.1152 0.2875 3040042 ChemDiv3_015173 O=C(Cn1nc(Cc2ccncc2)c3ccccc3c1=O)NCCCN4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B16 compound treatment 0.323 0.0119 0.37 0.308 -0.00831 -0.3 0.0503 0.1046 3040045 ChemDiv3_015174 CCN1CCN(CC1)c2c(cnc3ccccc23)C(=O)c4ccc(OC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B17 compound treatment 0.313 0.00194 0.06 0.31 -0.00631 -0.23 -0.1196 -0.5032 3040047 ChemDiv3_015175 CCOc1ccc(cc1)c2nc(SCC(=O)OC)c3Cc4cccc(OCC)c4Oc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B18 compound treatment 0.314 0.00294 0.09 0.311 -0.00531 -0.19 -0.0717 -0.3349 3040050 ChemDiv3_015176 CCOc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B19 compound treatment 0.305 -0.00606 -0.19 0.305 -0.0113 -0.41 -0.4255 -0.9382 3040053 ChemDiv3_015177 O=C(N1CCC2(CC1)OCCO2)c3ccc4SCCN(Cc5ccccc5)c4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B20 compound treatment 0.305 -0.00606 -0.19 0.305 -0.0113 -0.41 -0.4255 -0.9382 3040055 ChemDiv3_015178 CN1C(=O)CSc2ccc(NC(=O)NCc3cccnc3)cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B21 compound treatment 0.299 -0.0121 -0.38 0.3 -0.0163 -0.59 -0.6871 -0.9761 3124297 ChemDiv3_015179 CCN1CCSc2ccc(cc12)C(=O)NCc3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B22 compound treatment 0.285 -0.0261 -0.82 0.276 -0.0403 -1.47 -1.615 -0.9616 3040058 ChemDiv3_015180 Cc1ccccc1NC(=O)Cn2ncc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B23 mock treatment 0.314 0.00294 0.09 0.339 0.0227 0.83 0.6492 0.781 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 B24 positive control 0.014 -0.297 -9.3 0.015 -0.301 -10.97 -14.3354 -0.9966 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C01 compound treatment 0.305 -0.00606 -0.19 0.308 -0.00831 -0.3 -0.3483 -0.9747 3124298 ChemDiv3_015181 COC(=O)Cc1nc(no1)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C02 compound treatment 0.311 -6.25E-5 0.0 0.306 -0.0103 -0.38 -0.2669 -0.7108 3124299 ChemDiv3_015182 Cc1cc2NC(=O)CC(c3ccncc3)c2cc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C03 compound treatment 0.314 0.00294 0.09 0.307 -0.00931 -0.34 -0.1747 -0.4973 3040131 ChemDiv3_015183 O=C(Cc1c[nH]c2ccccc12)NC3(CCCCC3)C(=O)NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C04 compound treatment 0.234 -0.0771 -2.41 0.225 -0.0913 -3.32 -4.0573 -0.9876 3040134 ChemDiv3_015184 O=c1[nH]c2ccc(NS(=O)(=O)c3ccc(cc3)C4CCCCC4)cc2[nH]1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C05 compound treatment 0.27 -0.0411 -1.29 0.267 -0.0493 -1.8 -2.1789 -0.9866 3040136 ChemDiv3_015185 COc1ccc(cc1)C2C(CC(=O)N2c3ccc(OC)cc3)C(=O)Nc4ccc(C)c(F)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C06 compound treatment 0.293 -0.0181 -0.57 0.282 -0.0343 -1.25 -1.2834 -0.9358 3040138 ChemDiv3_015186 CCc1cccc(NCC(O)Cn2nnnc2c3ccccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C07 compound treatment 0.29 -0.0211 -0.66 0.287 -0.0293 -1.07 -1.2211 -0.9732 3040141 ChemDiv3_015187 Cc1ccc(Cn2c(=O)n(Cc3ccccc3)c(=O)c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C08 compound treatment 0.315 0.00394 0.12 0.316 -3.12E-4 -0.01 0.0791 0.6391 3040143 ChemDiv3_015188 CC(C)CCNS(=O)(=O)c1c(C)nc2sccn2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C09 compound treatment 0.314 0.00294 0.09 0.314 -0.00231 -0.08 0.0055 0.0441 3040144 ChemDiv3_015189 OC(=O)c1ccc(cc1)N2CCCS2(=O)=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C10 compound treatment 0.316 0.00494 0.15 0.314 -0.00231 -0.08 0.0498 0.2828 3124300 ChemDiv3_015190 O=C1CC(CN1c2ccccc2)c3nnc(o3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C11 compound treatment 0.314 0.00294 0.09 0.313 -0.00331 -0.12 -0.0202 -0.1335 3040149 ChemDiv3_015191 CCSc1nc2sc3CN(CCc3c2c(=O)n1c4ccccc4)C(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C12 compound treatment 0.319 0.00794 0.25 0.319 0.00269 0.1 0.2449 0.917 3124301 ChemDiv3_015192 OC1=NC2C=NN(C(=O)C2N=C1O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C13 compound treatment 0.314 0.00294 0.09 0.319 0.00269 0.1 0.1342 0.9995 3040214 ChemDiv3_015193 CC1Oc2ccc(C)cc2N(CCC(=O)N3CCC4(CC3)OCCO4)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C14 compound treatment 0.312 9.37E-4 0.03 0.318 0.00169 0.06 0.0642 0.9429 3040218 ChemDiv3_015194 CCCN(CCC)Cc1nnc(o1)c2cccc(Br)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C15 compound treatment 0.312 9.37E-4 0.03 0.314 -0.00231 -0.08 -0.0388 -0.4349 3040219 ChemDiv3_015195 CC1(CCC(=O)N1CCc2ccccc2)C(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C16 compound treatment 0.315 0.00394 0.12 0.313 -0.00331 -0.12 0.0019 0.011 3040223 ChemDiv3_015196 CC1CN(CCN1c2cccc(C)c2)C(=O)CN3CCN(Cc4ccc(Cl)cc4)C3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C17 compound treatment 0.317 0.00594 0.19 0.312 -0.00431 -0.16 0.0204 0.084 3040225 ChemDiv3_015197 O=C(NCC1CCCO1)C2N(C3CCCCCC3)C(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C18 compound treatment 0.318 0.00694 0.22 0.314 -0.00231 -0.08 0.0941 0.4038 3040228 ChemDiv3_015198 O=c1[nH]c2ncccc2nc1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C19 compound treatment 0.31 -0.00106 -0.03 0.308 -0.00831 -0.3 -0.2375 -0.7801 3040229 ChemDiv3_015199 Cc1ccccc1NC(=O)NCCCN2CCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C20 compound treatment 0.313 0.00194 0.06 0.312 -0.00431 -0.16 -0.0681 -0.4047 3124302 ChemDiv3_015200 CCOC(=O)CCc1c(C)nn(c1C)c2ccc(Cl)nn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C21 compound treatment 0.309 -0.00206 -0.06 0.312 -0.00431 -0.16 -0.1567 -0.9229 3124303 ChemDiv3_015201 CC1CC(C)CN(C1)C(=O)C2C(N(C)C(=O)c3ccccc23)c4cn(C)c5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C22 compound treatment 0.254 -0.0571 -1.79 0.258 -0.0583 -2.12 -2.7648 -0.9963 3040234 ChemDiv3_015202 Clc1cccc(NCc2cccc3CN(CC4CCCO4)Cc32)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C23 mock treatment 0.31 -0.00106 -0.03 0.312 -0.00431 -0.16 -0.1346 -0.8383 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 C24 positive control 0.016 -0.295 -9.24 0.015 -0.301 -10.97 -14.2911 -0.9963 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D01 compound treatment 0.299 -0.0121 -0.38 0.304 -0.0123 -0.45 -0.5841 -0.9964 3040297 ChemDiv3_015203 CC(NC(=O)c1cccc2CN(Cc3cccnc3)C(=O)c21)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D02 compound treatment 0.302 -0.00906 -0.28 0.305 -0.0113 -0.41 -0.4919 -0.9835 3040299 ChemDiv3_015204 Cc1oc(nc1CS(=O)(=O)CC(=O)NCCN2CCOCC2)c3ccccc3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D03 compound treatment 0.276 -0.0351 -1.1 0.276 -0.0403 -1.47 -1.8143 -0.9898 3040301 ChemDiv3_015205 Cc1cc(NS(=O)(=O)c2ccc3NC(=O)Cc3c2)ccc1Br 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D04 compound treatment 0.281 -0.0301 -0.94 0.293 -0.0233 -0.85 -1.2659 -0.9987 3040303 ChemDiv3_015206 Fc1ccc(cc1)N2CCN(CC2)C(=O)CCCn3nc(c4ccccc4)c5ccccc35 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D05 compound treatment 0.31 -0.00106 -0.03 0.307 -0.00931 -0.34 -0.2633 -0.7728 3040305 ChemDiv3_015207 CCn1c(C)c(CCC(=O)Nc2ccc(cc2)C(=O)OC)c(=O)n3nc(cc13)c4ccccc4OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D06 compound treatment 0.291 -0.0201 -0.63 0.287 -0.0293 -1.07 -1.1989 -0.9681 3124304 ChemDiv3_015208 CC(=O)N1CCc2c(C1)sc3n(Cc4cccc(C)c4)c(=O)n(Cc5ccccc5)c(=O)c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D07 compound treatment 0.293 -0.0181 -0.57 0.287 -0.0293 -1.07 -1.1546 -0.9559 3040306 ChemDiv3_015209 Cc1nn(c2ccccc2Cl)c3nc(cc(C)c13)C(=O)NCc4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D08 compound treatment 0.31 -0.00106 -0.03 0.316 -3.12E-4 -0.01 -0.0316 -0.8979 3124305 ChemDiv3_015210 O=C(Cn1ncc2COc3ccccc3-c21)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D09 compound treatment 0.293 -0.0181 -0.57 0.291 -0.0253 -0.92 -1.0517 -0.9725 3040309 ChemDiv3_015211 CN(CC(O)c1ccc2N(CCc2c1)C(=O)C)Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D10 compound treatment 0.292 -0.0191 -0.6 0.296 -0.0203 -0.74 -0.9451 -0.9943 3124306 ChemDiv3_015212 CCOc1ccc(cc1)N(CC)c2nc(no2)c3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D11 compound treatment 0.307 -0.00406 -0.13 0.298 -0.0183 -0.67 -0.5614 -0.8271 3124307 ChemDiv3_015213 CCOC(=O)c1c(nn2CN(CCc3ccccc3)CNc12)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D12 compound treatment 0.319 0.00794 0.25 0.315 -0.00131 -0.05 0.142 0.5609 3040311 ChemDiv3_015214 O=C(CN1C(=O)CCSc2ccccc12)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D13 compound treatment 0.309 -0.00206 -0.06 0.299 -0.0173 -0.63 -0.4914 -0.7755 3124308 ChemDiv3_015215 Cc1cccc(c1)c2nnc(o2)C3CCN(CC3)S(=O)(=O)Cc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D14 compound treatment 0.271 -0.0401 -1.25 0.272 -0.0443 -1.61 -2.028 -0.9923 3040313 ChemDiv3_015216 c1sc2nc3ccccc3n2c1c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D15 compound treatment 0.237 -0.0741 -2.32 0.231 -0.0853 -3.11 -3.8364 -0.9896 3124309 ChemDiv3_015217 Cn1nc(C(=O)NCCN2CCC(Cc3ccccc3)CC2)c4COc5ccccc5-c41 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D16 compound treatment 0.23 -0.0811 -2.54 0.209 -0.107 -3.91 -4.5578 -0.9782 3040315 ChemDiv3_015218 COc1ccc2ncc(c(N3CCCCC3C)c2c1)S(=O)(=O)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D17 compound treatment 0.311 -6.25E-5 0.0 0.307 -0.00931 -0.34 -0.2412 -0.7112 3124310 ChemDiv3_015219 CN(C)CCNC(=O)c1ccc(C)c(NC2=NC3CS(=O)(=O)CC3S2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D18 compound treatment 0.298 -0.0131 -0.41 0.291 -0.0253 -0.92 -0.9409 -0.9332 3040318 ChemDiv3_015220 CCNC(=O)C1CCN(CC1)c2nc3c(C)cc(C)cc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D19 compound treatment 0.277 -0.0341 -1.07 0.276 -0.0403 -1.47 -1.7921 -0.9877 3124311 ChemDiv3_015221 Fc1ccc(CN2CCSc3ccc(cc23)C(=O)N4CCCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D20 compound treatment 0.287 -0.0241 -0.75 0.286 -0.0303 -1.1 -1.3132 -0.9827 3040338 ChemDiv3_015222 CCc1nnc(NC(=O)Nc2ccc3SCC(=O)N(C)c3c2)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D21 compound treatment 0.303 -0.00806 -0.25 0.311 -0.00531 -0.19 -0.3153 -0.9914 3041514 ChemDiv3_015223 CCN1CCSc2ccc(cc12)C(=O)NC(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D22 compound treatment 0.297 -0.0141 -0.44 0.302 -0.0143 -0.52 -0.6799 -0.9965 3041515 ChemDiv3_015224 CC(NC(=O)Cn1ncc2ccccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D23 mock treatment 0.306 -0.00506 -0.16 0.312 -0.00431 -0.16 -0.2231 -1.0 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 D24 positive control 0.013 -0.298 -9.33 0.015 -0.301 -10.97 -14.3576 -0.9968 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E01 compound treatment 0.256 -0.0551 -1.72 0.254 -0.0623 -2.27 -2.8235 -0.9908 3041516 ChemDiv3_015225 Clc1ccc(OCC(=O)Nc2ccc(cc2)c3nnc4CCCCCn34)c(Cl)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E02 compound treatment 0.306 -0.00506 -0.16 0.306 -0.0103 -0.38 -0.3776 -0.9265 3041517 ChemDiv3_015226 COCCN1C(C(C(=O)N2CCCC2)c3ccccc3C1=O)c4c[nH]c5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E03 compound treatment 0.313 0.00194 0.06 0.309 -0.00731 -0.27 -0.1454 -0.5323 3041518 ChemDiv3_015227 COCCN1C(C(C(=O)NCCN(C)C)c2ccccc2C1=O)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E04 compound treatment 0.311 -6.25E-5 0.0 0.307 -0.00931 -0.34 -0.2412 -0.7112 3041519 ChemDiv3_015228 O=C(NCCc1ccccc1)c2nnc(CS(=O)(=O)c3ccccc3)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E05 compound treatment 0.304 -0.00706 -0.22 0.299 -0.0173 -0.63 -0.6021 -0.9013 3124312 ChemDiv3_015229 COc1ccc(cc1)N2C(C(CC2=O)C(=O)NC3CCCCC3)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E06 compound treatment 0.266 -0.0451 -1.41 0.257 -0.0593 -2.16 -2.5249 -0.9787 3041520 ChemDiv3_015230 COc1cccc(CNCC(O)Cn2nnnc2c3ccccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E07 compound treatment 0.321 0.00994 0.31 0.303 -0.0133 -0.48 -0.1227 -0.213 3124313 ChemDiv3_015231 Cn1ncc2c(=O)n(CC(=O)c3ccccc3)cnc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E08 compound treatment 0.315 0.00394 0.12 0.311 -0.00531 -0.19 -0.0496 -0.2162 3041521 ChemDiv3_015232 COc1ccc(Cc2nnn[nH]2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E09 compound treatment 0.313 0.00194 0.06 0.301 -0.0153 -0.56 -0.3513 -0.6265 3124314 ChemDiv3_015233 COC(=O)c1cnn2c(=O)cc(C)[nH]c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E10 compound treatment 0.318 0.00694 0.22 0.35 0.0337 1.23 1.021 0.8196 3124315 ChemDiv3_015234 Fc1ccc(Cc2nnc(o2)C(=O)N3CCCC3)c(Cl)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E11 compound treatment 0.307 -0.00406 -0.13 0.308 -0.00831 -0.3 -0.304 -0.9259 3041522 ChemDiv3_015235 COc1ccc(Cn2cc[nH]c(=O)c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E12 compound treatment 0.325 0.0139 0.44 0.292 -0.0243 -0.89 -0.3174 -0.3215 3124316 ChemDiv3_015236 CNc1c(NC(=O)C2CN(C(=O)C2)c3ccccc3)c(=O)oc4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E13 compound treatment 0.298 -0.0131 -0.41 0.303 -0.0133 -0.48 -0.632 -0.9964 3041523 ChemDiv3_015237 CCn1cnc2cc(NCc3ccccc3OC)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E14 compound treatment 0.28 -0.0311 -0.97 0.282 -0.0343 -1.25 -1.5712 -0.9923 3124317 ChemDiv3_015238 CN(Cc1nnc(o1)c2cccc(Br)c2)c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E15 compound treatment 0.313 0.00194 0.06 0.31 -0.00631 -0.23 -0.1196 -0.5032 3041524 ChemDiv3_015239 COc1ccc(CCNC(=O)C2(C)CCC(=O)N2CCC(C)C)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E16 compound treatment 0.308 -0.00306 -0.1 0.312 -0.00431 -0.16 -0.1788 -0.972 3124318 ChemDiv3_015240 O=C(CN1CCN(Cc2ccccc2)C1=O)NCCCN3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E17 compound treatment 0.306 -0.00506 -0.16 0.344 0.0277 1.01 0.6008 0.5887 3124319 ChemDiv3_015241 CCc1ccc(CN2C(C(=O)NCC3CCCO3)c4ccccc4C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E18 compound treatment 0.305 -0.00606 -0.19 0.307 -0.00931 -0.34 -0.374 -0.9624 3041525 ChemDiv3_015242 Clc1nc2ncccc2nc1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E19 compound treatment 0.243 -0.0681 -2.13 0.25 -0.0663 -2.41 -3.2144 -0.9981 3124320 ChemDiv3_015243 CCc1ccc(NC(=O)NCCCN2CCN(CC2)c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E20 compound treatment 0.308 -0.00306 -0.1 0.314 -0.00231 -0.08 -0.1273 -0.9979 3041526 ChemDiv3_015244 CCOC(=O)CCc1c(C)nn(c1C)c2ccc(nn2)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E21 compound treatment 0.308 -0.00306 -0.1 0.311 -0.00531 -0.19 -0.2046 -0.9476 3124321 ChemDiv3_015245 CN1C(C(C(=O)NC2CC2)c3ccccc3C1=O)c4cn(C)c5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E22 compound treatment 0.337 0.0259 0.81 0.304 -0.0123 -0.45 0.2573 0.2774 3041527 ChemDiv3_015246 Cc1ccc(NCc2cccc3CN(CC4CCCO4)Cc32)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E23 mock treatment 0.303 -0.00806 -0.25 0.344 0.0277 1.01 0.5343 0.5142 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 E24 positive control 0.014 -0.297 -9.3 0.015 -0.301 -10.97 -14.3354 -0.9966 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F01 compound treatment 0.298 -0.0131 -0.41 0.301 -0.0153 -0.56 -0.6835 -0.9884 3124322 ChemDiv3_015247 COCCN1Cc2cccc(C(=O)NCc3ccccn3)c2C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F02 compound treatment 0.294 -0.0171 -0.53 0.297 -0.0193 -0.7 -0.875 -0.9908 3124323 ChemDiv3_015248 COc1ccc(CCNC(=O)c2cc3sc(C)cc3n2C)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F03 compound treatment 0.296 -0.0151 -0.47 0.293 -0.0233 -0.85 -0.9337 -0.9615 3041528 ChemDiv3_015249 CCc1cccc(NS(=O)(=O)c2ccc3NC(=O)Cc3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F04 compound treatment 0.283 -0.0281 -0.88 0.284 -0.0323 -1.18 -1.4533 -0.9897 3124433 ChemDiv3_015250 O=C(CCCn1nc(c2ccccc2)c3ccccc13)NCc4ccco4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F05 compound treatment 0.302 -0.00906 -0.28 0.297 -0.0193 -0.7 -0.6979 -0.9203 3041529 ChemDiv3_015251 CCCNC(=O)c1cc(C)c2c(C)nn(c3ccccc3)c2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F06 compound treatment 0.321 0.00994 0.31 0.312 -0.00431 -0.16 0.109 0.3127 3124434 ChemDiv3_015252 CCn1c(=O)n(c2ccccc2)c(=O)c3c4CCN(Cc4sc13)C(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F07 compound treatment 0.287 -0.0241 -0.75 0.285 -0.0313 -1.14 -1.339 -0.9798 3124435 ChemDiv3_015253 Cc1nn(c2ccccc2Cl)c3nc(cc(C)c13)C(=O)NCC4CCN(C4)C5CCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F08 compound treatment 0.307 -0.00406 -0.13 0.309 -0.00731 -0.27 -0.2782 -0.9429 3041530 ChemDiv3_015254 CN(C(=O)Cn1ncc2COc3ccccc3-c21)c4cccc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F09 compound treatment 0.302 -0.00906 -0.28 0.311 -0.00531 -0.19 -0.3374 -0.9825 3124436 ChemDiv3_015255 O=C(CCc1c[nH]c2ccccc12)N3CCn4c(C3)nc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F10 compound treatment 0.279 -0.0321 -1.0 0.273 -0.0433 -1.58 -1.8251 -0.9762 3041531 ChemDiv3_015256 COc1ccc(CNc2nc(no2)c3ccc(OC)cc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F11 compound treatment 0.306 -0.00506 -0.16 0.309 -0.00731 -0.27 -0.3004 -0.9693 3124437 ChemDiv3_015257 COc1cccc(NC(=O)c2ccnc(c2)N3CCC(CC3)C(=O)O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F12 compound treatment 0.312 9.37E-4 0.03 0.309 -0.00731 -0.27 -0.1675 -0.6254 3041532 ChemDiv3_015258 CC1CN(CCN1c2cccc(C)c2)C(=O)CN3C(=O)CCSc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F13 compound treatment 0.306 -0.00506 -0.16 0.315 -0.00131 -0.05 -0.1459 -0.8811 3124438 ChemDiv3_015259 O=C(CCc1nc2cccnc2n1c3ccccc3)NCC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F14 compound treatment 0.305 -0.00606 -0.19 0.314 -0.00231 -0.08 -0.1938 -0.9331 3124439 ChemDiv3_015260 CCc1ccc2ncc(C(=O)c3ccccc3)c(N4CCOCC4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F15 compound treatment 0.308 -0.00306 -0.1 0.304 -0.0123 -0.45 -0.3848 -0.8394 3041533 ChemDiv3_015261 CCC(C)NC(=O)C1CCCN(C1)c2nc(no2)c3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F16 compound treatment 0.29 -0.0211 -0.66 0.295 -0.0213 -0.78 -1.0151 -0.9967 3124440 ChemDiv3_015262 CCOc1ccc(Nc2c(cnc3ccc(OCC)cc23)S(=O)(=O)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F17 compound treatment 0.305 -0.00606 -0.19 0.308 -0.00831 -0.3 -0.3483 -0.9747 3124441 ChemDiv3_015263 COc1cccc(Nc2nnc(Cc3cccnc3)c4ccccc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F18 compound treatment 0.307 -0.00406 -0.13 0.322 0.00569 0.21 0.0565 0.2324 3041534 ChemDiv3_015264 CCCNC(=O)Cn1nc(C)n2c(cc3cc(C)ccc32)c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F19 compound treatment 0.273 -0.0381 -1.19 0.275 -0.0413 -1.5 -1.9064 -0.9934 3124442 ChemDiv3_015265 COc1cccc(NC(=O)c2ccc3SCCN(C)c3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F20 compound treatment 0.303 -0.00806 -0.25 0.304 -0.0123 -0.45 -0.4955 -0.9631 3041535 ChemDiv3_015266 CN1CC(=O)N=C1NC(=O)Nc2ccc3SCC(=O)N(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F21 compound treatment 0.306 -0.00506 -0.16 0.314 -0.00231 -0.08 -0.1716 -0.9562 3124443 ChemDiv3_015267 CCCNC(=O)c1ccc2SCCN(CC)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F22 compound treatment 0.288 -0.0231 -0.72 0.301 -0.0153 -0.56 -0.9049 -0.9918 3124444 ChemDiv3_015268 CC1CCc2nc3sc(NC(=O)Nc4ccccc4C)c(C)c3c(=O)n2CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F23 mock treatment 0.314 0.00294 0.09 0.313 -0.00331 -0.12 -0.0202 -0.1335 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 F24 positive control 0.014 -0.297 -9.3 0.013 -0.303 -11.04 -14.3869 -0.9964 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G01 compound treatment 0.268 -0.0431 -1.35 0.28 -0.0363 -1.32 -1.8884 -1.0 1720454 ChemDiv3_015269 CCOc1ccc(cc1)C(=O)N2CC(=O)Nc3ccc(C)cc3C2c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G02 compound treatment 0.305 -0.00606 -0.19 0.32 0.00369 0.13 -0.0393 -0.169 3124445 ChemDiv3_015270 COCCN1C(C(C(=O)NC2CCCC2)c3ccccc3C1=O)c4c[nH]c5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G03 compound treatment 0.314 0.00294 0.09 0.309 -0.00731 -0.27 -0.1232 -0.4375 3124446 ChemDiv3_015271 CCCCN(CC)C(=O)C1C(N(CCOC)C(=O)c2ccccc12)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G04 compound treatment 0.312 9.37E-4 0.03 0.307 -0.00931 -0.34 -0.219 -0.6435 3041536 ChemDiv3_015272 COc1cccc(CNC(=O)c2nnc(CS(=O)(=O)c3ccccc3)o2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G05 compound treatment 0.302 -0.00906 -0.28 0.302 -0.0143 -0.52 -0.5692 -0.9592 1483093 ChemDiv3_015273 Cn1c(CNc2ccc(F)cc2)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G06 compound treatment 0.299 -0.0121 -0.38 0.297 -0.0193 -0.7 -0.7643 -0.9575 3124447 ChemDiv3_015274 Cc1cc(Nc2ccc(cc2)C(=O)Nc3ccc4OCOc4c3)n5ncnc5n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G07 compound treatment 0.315 0.00394 0.12 0.301 -0.0153 -0.56 -0.3071 -0.5377 3124448 ChemDiv3_015275 Cc1ccc(Cl)cc1NC(=O)Cn2cnc3n(C)ncc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G08 compound treatment 0.313 0.00194 0.06 0.305 -0.0113 -0.41 -0.2484 -0.5965 3041537 ChemDiv3_015276 COc1cccc(CNS(=O)(=O)c2c(C)nc3sccn3c2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G09 compound treatment 0.313 0.00194 0.06 0.312 -0.00431 -0.16 -0.0681 -0.4047 3124449 ChemDiv3_015277 COC(=O)c1cnn2c(=O)c3CCCc3[nH]c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G10 compound treatment 0.296 -0.0151 -0.47 0.265 -0.0513 -1.87 -1.6546 -0.8587 3041538 ChemDiv3_015278 CCN1CCN(CC1)C(=O)c2cccc(Nc3nc4ccccc4n5nnnc35)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G11 compound treatment 0.318 0.00694 0.22 0.313 -0.00331 -0.12 0.0683 0.275 3124450 ChemDiv3_015279 Cc1noc(CCn2c(=O)[nH]c3ccccc3c2=O)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G12 compound treatment 0.313 0.00194 0.06 0.31 -0.00631 -0.23 -0.1196 -0.5032 3124451 ChemDiv3_015280 CC1CCN(CC1)c2ccc(NS(=O)(=O)c3c(C)nc4sccn4c3=O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G13 compound treatment 0.313 0.00194 0.06 0.312 -0.00431 -0.16 -0.0681 -0.4047 3041539 ChemDiv3_015281 Cn1cnc2cc(NCc3ccccn3)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G14 compound treatment 0.287 -0.0241 -0.75 0.279 -0.0373 -1.36 -1.4935 -0.9613 3124452 ChemDiv3_015282 COc1cccc(CNC(=O)c2ccc(Nc3nc4ccccc4n5nnnc35)cc2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G15 compound treatment 0.28 -0.0311 -0.97 0.297 -0.0193 -0.7 -1.185 -0.9873 3041540 ChemDiv3_015283 CC1CCCC(NC(=O)C2N(CCc3ccccc3)C(=O)c4ccccc24)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G16 compound treatment 0.307 -0.00406 -0.13 0.318 0.00169 0.06 -0.0465 -0.3292 3124453 ChemDiv3_015284 COc1ccc(cc1)N2CCN(CCCNS(=O)(=O)c3c(C)noc3C)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G17 compound treatment 0.282 -0.0291 -0.91 0.28 -0.0363 -1.32 -1.5784 -0.9834 3124454 ChemDiv3_015285 COc1ccc(CN2C(C(=O)NCCCN3CC(C)CC(C)C3)c4ccccc4C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G18 compound treatment 0.312 9.37E-4 0.03 0.317 6.88E-4 0.03 0.0385 0.9969 3041541 ChemDiv3_015286 Cc1nn(c2ccc(C)c(C)c2)c3nc(cc(C)c13)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G19 compound treatment 0.23 -0.0811 -2.54 0.231 -0.0853 -3.11 -3.9914 -0.995 3124455 ChemDiv3_015287 Clc1ccc(NC(=O)NCC2CCN(Cc3cccc(Cl)c3)CC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G20 compound treatment 0.311 -6.25E-5 0.0 0.31 -0.00631 -0.23 -0.1639 -0.7131 3041542 ChemDiv3_015288 CCOC(=O)CCc1c(C)nn(c1C)c2ccc3nnc(C)n3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G21 compound treatment 0.244 -0.0671 -2.1 0.212 -0.104 -3.8 -4.1706 -0.961 3124456 ChemDiv3_015289 CCc1cccc(NC(=O)C2C(N(C)C(=O)c3ccccc23)c4cn(C)c5ccccc45)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G22 compound treatment 0.299 -0.0121 -0.38 0.295 -0.0213 -0.78 -0.8158 -0.9453 3041543 ChemDiv3_015290 COc1cccc(NCc2cccc3CN(CC4CCCO4)Cc32)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G23 mock treatment 0.31 -0.00106 -0.03 0.332 0.0157 0.57 0.3804 0.6648 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 G24 positive control 0.015 -0.296 -9.27 0.015 -0.301 -10.97 -14.3133 -0.9965 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H01 compound treatment 0.301 -0.0101 -0.32 0.303 -0.0133 -0.48 -0.5656 -0.9782 3124457 ChemDiv3_015291 COCCN1Cc2cccc(C(=O)N3CCN(CC3)C4CCCCC4)c2C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H02 compound treatment 0.288 -0.0231 -0.72 0.29 -0.0263 -0.96 -1.1881 -0.9903 3124458 ChemDiv3_015292 CCc1cc2n(C)c(cc2s1)C(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H03 compound treatment 0.31 -0.00106 -0.03 0.309 -0.00731 -0.27 -0.2118 -0.7893 3041544 ChemDiv3_015293 CCOC(=O)C1CCCN(C1)C(=O)c2ccc(CS(=O)c3ccccc3)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H04 compound treatment 0.315 0.00394 0.12 0.298 -0.0183 -0.67 -0.3843 -0.5667 3124701 ChemDiv3_015294 CCCCN(C1CCN(CC1)C(=O)C)C(=O)c2cc3COc4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H05 compound treatment 0.318 0.00694 0.22 0.304 -0.0123 -0.45 -0.1634 -0.328 3041545 ChemDiv3_015295 CC1CCN(CC1)C(=O)c2cc(C)c3c(C)nn(c4ccccc4)c3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H06 compound treatment 0.287 -0.0241 -0.75 0.288 -0.0283 -1.03 -1.2618 -0.9881 3124568 ChemDiv3_015296 COc1cccc(Cn2c(=O)n(Cc3ccccc3)c(=O)c4cccnc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H07 compound treatment 0.321 0.00994 0.31 0.315 -0.00131 -0.05 0.1862 0.5916 3124569 ChemDiv3_015297 CC1CCN(CC1)C(=O)CCc2c(C)nc3n(C)c(=O)n(C)c(=O)c3c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H08 compound treatment 0.269 -0.0421 -1.32 0.272 -0.0443 -1.61 -2.0723 -0.9949 3041546 ChemDiv3_015298 O=C(Cn1ncc2COc3ccccc3-c21)Nc4nccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H09 compound treatment 0.298 -0.0131 -0.41 0.291 -0.0253 -0.92 -0.9409 -0.9332 3124570 ChemDiv3_015299 CN(C)CC(O)c1ccc2cc[nH]c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H10 compound treatment 0.291 -0.0201 -0.63 0.29 -0.0263 -0.96 -1.1217 -0.9791 3041547 ChemDiv3_015300 COc1ccc(cc1)c2noc(n2)N(C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H11 compound treatment 0.307 -0.00406 -0.13 0.322 0.00569 0.21 0.0565 0.2324 3041694 ChemDiv3_015301 CCS(=O)(=O)N1CCC(=CC1)c2c(C)n(CC(=O)N3CCCC3)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H12 compound treatment 0.294 -0.0171 -0.53 0.285 -0.0313 -1.14 -1.184 -0.9403 3041695 ChemDiv3_015302 CCOc1ccc(NC(=O)CC2Oc3ccccc3NC2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H13 compound treatment 0.312 9.37E-4 0.03 0.323 0.00669 0.24 0.1929 0.7867 3041696 ChemDiv3_015303 CC(C)NC(=O)CCc1nc2cccnc2n1c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H14 compound treatment 0.321 0.00994 0.31 0.323 0.00669 0.24 0.3922 0.9926 3041697 ChemDiv3_015304 CCOC(=O)C1CCN(CC1)c2c(cnc3ccc(CC)cc23)C(=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H15 compound treatment 0.322 0.0109 0.34 0.33 0.0137 0.5 0.5946 0.9832 3041699 ChemDiv3_015305 C1CCN(C1)c2ncnc3n4CCCCCc4nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H16 compound treatment 0.336 0.0249 0.78 0.338 0.0217 0.79 1.1106 1.0 3041700 ChemDiv3_015306 CCOc1ccc(CCNC(=O)C(C)N2C(=O)CC(C)(C)Sc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H17 compound treatment 0.311 -6.25E-5 0.0 0.317 6.88E-4 0.03 0.0163 0.6498 3124571 ChemDiv3_015307 O=C(Cn1nc(Cc2ccncc2)c3ccccc3c1=O)N4CCCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H18 compound treatment 0.306 -0.00506 -0.16 0.334 0.0177 0.64 0.3433 0.5176 3041701 ChemDiv3_015308 CCC(C)NC(=O)CSc1cc(C)nc2c(c(C)nn12)c3ccccc3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H19 compound treatment 0.311 -6.25E-5 0.0 0.32 0.00369 0.13 0.0936 0.6967 3041759 ChemDiv3_015309 CCNC(=O)c1ccc2SCCN(C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H20 compound treatment 0.307 -0.00406 -0.13 0.304 -0.0123 -0.45 -0.407 -0.8733 3041760 ChemDiv3_015310 CN1C(=O)CSc2ccc(NC(=O)N3CCOCC3)cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H21 compound treatment 0.308 -0.00306 -0.1 0.309 -0.00731 -0.27 -0.2561 -0.9049 3041762 ChemDiv3_015311 CCN1CCSc2ccc(cc12)C(=O)NC3CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H22 compound treatment 0.263 -0.0481 -1.51 0.267 -0.0493 -1.8 -2.3338 -0.9961 3041763 ChemDiv3_015312 Cc1ccc(CN2C(=O)CSc3ccc(NC(=O)NCc4ccccc4)cc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H23 mock treatment 0.316 0.00494 0.15 0.316 -3.12E-4 -0.01 0.1013 0.6533 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 H24 positive control 0.016 -0.295 -9.24 0.014 -0.302 -11.01 -14.3169 -0.9962 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I01 compound treatment 0.226 -0.0851 -2.66 0.226 -0.0903 -3.29 -4.2087 -0.9945 1630475 ChemDiv3_015313 Brc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)CC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I02 compound treatment 0.29 -0.0211 -0.66 0.321 0.00469 0.17 -0.3457 -0.5074 3041765 ChemDiv3_015314 NC(=O)c1nnc(Cc2ccc(Cl)cc2Cl)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I03 compound treatment 0.312 9.37E-4 0.03 0.304 -0.0123 -0.45 -0.2962 -0.6594 3124572 ChemDiv3_015315 COc1ccc(cc1)C2C(C(=O)Nc3cnc4ccccc4c3)c5ccccc5C(=O)N2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I04 compound treatment 0.259 -0.0521 -1.63 0.257 -0.0593 -2.16 -2.6799 -0.9904 3041767 ChemDiv3_015316 OC(CNCCc1ccccc1)Cn2nnnc2c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I05 compound treatment 0.315 0.00394 0.12 0.315 -0.00131 -0.05 0.0534 0.4038 3124573 ChemDiv3_015317 CC1CC(C)CN(C1)C(=O)C2C(N(C)C(=O)c3ccccc23)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I06 compound treatment 0.313 0.00194 0.06 0.305 -0.0113 -0.41 -0.2484 -0.5965 3041769 ChemDiv3_015318 OC(CN1CCN(CC1)c2cccnc2)Cn3nnnc3c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I07 compound treatment 0.309 -0.00206 -0.06 0.314 -0.00231 -0.08 -0.1052 -0.9914 3124574 ChemDiv3_015319 Cc1ccc(Cn2cnc3n(C)ncc3c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I08 compound treatment 0.311 -6.25E-5 0.0 0.311 -0.00531 -0.19 -0.1382 -0.7142 3041770 ChemDiv3_015320 Cc1nc2sccn2c(=O)c1S(=O)(=O)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I09 compound treatment 0.316 0.00494 0.15 0.308 -0.00831 -0.3 -0.1047 -0.308 3124575 ChemDiv3_015321 CC(C)CCn1c(=O)c2sccc2n3c(CCCC(=O)O)nnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I10 compound treatment 0.31 -0.00106 -0.03 0.3 -0.0163 -0.59 -0.4435 -0.7455 3041772 ChemDiv3_015322 CCc1nn2c(=O)c(c(C)nc2s1)S(=O)(=O)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I11 compound treatment 0.312 9.37E-4 0.03 0.332 0.0157 0.57 0.4247 0.7425 3124576 ChemDiv3_015323 Oc1ccccc1C2=NC(NC(C2)c3cccnc3)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I12 compound treatment 0.252 -0.0591 -1.85 0.195 -0.121 -4.42 -4.4312 -0.9253 3124577 ChemDiv3_015324 CN1c2ccccc2Oc3nnc(NCc4ccccc4)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I13 compound treatment 0.311 -6.25E-5 0.0 0.309 -0.00731 -0.27 -0.1897 -0.7123 3041775 ChemDiv3_015325 CCn1cnc2cc(NCc3ccccn3)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I14 compound treatment 0.282 -0.0291 -0.91 0.28 -0.0363 -1.32 -1.5784 -0.9834 3124578 ChemDiv3_015326 COc1ccc(CCNc2cc3N(C)c4ccccc4Oc3nn2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I15 compound treatment 0.31 -0.00106 -0.03 0.317 6.88E-4 0.03 -0.0058 -0.1399 3124579 ChemDiv3_015327 CC(CCc1ccccc1)N2C(C(=O)NCCc3ccccc3)c4ccccc4C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I16 compound treatment 0.306 -0.00506 -0.16 0.312 -0.00431 -0.16 -0.2231 -1.0 3041777 ChemDiv3_015328 CCc1nc2n(ncc2c(=O)n1c3ccc(OC)c(Cl)c3)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I17 compound treatment 0.284 -0.0271 -0.85 0.264 -0.0523 -1.9 -1.9461 -0.9335 3041779 ChemDiv3_015329 Clc1ccc2[nH]c(=O)n(Cc3ccccc3)c(=O)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I18 compound treatment 0.31 -0.00106 -0.03 0.311 -0.00531 -0.19 -0.1603 -0.8167 3124580 ChemDiv3_015330 CCc1ccc(NCc2c(cnn2c3ccccc3)C(=O)O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I19 compound treatment 0.226 -0.0851 -2.66 0.229 -0.0873 -3.18 -4.1315 -0.9961 3124581 ChemDiv3_015331 CCc1ccc(NC(=O)NCCCN2CCCc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I20 compound treatment 0.334 0.0229 0.72 0.313 -0.00331 -0.12 0.4226 0.5802 3041781 ChemDiv3_015332 Cc1nn(c(C)c1CCC(=O)O)c2ccc3nnc(C)n3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I21 compound treatment 0.315 0.00394 0.12 0.307 -0.00931 -0.34 -0.1526 -0.4229 1362464 ChemDiv3_015333 Cc1ccn2c(NC3CCCC3)c(nc2c1)c4cccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I22 compound treatment 0.306 -0.00506 -0.16 0.307 -0.00931 -0.34 -0.3519 -0.94 3041783 ChemDiv3_015334 COC(=O)c1cc(NC(=O)c2cccc3CN(Cc4cccnc4)C(=O)c32)cc(c1)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I23 mock treatment 0.314 0.00294 0.09 0.308 -0.00831 -0.3 -0.149 -0.4709 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 I24 positive control 0.017 -0.294 -9.21 0.013 -0.303 -11.04 -14.3205 -0.9959 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J01 compound treatment 0.3 -0.0111 -0.35 0.307 -0.00931 -0.34 -0.4847 -0.9999 3041876 ChemDiv3_015335 COCCN1Cc2cccc(C(=O)N3CCN(CC3)c4ccc(F)cc4)c2C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J02 compound treatment 0.266 -0.0451 -1.41 0.274 -0.0423 -1.54 -2.0872 -0.999 3041817 ChemDiv3_015336 Fc1ccc(NC(=O)CCCn2nc(c3ccccc3)c4cc(Cl)ccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J03 compound treatment 0.318 0.00694 0.22 0.309 -0.00731 -0.27 -0.0347 -0.1009 3041819 ChemDiv3_015337 Clc1ccc(CCNC(=O)c2ccc(CS(=O)c3ccc(Cl)cc3)o2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J04 compound treatment 0.288 -0.0231 -0.72 0.275 -0.0413 -1.5 -1.5743 -0.9435 3041820 ChemDiv3_015338 CCOC(=O)c1c(NC(=O)CN2C(=O)CCSc3ccccc23)sc4CCCCc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J05 compound treatment 0.319 0.00794 0.25 0.315 -0.00131 -0.05 0.142 0.5609 3041821 ChemDiv3_015339 O=C(NCc1ccccc1)c2cnc(nc2)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J06 compound treatment 0.242 -0.0691 -2.16 0.263 -0.0533 -1.94 -2.9018 -0.9985 3041822 ChemDiv3_015340 Clc1ccc(Cn2c(=O)n(C3CCCCC3)c(=O)c4cccnc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J07 compound treatment 0.182 -0.129 -4.04 0.152 -0.164 -5.98 -7.0882 -0.9818 3041824 ChemDiv3_015341 COc1ccc(cc1)c2cc3c(cc(NC(=O)c4ccco4)cc3n2C)S(=O)(=O)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J08 compound treatment 0.295 -0.0161 -0.5 0.283 -0.0333 -1.21 -1.2133 -0.924 3124582 ChemDiv3_015342 CC1CCCCN1CCNC(=O)Cn2ncc3COc4ccccc4-c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J09 compound treatment 0.312 9.37E-4 0.03 0.29 -0.0263 -0.96 -0.6567 -0.6851 3041826 ChemDiv3_015343 CCc1ccc(cc1)N2Cc3ccncc3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J10 compound treatment 0.302 -0.00906 -0.28 0.302 -0.0143 -0.52 -0.5692 -0.9592 3124583 ChemDiv3_015344 COc1ccc(cc1)c2noc(n2)N(CCC#N)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J11 compound treatment 0.292 -0.0191 -0.6 0.287 -0.0293 -1.07 -1.1768 -0.9623 3041828 ChemDiv3_015345 COc1ccc(Cl)cc1S(=O)(=O)N2CCC(CC2)c3nnc(o3)c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J12 compound treatment 0.306 -0.00506 -0.16 0.319 0.00269 0.1 -0.0429 -0.2303 3124584 ChemDiv3_015346 O=C(CC1Oc2ccccc2NC1=O)N3CCN(CC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J13 compound treatment 0.307 -0.00406 -0.13 0.317 6.88E-4 0.03 -0.0723 -0.5573 3124585 ChemDiv3_015347 O=C(CCc1nc2cccnc2n1Cc3cccs3)N4CCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J14 compound treatment 0.269 -0.0421 -1.32 0.273 -0.0433 -1.58 -2.0465 -0.996 3041830 ChemDiv3_015348 COc1ccc2ncc(C(=O)c3ccccc3)c(N4CCCCC4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J15 compound treatment 0.278 -0.0331 -1.04 0.273 -0.0433 -1.58 -1.8472 -0.9792 1181891 ChemDiv3_015349 Cc1ccc(cc1)S(=O)(=O)Nc2nc3ccccc3nc2N4CCN(CC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J16 compound treatment 0.306 -0.00506 -0.16 0.315 -0.00131 -0.05 -0.1459 -0.8811 3041832 ChemDiv3_015350 O=C(NCc1ccco1)C2CCN(CC2)c3nc4ccccc4[nH]3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J17 compound treatment 0.313 0.00194 0.06 0.318 0.00169 0.06 0.0863 1.0 3124586 ChemDiv3_015351 CN(C)CCN(Cc1ccco1)C(=O)Cn2nc(Cc3ccncc3)c4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J18 compound treatment 0.319 0.00794 0.25 0.315 -0.00131 -0.05 0.142 0.5609 3041834 ChemDiv3_015352 OC(=O)CCC(=O)n1ncc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J19 compound treatment 0.276 -0.0351 -1.1 0.27 -0.0463 -1.69 -1.9688 -0.9784 3124587 ChemDiv3_015353 CN1CCSc2ccc(cc12)C(=O)NCCCN3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J20 compound treatment 0.318 0.00694 0.22 0.316 -3.12E-4 -0.01 0.1456 0.6692 3124588 ChemDiv3_015354 O=C(Cn1ncc2ccccc12)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J21 compound treatment 0.283 -0.0281 -0.88 0.284 -0.0323 -1.18 -1.4533 -0.9897 3041836 ChemDiv3_015355 CCN1CCSc2ccc(cc12)C(=O)NCCCN3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J22 compound treatment 0.254 -0.0571 -1.79 0.268 -0.0483 -1.76 -2.5074 -1.0 3124589 ChemDiv3_015356 CC1CCC(CC1)NC(=O)Nc2ccc3SCC(=O)N(Cc4ccc(C)cc4)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J23 mock treatment 0.315 0.00394 0.12 0.313 -0.00331 -0.12 0.0019 0.011 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 J24 positive control 0.017 -0.294 -9.21 0.014 -0.302 -11.01 -14.2947 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K01 compound treatment 0.262 -0.0491 -1.54 0.273 -0.0433 -1.58 -2.2015 -0.9999 3124590 ChemDiv3_015357 O=C(NC1(CCCCC1)C(=O)Nc2ccc3OCOc3c2)/C=C\c4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K02 compound treatment 0.305 -0.00606 -0.19 0.305 -0.0113 -0.41 -0.4255 -0.9382 3041839 ChemDiv3_015358 CCCc1nc2nc(C)cc(Cl)n2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K03 compound treatment 0.314 0.00294 0.09 0.311 -0.00531 -0.19 -0.0717 -0.3349 3041840 ChemDiv3_015359 COc1ccc(cc1)C2C(C(=O)N(C)c3ccc(cc3)C(C)C)c4ccccc4C(=O)N2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K04 compound treatment 0.273 -0.0381 -1.19 0.276 -0.0403 -1.47 -1.8807 -0.9947 3124591 ChemDiv3_015360 CC(NCC(O)Cn1nnnc1c2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K05 compound treatment 0.311 -6.25E-5 0.0 0.306 -0.0103 -0.38 -0.2669 -0.7108 3041842 ChemDiv3_015361 C1CCC(CC1)Nc2c(nc3cnccn23)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K06 compound treatment 0.32 0.00894 0.28 0.319 0.00269 0.1 0.2671 0.9009 3124592 ChemDiv3_015362 Cc1nc2sccn2c(=O)c1S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K07 compound treatment 0.257 -0.0541 -1.69 0.286 -0.0303 -1.1 -1.9775 -0.9785 3124593 ChemDiv3_015363 COc1ccccc1CNC(=O)c2ccc3c(=O)[nH]c4c(nnn4c3c2)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K08 compound treatment 0.311 -6.25E-5 0.0 0.323 0.00669 0.24 0.1708 0.7014 3041877 ChemDiv3_015364 CCOC(=O)c1nnc(Cc2ccccc2OC)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K09 compound treatment 0.305 -0.00606 -0.19 0.292 -0.0243 -0.89 -0.7602 -0.8397 3041879 ChemDiv3_015365 Fc1ccc(CNC(=O)c2ccc(cc2)N3CCCS3(=O)=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K10 compound treatment 0.306 -0.00506 -0.16 0.306 -0.0103 -0.38 -0.3776 -0.9265 3041880 ChemDiv3_015366 C(N1CCc2ccccc2C1)c3nnc(o3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K11 compound treatment 0.32 0.00894 0.28 0.317 6.88E-4 0.03 0.2156 0.7673 3041881 ChemDiv3_015367 NC1=NC(Cc2ccccc2)CC(=O)N1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K12 compound treatment 0.314 0.00294 0.09 0.31 -0.00631 -0.23 -0.0975 -0.3938 3041883 ChemDiv3_015368 C(N1CCCCCC1)c2nnc(o2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K13 compound treatment 0.314 0.00294 0.09 0.311 -0.00531 -0.19 -0.0717 -0.3349 3041884 ChemDiv3_015369 CCCn1cnc2cc(NCc3ccncc3)ccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K14 compound treatment 0.257 -0.0541 -1.69 0.253 -0.0633 -2.31 -2.8272 -0.9885 3041885 ChemDiv3_015370 CCNc1c(NS(=O)(=O)c2ccc(cc2)C3CCCCC3)c(=O)oc4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K15 compound treatment 0.304 -0.00706 -0.22 0.314 -0.00231 -0.08 -0.2159 -0.9124 3124702 ChemDiv3_015371 CCc1ccc(CN2C(C(=O)NCCc3ccccc3)c4ccccc4C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K16 compound treatment 0.31 -0.00106 -0.03 0.314 -0.00231 -0.08 -0.0831 -0.9175 3041887 ChemDiv3_015372 CN(Cc1ccccc1)C(=O)c2ccc(cc2)N3CCCC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K17 compound treatment 0.315 0.00394 0.12 0.339 0.0227 0.83 0.6713 0.8037 3124703 ChemDiv3_015373 CC(C)(C)C(=O)Cn1c(=O)n(CC2CCC(CC2)C(=O)NCc3ccccc3)c(=O)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K18 compound treatment 0.269 -0.0421 -1.32 0.266 -0.0503 -1.83 -2.2267 -0.9869 3041889 ChemDiv3_015374 OC(=O)C1CCN(CC1)c2nc3ncccc3nc2c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K19 compound treatment 0.308 -0.00306 -0.1 0.304 -0.0123 -0.45 -0.3848 -0.8394 3124704 ChemDiv3_015375 CCCN1CCN(CCNC(=O)Nc2ccccc2OC)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K20 compound treatment 0.307 -0.00406 -0.13 0.31 -0.00631 -0.23 -0.2525 -0.9611 3041891 ChemDiv3_015376 N(c1ccccc1)c2cnccn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K21 compound treatment 0.292 -0.0191 -0.6 0.291 -0.0253 -0.92 -1.0738 -0.9779 3124705 ChemDiv3_015377 C1COc2cc(Nc3c(nc4ccccn34)c5ccccc5)ccc2O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K22 compound treatment 0.317 0.00594 0.19 0.315 -0.00131 -0.05 0.0977 0.5088 3041893 ChemDiv3_015378 O=C(NN1CCOCC1)c2cccc3CN(Cc4cccnc4)C(=O)c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K23 mock treatment 0.314 0.00294 0.09 0.314 -0.00231 -0.08 0.0055 0.0441 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 K24 positive control 0.013 -0.298 -9.33 0.014 -0.302 -11.01 -14.3833 -0.9966 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L01 compound treatment 0.293 -0.0181 -0.57 0.304 -0.0123 -0.45 -0.7169 -0.9934 3124706 ChemDiv3_015379 Fc1ccc(cc1)N2CCN(CC2)C(=O)c3cccc4CN(C5CCCCC5)C(=O)c43 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L02 compound treatment 0.281 -0.0301 -0.94 0.286 -0.0303 -1.1 -1.4461 -0.9969 3124707 ChemDiv3_015380 Clc1ccc2n(CCCC(=O)NCCc3ccccc3)nc(c4ccccc4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L03 compound treatment 0.268 -0.0431 -1.35 0.245 -0.0713 -2.6 -2.7896 -0.9534 3041895 ChemDiv3_015381 CC1CC(C)CN(C1)C(=O)c2ccc3S(=O)c4ccccc4C(=O)N(Cc5ccccc5)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L04 compound treatment 0.307 -0.00406 -0.13 0.311 -0.00531 -0.19 -0.2267 -0.9793 3124708 ChemDiv3_015382 COc1ccc(cc1)C2CC(=O)N(CC(=O)N3CCOCC3)c4ccccc4S2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L05 compound treatment 0.315 0.00394 0.12 0.304 -0.0123 -0.45 -0.2298 -0.4943 3041897 ChemDiv3_015383 O=C(NC1CCCC1)c2cnc(nc2)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L06 compound treatment 0.276 -0.0351 -1.1 0.259 -0.0573 -2.09 -2.252 -0.955 3124709 ChemDiv3_015384 CCc1ccc(NC(=O)Cn2c(=O)n(C3CCCCC3)c(=O)c4cccnc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L07 compound treatment 0.27 -0.0411 -1.29 0.278 -0.0383 -1.4 -1.8956 -0.9992 3124710 ChemDiv3_015385 COc1cccc(c1)c2cc([nH]n2)C(=O)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L08 compound treatment 0.283 -0.0281 -0.88 0.278 -0.0383 -1.4 -1.6078 -0.9752 3041900 ChemDiv3_015386 CN(CCNC(=O)Cn1ncc2COc3ccccc3-c21)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L09 compound treatment 0.311 -6.25E-5 0.0 0.307 -0.00931 -0.34 -0.2412 -0.7112 3124711 ChemDiv3_015387 Cc1ccc(C)c(NC(=O)c2nccnc2COC(=O)c3cccc(F)c3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L10 compound treatment 0.294 -0.0171 -0.53 0.284 -0.0323 -1.18 -1.2097 -0.9362 3041902 ChemDiv3_015388 COc1ccc(Nc2nc(no2)c3ccc(OC)cc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L11 compound treatment 0.309 -0.00206 -0.06 0.304 -0.0123 -0.45 -0.3627 -0.8007 3041943 ChemDiv3_015389 COc1ccc(cc1)c2nnc(o2)C3CCN(CC3)S(=O)(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L12 compound treatment 0.314 0.00294 0.09 0.309 -0.00731 -0.27 -0.1232 -0.4375 3041944 ChemDiv3_015390 CCN(Cc1ccccc1)C(=O)CC2Oc3ccccc3NC2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L13 compound treatment 0.308 -0.00306 -0.1 0.312 -0.00431 -0.16 -0.1788 -0.972 3041946 ChemDiv3_015391 O=C(CCc1nc2cccnc2n1Cc3cccs3)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L14 compound treatment 0.299 -0.0121 -0.38 0.3 -0.0163 -0.59 -0.6871 -0.9761 3041948 ChemDiv3_015392 Cc1ccc(cc1C)C(=O)c2cnc3cc4OCOc4cc3c2N5CCC(CC5)C(=O)N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L15 compound treatment 0.318 0.00694 0.22 0.31 -0.00631 -0.23 -0.0089 -0.0282 3041949 ChemDiv3_015393 Cn1cc(c(=O)c2cc(F)ccc12)S(=O)(=O)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L16 compound treatment 0.302 -0.00906 -0.28 0.3 -0.0163 -0.59 -0.6207 -0.9429 3041950 ChemDiv3_015394 CCC(C(=O)Nc1ccccc1OC)n2c(cc3occc23)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L17 compound treatment 0.31 -0.00106 -0.03 0.309 -0.00731 -0.27 -0.2118 -0.7893 3124712 ChemDiv3_015395 CCOC(=O)N1CCN(CC1)C(=O)c2ccc3SCCN(Cc4ccccc4)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L18 compound treatment 0.288 -0.0231 -0.72 0.285 -0.0313 -1.14 -1.3168 -0.9757 3041952 ChemDiv3_015396 CC1CCN(CC1)c2nnc(NC(=O)c3csc4CCCCc34)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L19 compound treatment 0.285 -0.0261 -0.82 0.287 -0.0293 -1.07 -1.3318 -0.9912 3124713 ChemDiv3_015397 CN1CCSc2ccc(cc12)C(=O)NCCN3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L20 compound treatment 0.292 -0.0191 -0.6 0.276 -0.0403 -1.47 -1.46 -0.9214 3041955 ChemDiv3_015398 O=C(Cn1ncc2ccccc12)N3CCN(CC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L21 compound treatment 0.264 -0.0471 -1.47 0.258 -0.0583 -2.12 -2.5434 -0.9841 3124714 ChemDiv3_015399 COC(CNC(=O)c1ccc2SCCN(Cc3ccc(Cl)cc3)c2c1)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L22 compound treatment 0.219 -0.0921 -2.88 0.221 -0.0953 -3.47 -4.4925 -0.9957 3124715 ChemDiv3_015400 Cc1ccc(CN2C(=O)CSc3ccc(NC(=O)NCCC4=CCCCC4)cc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L23 mock treatment 0.315 0.00394 0.12 0.308 -0.00831 -0.3 -0.1268 -0.3881 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 L24 positive control 0.015 -0.296 -9.27 0.015 -0.301 -10.97 -14.3133 -0.9965 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M01 compound treatment 0.266 -0.0451 -1.41 0.283 -0.0333 -1.21 -1.8555 -0.9972 3041957 ChemDiv3_015401 CN(C(=O)/C=C/c1ccc2OCOc2c1)C3(CCCCC3)C(=O)Nc4c(C)cccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M02 compound treatment 0.25 -0.0611 -1.91 0.248 -0.0683 -2.49 -3.1109 -0.9916 3124716 ChemDiv3_015402 OC(CN1CCC(Cc2ccccc2)CC1)CN3CCN(CC3)c4cccc(c4)C(F)(F)F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M03 compound treatment 0.318 0.00694 0.22 0.317 6.88E-4 0.03 0.1713 0.7834 3124717 ChemDiv3_015403 COc1ccc(cc1)C2C(C(=O)NC(C)C)c3ccccc3C(=O)N2Cc4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M04 compound treatment 0.303 -0.00806 -0.25 0.299 -0.0173 -0.63 -0.6243 -0.9193 3041959 ChemDiv3_015404 COC(=O)c1ccc(NCC(O)Cn2nnnc2c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M05 compound treatment 0.315 0.00394 0.12 0.314 -0.00231 -0.08 0.0276 0.1852 3124718 ChemDiv3_015405 CCC(=O)NC(c1nc2ccccc2[nH]1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M06 compound treatment 0.308 -0.00306 -0.1 0.304 -0.0123 -0.45 -0.3848 -0.8394 3041960 ChemDiv3_015406 COC(=O)c1[nH]c2ccccc2c1C(Nc3ccc(cc3)C(=O)O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M07 compound treatment 0.249 -0.0621 -1.94 0.198 -0.118 -4.31 -4.4204 -0.9353 3124719 ChemDiv3_015407 Cc1ccc2c(c1)sc3ncc(c(=O)n23)S(=O)(=O)c4ccc(F)c(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M08 compound treatment 0.315 0.00394 0.12 0.318 0.00169 0.06 0.1306 0.9483 3041963 ChemDiv3_015408 Clc1cccc(Cc2nnc(o2)c3ccccc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M09 compound treatment 0.313 0.00194 0.06 0.309 -0.00731 -0.27 -0.1454 -0.5323 3124720 ChemDiv3_015409 COc1ccc(CNC(=O)c2ccc(cc2)N3CCCS3(=O)=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M10 compound treatment 0.314 0.00294 0.09 0.314 -0.00231 -0.08 0.0055 0.0441 3041965 ChemDiv3_015410 C(C1CCN(Cc2nnc(o2)c3ccccc3)CC1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M11 compound treatment 0.317 0.00594 0.19 0.315 -0.00131 -0.05 0.0977 0.5088 3124721 ChemDiv3_015411 CC(=O)Nc1ccc(cc1)c2cc(nc3[nH]nc(c4ccccc4)c23)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M12 compound treatment 0.306 -0.00506 -0.16 0.301 -0.0153 -0.56 -0.5063 -0.8735 3041967 ChemDiv3_015412 CCN(Cc1nnc(o1)c2ccccc2C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M13 compound treatment 0.307 -0.00406 -0.13 0.309 -0.00731 -0.27 -0.2782 -0.9429 3124722 ChemDiv3_015413 O=C(N1CCN(CC1)c2ccccc2)c3cc(on3)C4CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M14 compound treatment 0.292 -0.0191 -0.6 0.288 -0.0283 -1.03 -1.151 -0.9662 3042016 ChemDiv3_015414 CCNc1c(NS(=O)(=O)c2cccc(C#N)c2)c(=O)oc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M15 compound treatment 0.315 0.00394 0.12 0.313 -0.00331 -0.12 0.0019 0.011 3042017 ChemDiv3_015415 O=C(NCc1cccnc1)C2N(Cc3ccccc3)C(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M16 compound treatment 0.309 -0.00206 -0.06 0.308 -0.00831 -0.3 -0.2597 -0.8391 3042018 ChemDiv3_015416 Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)c3ccc(cc3)N4CCCC4=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M17 compound treatment 0.306 -0.00506 -0.16 0.314 -0.00231 -0.08 -0.1716 -0.9562 3042020 ChemDiv3_015417 COc1cc2n(CC(=O)N(CC=C)c3ccccc3)c(=O)n(Cc4ccco4)c(=O)c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M18 compound treatment 0.316 0.00494 0.15 0.317 6.88E-4 0.03 0.127 0.811 3042021 ChemDiv3_015418 OC(=O)CCc1nnc2ccc(nn12)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M19 compound treatment 0.282 -0.0291 -0.91 0.277 -0.0393 -1.43 -1.6557 -0.9761 3042023 ChemDiv3_015419 Cc1ccc(CNC(=O)NCCN2CCN(CC2)c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M20 compound treatment 0.313 0.00194 0.06 0.311 -0.00531 -0.19 -0.0939 -0.4631 3042024 ChemDiv3_015420 CCCC(N1Cc2ccccc2C1=O)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M21 compound treatment 0.297 -0.0141 -0.44 0.295 -0.0213 -0.78 -0.8601 -0.964 3124723 ChemDiv3_015421 CN1C(C(C(=O)Nc2ccc(F)c(Cl)c2)c3ccccc3C1=O)c4c[nH]c5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M22 compound treatment 0.316 0.00494 0.15 0.311 -0.00531 -0.19 -0.0275 -0.1109 3124724 ChemDiv3_015422 COC(CNC(=O)c1cccc2CN(Cc3cccnc3)C(=O)c21)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M23 mock treatment 0.313 0.00194 0.06 0.311 -0.00531 -0.19 -0.0939 -0.4631 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 M24 positive control 0.017 -0.294 -9.21 0.014 -0.302 -11.01 -14.2947 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N01 compound treatment 0.265 -0.0461 -1.44 0.282 -0.0343 -1.25 -1.9034 -0.9974 3042027 ChemDiv3_015423 COc1ccc(cc1)N2Cc3cccc(C(=O)NCCC4=CCCCC4)c3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N02 compound treatment 0.298 -0.0131 -0.41 0.304 -0.0123 -0.45 -0.6062 -0.999 3124725 ChemDiv3_015424 Clc1ccc2n(CCCC(=O)N3CCOCC3)nc(c4ccccc4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N03 compound treatment 0.299 -0.0121 -0.38 0.295 -0.0213 -0.78 -0.8158 -0.9453 3042029 ChemDiv3_015425 Cc1cc(C(=O)Nc2ccc(Cl)cc2)n(n1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N04 compound treatment 0.3 -0.0111 -0.35 0.3 -0.0163 -0.59 -0.6649 -0.9671 3124726 ChemDiv3_015426 Cc1ccc(cc1)S(=O)(=O)c2cnc(SCC(=O)N3CCCc4ccccc34)[nH]c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N05 compound treatment 0.296 -0.0151 -0.47 0.299 -0.0173 -0.63 -0.7793 -0.9898 3042031 ChemDiv3_015427 O=C(N1CCCC1)c2cnc(nc2)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N06 compound treatment 0.276 -0.0351 -1.1 0.277 -0.0393 -1.43 -1.7885 -0.9914 3124727 ChemDiv3_015428 CC(C)CCn1c(=O)n(Cc2cccc(F)c2)c3ncccc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N07 compound treatment 0.312 9.37E-4 0.03 0.313 -0.00331 -0.12 -0.0645 -0.5198 3042033 ChemDiv3_015429 CC(C)N(Cc1nc(no1)c2ccccc2)C(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N08 compound treatment 0.306 -0.00506 -0.16 0.319 0.00269 0.1 -0.0429 -0.2303 3124973 ChemDiv3_015430 CCCC(CCC)C(=O)N1CCNc2ccccc2C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N09 compound treatment 0.272 -0.0391 -1.22 0.238 -0.0783 -2.85 -2.8812 -0.9286 3124837 ChemDiv3_015431 Cc1nn2CN(Cc3ccc(Cl)cc3)CNc2c1c4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N10 compound treatment 0.303 -0.00806 -0.25 0.295 -0.0213 -0.78 -0.7272 -0.8912 3042035 ChemDiv3_015432 COc1ccc(cc1)c2noc(n2)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N11 compound treatment 0.31 -0.00106 -0.03 0.303 -0.0133 -0.48 -0.3663 -0.7539 3124838 ChemDiv3_015433 COc1ccccc1c2nnc(o2)C3CCN(CC3)C(=O)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N12 compound treatment 0.3 -0.0111 -0.35 0.306 -0.0103 -0.38 -0.5105 -0.9992 3042037 ChemDiv3_015434 CC(C)NC(=O)CC1Oc2ccc(Cl)cc2NC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N13 compound treatment 0.311 -6.25E-5 0.0 0.3 -0.0163 -0.59 -0.4214 -0.7094 3124839 ChemDiv3_015435 CCc1ccc(NC(=O)CCc2nc3cccnc3n2Cc4cccs4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N14 compound treatment 0.279 -0.0321 -1.0 0.266 -0.0503 -1.83 -2.0053 -0.9599 3124840 ChemDiv3_015436 CN1CCN(CC1)c2c(cnc3cc4OCOc4cc23)C(=O)c5ccc(C)c(C)c5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N15 compound treatment 0.293 -0.0181 -0.57 0.287 -0.0293 -1.07 -1.1546 -0.9559 3042040 ChemDiv3_015437 CCc1ccc(cc1)S(=O)(=O)c2cn(C)c3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N16 compound treatment 0.28 -0.0311 -0.97 0.283 -0.0333 -1.21 -1.5455 -0.994 3042041 ChemDiv3_015438 COC(=O)c1cc2ccsc2n1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N17 compound treatment 0.311 -6.25E-5 0.0 0.308 -0.00831 -0.3 -0.2154 -0.7117 3042184 ChemDiv3_015439 O=C(N1CCOCC1)c2ccc3SCCN(Cc4ccccc4)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N18 compound treatment 0.31 -0.00106 -0.03 0.309 -0.00731 -0.27 -0.2118 -0.7893 3042099 ChemDiv3_015440 CN1C(=O)CSc2ccc(NC(=O)Nc3ccc(C)cc3)cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N19 compound treatment 0.305 -0.00606 -0.19 0.304 -0.0123 -0.45 -0.4512 -0.9269 3042101 ChemDiv3_015441 CCN1CCSc2ccc(cc12)C(=O)NCc3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N20 compound treatment 0.301 -0.0101 -0.32 0.302 -0.0143 -0.52 -0.5913 -0.971 3042102 ChemDiv3_015442 O=C(Cn1ncc2ccccc12)N3CCc4ccccc4C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N21 compound treatment 0.307 -0.00406 -0.13 0.306 -0.0103 -0.38 -0.3555 -0.8966 3042103 ChemDiv3_015443 COC(CNC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c3nc4ccccc4n13)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N22 compound treatment 0.261 -0.0501 -1.57 0.261 -0.0553 -2.01 -2.5326 -0.9923 3042105 ChemDiv3_015444 Clc1cccc(c1)c2cc(NC(=O)Cn3ncc4ccccc34)on2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N23 mock treatment 0.306 -0.00506 -0.16 0.309 -0.00731 -0.27 -0.3004 -0.9693 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 N24 positive control 0.019 -0.292 -9.15 0.016 -0.3 -10.93 -14.199 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O01 compound treatment 0.306 -0.00506 -0.16 0.305 -0.0113 -0.41 -0.4034 -0.9139 3042106 ChemDiv3_015445 O=C(NC1CCCC1)C2(CCCCC2)N(Cc3cccs3)C(=O)c4cnccn4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O02 compound treatment 0.289 -0.0221 -0.69 0.289 -0.0273 -0.99 -1.1917 -0.9842 3042108 ChemDiv3_015446 Clc1ccc(OCC(=O)NCCCN2CCN(CC2)c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O03 compound treatment 0.303 -0.00806 -0.25 0.294 -0.0223 -0.81 -0.753 -0.8851 3124841 ChemDiv3_015447 COc1ccc2[nH]c3CCN(C)Cc3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O04 compound treatment 0.313 0.00194 0.06 0.312 -0.00431 -0.16 -0.0681 -0.4047 3042109 ChemDiv3_015448 O=C(NCc1ccccn1)c2nnc(o2)c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O05 compound treatment 0.305 -0.00606 -0.19 0.298 -0.0183 -0.67 -0.6057 -0.8737 3124842 ChemDiv3_015449 COC(=O)CNc1c(nc2ccccn12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O06 compound treatment 0.265 -0.0461 -1.44 0.264 -0.0523 -1.9 -2.3668 -0.9906 3124843 ChemDiv3_015450 CCOC(=O)CSC(c1c([nH]c2ccccc12)C(=O)OC)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O07 compound treatment 0.311 -6.25E-5 0.0 0.307 -0.00931 -0.34 -0.2412 -0.7112 3042112 ChemDiv3_015451 Cc1ccc(CN2CCc3[nH]c(=O)[nH]c(=O)c3C2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O08 compound treatment 0.311 -6.25E-5 0.0 0.308 -0.00831 -0.3 -0.2154 -0.7117 3124844 ChemDiv3_015452 CCOC(=O)Cc1nnc(o1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O09 compound treatment 0.295 -0.0161 -0.5 0.293 -0.0233 -0.85 -0.9559 -0.9688 3042115 ChemDiv3_015453 Cc1ccc(CNC(=O)c2ccc(cc2)N3CCCS3(=O)=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O10 compound treatment 0.277 -0.0341 -1.07 0.276 -0.0403 -1.47 -1.7921 -0.9877 3124845 ChemDiv3_015454 CNc1c(NS(=O)(=O)c2ccc(Cl)cc2)c(=O)oc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O11 compound treatment 0.293 -0.0181 -0.57 0.271 -0.0453 -1.65 -1.5666 -0.8982 3124846 ChemDiv3_015455 COc1ccc(cc1OC)c2cc(nc3[nH]nc(c4ccccc4)c23)C(=O)NCCc5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O12 compound treatment 0.301 -0.0101 -0.32 0.305 -0.0113 -0.41 -0.5141 -0.9912 3042117 ChemDiv3_015456 Cc1ccccc1c2nnc(CN3CCCC3)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O13 compound treatment 0.256 -0.0551 -1.72 0.233 -0.0833 -3.03 -3.3642 -0.9642 3042119 ChemDiv3_015457 Cc1ccccc1Nc2c(nc3sccn23)c4ccc(O)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O14 compound treatment 0.302 -0.00906 -0.28 0.307 -0.00931 -0.34 -0.4404 -0.9961 3124847 ChemDiv3_015458 Cc1ccc(CN2CCN(CC(=O)NCc3ccc4OCOc4c3)C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O15 compound treatment 0.313 0.00194 0.06 0.307 -0.00931 -0.34 -0.1969 -0.5715 3124848 ChemDiv3_015459 O=C(NCc1cccnc1)C2N(C3CCCC3)C(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O16 compound treatment 0.279 -0.0321 -1.0 0.278 -0.0383 -1.4 -1.6964 -0.987 3042122 ChemDiv3_015460 COc1ccc(cc1)C2NC(=O)c3[nH]nc(c23)c4cccc(OC)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O17 compound treatment 0.289 -0.0221 -0.69 0.292 -0.0243 -0.89 -1.1145 -0.9925 3124849 ChemDiv3_015461 Cc1cccc(NC(=O)NC2CCCCC2)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O18 compound treatment 0.309 -0.00206 -0.06 0.308 -0.00831 -0.3 -0.2597 -0.8391 3124850 ChemDiv3_015462 OC(=O)C(CS(=O)(=O)Cc1ccccc1)N2Cc3ccccc3C2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O19 compound treatment 0.27 -0.0411 -1.29 0.266 -0.0503 -1.83 -2.2046 -0.985 3042124 ChemDiv3_015463 CCc1ccccc1NC(=O)NCCN2CCN(CC2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O20 compound treatment 0.308 -0.00306 -0.1 0.306 -0.0103 -0.38 -0.3333 -0.8601 3042185 ChemDiv3_015464 CSc1ccc(CCNC(=O)c2cccc3CN(CC4CCCO4)C(=O)c32)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O21 compound treatment 0.31 -0.00106 -0.03 0.304 -0.0123 -0.45 -0.3405 -0.7575 3042187 ChemDiv3_015465 CC1CCCN(C1)C(=O)C2C(N(C)C(=O)c3ccccc23)c4c[nH]c5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O22 compound treatment 0.306 -0.00506 -0.16 0.305 -0.0113 -0.41 -0.4034 -0.9139 3042189 ChemDiv3_015466 O=C(N1CCN(Cc2ccccc2)CC1)c3cccc4CN(Cc5cccnc5)C(=O)c43 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O23 mock treatment 0.306 -0.00506 -0.16 0.31 -0.00631 -0.23 -0.2746 -0.9836 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 O24 positive control 0.019 -0.292 -9.15 0.016 -0.3 -10.93 -14.199 -0.9961 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P01 compound treatment 0.284 -0.0271 -0.85 0.278 -0.0383 -1.4 -1.5856 -0.9715 3042190 ChemDiv3_015467 FC(F)(F)c1cccc(NC(=O)C2CCC(Cn3c(=O)[nH]c4ccsc4c3=O)CC2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P02 compound treatment 0.295 -0.0161 -0.5 0.294 -0.0223 -0.81 -0.9301 -0.9734 3124851 ChemDiv3_015468 CCOC(=O)C1CCN(CC1)C(=O)CCCn2nc(c3ccccc3)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P03 compound treatment 0.304 -0.00706 -0.22 0.307 -0.00931 -0.34 -0.3961 -0.9786 3042192 ChemDiv3_015469 CCCNC(=O)C1CCN(CC1)c2cc(C)nc3c(c(C)nn23)c4ccc(Cl)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P04 compound treatment 0.307 -0.00406 -0.13 0.308 -0.00831 -0.3 -0.304 -0.9259 3124852 ChemDiv3_015470 O=C(NCc1cccnc1)c2cccc3sc(nc23)N4CCCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P05 compound treatment 0.307 -0.00406 -0.13 0.297 -0.0193 -0.7 -0.5872 -0.8217 3042194 ChemDiv3_015471 CCCNC(=O)c1cnc(nc1)N2CCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P06 compound treatment 0.301 -0.0101 -0.32 0.306 -0.0103 -0.38 -0.4883 -0.9962 3124853 ChemDiv3_015472 CN(C1CCCCC1)C(=O)Cn2ncc3COc4ccccc4-c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P07 compound treatment 0.3 -0.0111 -0.35 0.307 -0.00931 -0.34 -0.4847 -0.9999 3042197 ChemDiv3_015473 CC(=O)N1CCc2cc(ccc12)C(O)CN3CCN(CC3)C4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P08 compound treatment 0.311 -6.25E-5 0.0 0.321 0.00469 0.17 0.1193 0.699 3124854 ChemDiv3_015474 COc1ccc(cc1)c2noc(n2)N3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P09 compound treatment 0.309 -0.00206 -0.06 0.31 -0.00631 -0.23 -0.2082 -0.872 3124855 ChemDiv3_015475 CCOc1ccc(NC(=O)c2ccnc(c2)N3CCC(CC3)C(=O)N4CCOCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P10 compound treatment 0.312 9.37E-4 0.03 0.307 -0.00931 -0.34 -0.219 -0.6435 3042199 ChemDiv3_015476 CCN1CCCC1CNCc2c(C(=O)O)n(Cc3ccccc3C)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P11 compound treatment 0.307 -0.00406 -0.13 0.303 -0.0133 -0.48 -0.4327 -0.8634 3124856 ChemDiv3_015477 COc1ccc(cc1)c2nnc(o2)C3CCN(CC3)C(=O)c4c(F)cccc4F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P12 compound treatment 0.302 -0.00906 -0.28 0.303 -0.0133 -0.48 -0.5434 -0.9675 3124857 ChemDiv3_015478 Cc1ccnc(NC(=O)Cn2ncc3COc4ccc(C)cc4-c32)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P13 compound treatment 0.297 -0.0141 -0.44 0.283 -0.0333 -1.21 -1.1691 -0.906 3042202 ChemDiv3_015479 CC(C)NC(=O)c1cc2CSc3ccccc3-c2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P14 compound treatment 0.301 -0.0101 -0.32 0.298 -0.0183 -0.67 -0.6943 -0.9414 3124858 ChemDiv3_015480 CCN1CCN(CC1)c2c(cnc3ccc(C)cc23)C(=O)c4ccc(C)c(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P15 compound treatment 0.309 -0.00206 -0.06 0.311 -0.00531 -0.19 -0.1824 -0.8946 3042204 ChemDiv3_015481 CCc1ccc(cc1)S(=O)(=O)c2cn(CC)c3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P16 compound treatment 0.313 0.00194 0.06 0.305 -0.0113 -0.41 -0.2484 -0.5965 3124859 ChemDiv3_015482 CC(C)CCNC(=O)C1CCN(CC1)C(=O)c2cc3sccc3n2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P17 compound treatment 0.257 -0.0541 -1.69 0.226 -0.0903 -3.29 -3.5223 -0.9523 3042205 ChemDiv3_015483 O=C(N1CCN(CC1)c2ccccn2)c3ccc4SCCN(Cc5ccccc5)c4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P18 compound treatment 0.297 -0.0141 -0.44 0.3 -0.0163 -0.59 -0.7314 -0.9892 3124860 ChemDiv3_015484 CN1C(=O)CSc2ccc(NC(=O)N3CCc4ccccc34)cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P19 compound treatment 0.278 -0.0331 -1.04 0.27 -0.0463 -1.69 -1.9245 -0.9726 3124861 ChemDiv3_015485 CCN1CCSc2ccc(cc12)C(=O)Nc3ccc(CC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P20 compound treatment 0.285 -0.0261 -0.82 0.27 -0.0463 -1.69 -1.7695 -0.9445 3042207 ChemDiv3_015486 Clc1ccc(CNC(=O)Cn2ncc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P21 compound treatment 0.241 -0.0701 -2.19 0.238 -0.0783 -2.85 -3.5676 -0.9916 3124862 ChemDiv3_015487 Cc1ccc(Cl)cc1N2CCN(CCCNC(=O)Cn3ncc4ccsc4c3=O)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P22 compound treatment 0.313 0.00194 0.06 0.31 -0.00631 -0.23 -0.1196 -0.5032 3042209 ChemDiv3_015488 CCOC(=O)c1nccn1Cc2ccccc2Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P23 mock treatment 0.308 -0.00306 -0.1 0.306 -0.0103 -0.38 -0.3333 -0.8601 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2044 P24 positive control 0.019 -0.292 -9.15 0.015 -0.301 -10.97 -14.2247 -0.9959 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A01 compound treatment 0.305 -0.00981 -0.31 0.309 -0.00412 -0.15 -0.3235 -0.9458 3042266 ChemDiv3_015489 CCOC(=O)c1nccn1CC(=O)Nc2ccccc2CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A02 compound treatment 0.308 -0.00681 -0.21 0.312 -0.00112 -0.04 -0.1798 -0.8278 3042268 ChemDiv3_015490 CC1CN(C(=O)N2CCC(CC2)C(=O)O)c3cc(Cl)ccc3O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A03 compound treatment 0.312 -0.00281 -0.09 0.345 0.0319 1.16 0.7584 0.6516 3042269 ChemDiv3_015491 COc1ccc(cc1)c2n[nH]cc2C(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A04 compound treatment 0.301 -0.0138 -0.43 0.279 -0.0341 -1.24 -1.1844 -0.9003 3042271 ChemDiv3_015492 C(CNc1nc2ccccc2n3nnnc13)CN4CCC(Cc5ccccc5)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A05 compound treatment 0.311 -0.00381 -0.12 0.311 -0.00212 -0.08 -0.1391 -0.978 3042272 ChemDiv3_015493 COc1ccc(CN2C(=O)c3ccccc3CC2(C)C(=O)NC4CCCCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A06 compound treatment 0.307 -0.00781 -0.24 0.309 -0.00412 -0.15 -0.2792 -0.9726 3042273 ChemDiv3_015494 CC1CCC(CC1)NC(=O)C2CCN(CC2)c3nnc(s3)n4cccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A07 compound treatment 0.316 0.00119 0.04 0.333 0.0199 0.72 0.538 0.7425 3124863 ChemDiv3_015495 O=C(N1CCCCC1)c2nsc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A08 compound treatment 0.342 0.0272 0.85 0.315 0.00188 0.07 0.6503 0.7614 3124864 ChemDiv3_015496 COC(=O)c1ccccc1NC(=O)c2ccc3nc(sc3c2)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A09 compound treatment 0.276 -0.0388 -1.22 0.276 -0.0371 -1.35 -1.8152 -0.9986 3042275 ChemDiv3_015497 O=C(CCC(=O)N1CCc2ccccc2C1)N3CCC(=CC3)c4c[nH]c5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A10 compound treatment 0.308 -0.00681 -0.21 0.309 -0.00412 -0.15 -0.257 -0.9853 3124865 ChemDiv3_015498 COc1ccc(Cl)cc1NC(=O)CN2C(=O)CSc3ncccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A11 compound treatment 0.273 -0.0418 -1.31 0.294 -0.0191 -0.7 -1.4182 -0.9563 3042277 ChemDiv3_015499 C(Cc1ccccc1)NCc2c[nH]nc2c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A12 compound treatment 0.317 0.00219 0.07 0.316 0.00288 0.1 0.1225 0.9789 3124974 ChemDiv3_015500 CCOC(=O)N1CCC(CC1)NC(=O)CCCN2C(=O)CSc3nc(C)cc(C)c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A13 compound treatment 0.339 0.0242 0.76 0.312 -0.00112 -0.04 0.5066 0.6679 3124975 ChemDiv3_015501 O=C(N1CCOCC1)c2ccc(CN3C(=O)CCn4nccc34)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A14 compound treatment 0.314 -8.12E-4 -0.03 0.311 -0.00212 -0.08 -0.0727 -0.8926 3042279 ChemDiv3_015502 CCC(Sc1nc2ccncc2[nH]1)C(=O)N(Cc3ccccc3)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A15 compound treatment 0.313 -0.00181 -0.06 0.31 -0.00312 -0.11 -0.1206 -0.9484 3124976 ChemDiv3_015503 Cc1ccc(C)n1c2nnc(s2)N3CCCC(C3)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A16 compound treatment 0.331 0.0162 0.51 0.362 0.0489 1.78 1.6168 0.8738 3124977 ChemDiv3_015504 CCN(Cc1ccccc1)C(=O)Cn2cc3CCCCCCc3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A17 compound treatment 0.316 0.00119 0.04 0.313 -1.25E-4 0.0 0.0231 0.616 3042281 ChemDiv3_015505 COc1ccc2c(c1)sc3ncc(C(=O)NCC(C)c4ccccc4)c(=O)n23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A18 compound treatment 0.316 0.00119 0.04 0.308 -0.00512 -0.19 -0.1057 -0.5553 3124978 ChemDiv3_015506 CNC(=O)C(C)n1c(C)c2cnn(c3ccccc3)c(=O)c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A19 compound treatment 0.27 -0.0448 -1.4 0.257 -0.0561 -2.04 -2.4373 -0.9832 3042283 ChemDiv3_015507 CCOC(=O)c1oc2ccc3OC4(CCCC4)CC(=O)c3c2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A20 compound treatment 0.314 -8.12E-4 -0.03 0.312 -0.00112 -0.04 -0.047 -0.9738 3124979 ChemDiv3_015508 OC(=O)c1ccc(s1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A21 compound treatment 0.269 -0.0458 -1.43 0.269 -0.0441 -1.61 -2.1505 -0.9984 3124980 ChemDiv3_015509 CCCNC(=O)c1ccc(cc1)n2c(C)cc3CCCCc32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A22 compound treatment 0.264 -0.0508 -1.59 0.266 -0.0471 -1.72 -2.3384 -0.9993 3042285 ChemDiv3_015510 Clc1ccccc1NC(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A23 mock treatment 0.339 0.0242 0.76 0.316 0.00288 0.1 0.6096 0.7973 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 A24 positive control 0.021 -0.294 -9.2 0.022 -0.291 -10.6 -14.0012 -0.9975 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B01 compound treatment 0.303 -0.0118 -0.37 0.305 -0.00812 -0.3 -0.4707 -0.9939 3124981 ChemDiv3_015511 Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B02 compound treatment 0.287 -0.0278 -0.87 0.28 -0.0331 -1.21 -1.4687 -0.9872 3042287 ChemDiv3_015512 O=C(Nc1ccccc1)N2CCn3c2nc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B03 compound treatment 0.314 -8.12E-4 -0.03 0.311 -0.00212 -0.08 -0.0727 -0.8926 3124982 ChemDiv3_015513 CN(Cc1ccccc1)C(=O)CCc2c(C)nc3n(nc(C)c3c2C)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B04 compound treatment 0.294 -0.0208 -0.65 0.316 0.00288 0.1 -0.3868 -0.586 3042289 ChemDiv3_015514 C(CSc1nc2ccccc2[nH]1)Oc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B05 compound treatment 0.316 0.00119 0.04 0.311 -0.00212 -0.08 -0.0284 -0.331 3124983 ChemDiv3_015515 CCOc1cc(CCn2cnc3c4cc(C)ccc4[nH]c3c2=O)ccc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B06 compound treatment 0.292 -0.0228 -0.71 0.296 -0.0171 -0.62 -0.946 -0.9977 3124984 ChemDiv3_015516 CCCCC1CCC(CC1)C(=O)Nc2noc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B07 compound treatment 0.281 -0.0338 -1.06 0.315 0.00188 0.07 -0.7004 -0.6601 1726214 ChemDiv3_015517 CC(C)N(C(=O)CSc1nc2cc(C)ccc2[nH]1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B08 compound treatment 0.287 -0.0278 -0.87 0.266 -0.0471 -1.72 -1.8291 -0.9506 3042346 ChemDiv3_015518 CSc1ncc(Cl)c(n1)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B09 compound treatment 0.309 -0.00581 -0.18 0.314 8.75E-4 0.03 -0.1062 -0.5746 3042348 ChemDiv3_015519 Cc1ccc(OCCCn2cnc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B10 compound treatment 0.311 -0.00381 -0.12 0.312 -0.00112 -0.04 -0.1134 -0.8983 3042349 ChemDiv3_015520 CCCn1c(SCc2nc(no2)c3ccc(OC)cc3)nnc1c4ccncc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B11 compound treatment 0.278 -0.0368 -1.15 0.284 -0.0291 -1.06 -1.565 -0.9991 3042351 ChemDiv3_015521 Cc1ccc(Cn2c(CNC(=O)c3ccccc3)nc4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B12 compound treatment 0.342 0.0272 0.85 0.312 -0.00112 -0.04 0.573 0.6723 3042352 ChemDiv3_015522 O=C(CCc1nc(no1)c2ccccc2)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B13 compound treatment 0.306 -0.00881 -0.28 0.302 -0.0111 -0.41 -0.4816 -0.9825 3042354 ChemDiv3_015523 Brc1ccc(cc1)C(=O)CCC(=O)Nc2cccnc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B14 compound treatment 0.304 -0.0108 -0.34 0.307 -0.00612 -0.22 -0.3971 -0.9795 3124985 ChemDiv3_015524 Oc1nc(SCc2ccccc2)nc3[nH]cnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B15 compound treatment 0.282 -0.0328 -1.03 0.276 -0.0371 -1.35 -1.6824 -0.9908 3124986 ChemDiv3_015525 Cc1cc(C)c2c(CC(=O)Nc3sc4CCCc4c3C(=O)NCC5CCCO5)coc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B16 compound treatment 0.314 -8.12E-4 -0.03 0.311 -0.00212 -0.08 -0.0727 -0.8926 3042356 ChemDiv3_015526 Clc1ccccc1Cn2c(nc3ccccc23)C4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B17 compound treatment 0.307 -0.00781 -0.24 0.295 -0.0181 -0.66 -0.6396 -0.9088 3124987 ChemDiv3_015527 CC(C)N(Cc1cc2ccc(C)cc2nc1O)C(=O)c3cccc(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B18 compound treatment 0.305 -0.00981 -0.31 0.321 0.00788 0.29 -0.0145 -0.0345 1188414 ChemDiv3_015528 CCCc1cc(=O)[nH]c(Nc2ccc(CC)cc2)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B19 compound treatment 0.314 -8.12E-4 -0.03 0.313 -1.25E-4 0.0 -0.0212 -0.8206 3124988 ChemDiv3_015529 COc1ccc(CNc2nc3[nH]c4CCCc4c(=O)n3n2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B20 compound treatment 0.329 0.0142 0.44 0.309 -0.00412 -0.15 0.2079 0.4434 1304801 ChemDiv3_015530 Cc1ccc2[nH]c3C(CCCc3c2c1)C(=O)N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B21 compound treatment 0.316 0.00119 0.04 0.312 -0.00112 -0.04 -0.0027 -0.0483 3124989 ChemDiv3_015531 COc1ccc(cc1)S(=O)(=O)N2CCC(CC2)n3c(=O)[nH]c4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B22 compound treatment 0.333 0.0182 0.57 0.31 -0.00312 -0.11 0.3223 0.5549 1180984 ChemDiv3_015532 CC(=O)OC1(CN2CCC1c3ccccc23)c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B23 mock treatment 0.317 0.00219 0.07 0.316 0.00288 0.1 0.1225 0.9789 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 B24 positive control 0.019 -0.296 -9.26 0.022 -0.291 -10.6 -14.0455 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C01 compound treatment 0.306 -0.00881 -0.28 0.309 -0.00412 -0.15 -0.3013 -0.9591 3042360 ChemDiv3_015533 CCOC(=O)c1nccn1CC(=O)N(C)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C02 compound treatment 0.313 -0.00181 -0.06 0.311 -0.00212 -0.08 -0.0948 -0.9884 3124990 ChemDiv3_015534 CC1CN(C(=O)n2ccnc2)c3ccccc3S1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C03 compound treatment 0.313 -0.00181 -0.06 0.311 -0.00212 -0.08 -0.0948 -0.9884 3042362 ChemDiv3_015535 COc1ccc(cc1)c2n[nH]cc2C(=O)NCCC(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C04 compound treatment 0.288 -0.0268 -0.84 0.283 -0.0301 -1.1 -1.3693 -0.9913 3124991 ChemDiv3_015536 CCN(c1ccccc1)c2nc3ccccc3n4nnnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C05 compound treatment 0.312 -0.00281 -0.09 0.308 -0.00512 -0.19 -0.1942 -0.9413 3124992 ChemDiv3_015537 CC1(Cc2ccccc2C(=O)N1C3CCCCC3)C(=O)NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C06 compound treatment 0.311 -0.00381 -0.12 0.306 -0.00712 -0.26 -0.2679 -0.938 3042364 ChemDiv3_015538 CN(Cc1ccccc1)C(=O)C2CCN(CC2)c3nnc(s3)n4cccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C07 compound treatment 0.276 -0.0388 -1.22 0.265 -0.0481 -1.75 -2.0985 -0.984 3124993 ChemDiv3_015539 COC(=O)c1cc2sccc2n1C(C)C(=O)Nc3cc(Cl)ccc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C08 compound treatment 0.309 -0.00581 -0.18 0.305 -0.00812 -0.3 -0.3379 -0.9728 3042365 ChemDiv3_015540 Clc1ccccc1CNC(=O)c2ccc3nc(sc3c2)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C09 compound treatment 0.272 -0.0428 -1.34 0.279 -0.0341 -1.24 -1.8266 -0.9993 3124994 ChemDiv3_015541 CCOc1ccc(CNCc2c[nH]nc2c3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C10 compound treatment 0.312 -0.00281 -0.09 0.325 0.0119 0.43 0.2435 0.5518 3042367 ChemDiv3_015542 Cc1ccc(NC(=O)CN2C(=O)CSc3ncccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C11 compound treatment 0.279 -0.0358 -1.12 0.286 -0.0271 -0.99 -1.4913 -0.998 3041320 ChemDiv3_015543 COc1ccccc1c2n[nH]cc2CNC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C12 compound treatment 0.318 0.00319 0.1 0.316 0.00288 0.1 0.1446 0.9997 3041237 ChemDiv3_015544 Cc1cccc(CN2C(=O)CSc3nc(C)cc(C)c23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C13 compound treatment 0.317 0.00219 0.07 0.307 -0.00612 -0.22 -0.1093 -0.4683 3041239 ChemDiv3_015545 CNC(=O)C1CCCN(C1)c2nn3c(=O)cc(C)nc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C14 compound treatment 0.315 1.88E-4 0.01 0.314 8.75E-4 0.03 0.0267 0.8235 3041240 ChemDiv3_015546 Cc1cc(NC(=O)NC2CN(C3CCCC3)C(=O)C2)ccc1Br 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C15 compound treatment 0.314 -8.12E-4 -0.03 0.311 -0.00212 -0.08 -0.0727 -0.8926 3041241 ChemDiv3_015547 OC(=O)CN1C(=O)CCCc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C16 compound treatment 0.309 -0.00581 -0.18 0.308 -0.00512 -0.19 -0.2607 -0.9999 3041243 ChemDiv3_015548 Cc1ccc(CNC(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C17 compound treatment 0.311 -0.00381 -0.12 0.307 -0.00612 -0.22 -0.2421 -0.9571 3041244 ChemDiv3_015549 Cc1ccc(CN(CC(=O)O)Cc2cn(nc2c3cccs3)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C18 compound treatment 0.314 -8.12E-4 -0.03 0.333 0.0199 0.72 0.4937 0.6818 3041246 ChemDiv3_015550 Cc1n(CCCC(=O)N2CCCCC2)c(C)c3c(=O)n(ncc13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C19 compound treatment 0.312 -0.00281 -0.09 0.306 -0.00712 -0.26 -0.2457 -0.8969 3124995 ChemDiv3_015551 Cc1c(oc2ccc3OC4(CCCC4)CC(=O)c3c12)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C20 compound treatment 0.312 -0.00281 -0.09 0.307 -0.00612 -0.22 -0.22 -0.9174 3041247 ChemDiv3_015552 O=C(N1CCOCC1)c2ccc(s2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C21 compound treatment 0.314 -8.12E-4 -0.03 0.312 -0.00112 -0.04 -0.047 -0.9738 1621261 ChemDiv3_015553 COC(=O)CN1C(=O)c2cccnc2Oc3ccc(C)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C22 compound treatment 0.31 -0.00481 -0.15 0.31 -0.00312 -0.11 -0.187 -0.9904 3124996 ChemDiv3_015554 COc1ccc(OC)c(CCNC(=O)CCc2nc3ncccc3c(=O)n2Cc4ccccc4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C23 mock treatment 0.315 1.88E-4 0.01 0.313 -1.25E-4 0.0 9.0E-4 0.1256 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 C24 positive control 0.018 -0.297 -9.29 0.021 -0.292 -10.64 -14.0933 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D01 compound treatment 0.308 -0.00681 -0.21 0.304 -0.00912 -0.33 -0.3858 -0.9771 3041250 ChemDiv3_015555 Cn1c(=O)c(=O)n(C)c2cc(ccc12)S(=O)(=O)CCC(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D02 compound treatment 0.308 -0.00681 -0.21 0.303 -0.0101 -0.37 -0.4115 -0.9662 3124997 ChemDiv3_015556 CCNC(=O)C1CCCN1S(=O)(=O)c2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D03 compound treatment 0.302 -0.0128 -0.4 0.303 -0.0101 -0.37 -0.5444 -0.9991 3041252 ChemDiv3_015557 CCOc1ccc(NC(=O)CCc2c(C)nc3n(nc(C)c3c2C)C(C)(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D04 compound treatment 0.273 -0.0418 -1.31 0.28 -0.0331 -1.21 -1.7787 -0.9992 3124998 ChemDiv3_015558 O=C(NCCSc1nnnn1c2ccccc2)C(c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D05 compound treatment 0.269 -0.0458 -1.43 0.303 -0.0101 -0.37 -1.2751 -0.8609 3041254 ChemDiv3_015559 COc1cc2[nH]c3c(=O)n(Cc4ccc(Cl)cc4)cnc3c2cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D06 compound treatment 0.311 -0.00381 -0.12 0.303 -0.0101 -0.37 -0.3451 -0.8906 3124999 ChemDiv3_015560 COc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)C)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D07 compound treatment 0.268 -0.0468 -1.47 0.277 -0.0361 -1.32 -1.9666 -0.9985 3125000 ChemDiv3_015561 C(Cc1ccccc1)SCc2nc3ccccc3[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D08 compound treatment 0.311 -0.00381 -0.12 0.305 -0.00812 -0.3 -0.2936 -0.9203 3041257 ChemDiv3_015562 CSc1ncc(Cl)c(n1)C(=O)NCCc2ccc(cc2)S(=O)(=O)N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D09 compound treatment 0.318 0.00319 0.1 0.34 0.0269 0.98 0.7625 0.7752 3125248 ChemDiv3_015563 COCc1nc2ccccc2n1CC(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D10 compound treatment 0.31 -0.00481 -0.15 0.312 -0.00112 -0.04 -0.1355 -0.8678 3125109 ChemDiv3_015564 CCn1c(SCc2nc(no2)c3cccs3)nnc1c4ccncc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D11 compound treatment 0.291 -0.0238 -0.75 0.28 -0.0331 -1.21 -1.3801 -0.9733 3041259 ChemDiv3_015565 Clc1ccc(Cn2c(CNC(=O)c3ccccc3)nc4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D12 compound treatment 0.307 -0.00781 -0.24 0.321 0.00788 0.29 0.0298 0.079 3125110 ChemDiv3_015566 CN(C)C(=O)CCc1nc(no1)c2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D13 compound treatment 0.308 -0.00681 -0.21 0.308 -0.00512 -0.19 -0.2828 -0.9978 3041260 ChemDiv3_015567 CC1=NCCNC2=C1C(N(C2=O)c3ccccc3)c4cccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D14 compound treatment 0.316 0.00119 0.04 0.32 0.00688 0.25 0.2033 0.8033 3125111 ChemDiv3_015568 Cc1nnc(SCC(=O)O)nc1O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D15 compound treatment 0.305 -0.00981 -0.31 0.304 -0.00912 -0.33 -0.4522 -0.9992 3125112 ChemDiv3_015569 CCOC(=O)c1cc(NC(=O)Nc2ccc(C)cc2C)c(C)nc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D16 compound treatment 0.315 1.88E-4 0.01 0.305 -0.00812 -0.3 -0.205 -0.6929 3041262 ChemDiv3_015570 Cc1cccc(OCCn2c(nc3ccccc23)C4CCCO4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D17 compound treatment 0.287 -0.0278 -0.87 0.281 -0.0321 -1.17 -1.4429 -0.9894 3041321 ChemDiv3_015571 COc1ccc2nc(O)c(CN(c3ccccc3)S(=O)(=O)c4ccccc4)cc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D18 compound treatment 0.182 -0.133 -4.16 0.166 -0.147 -5.36 -6.7287 -0.9922 3041323 ChemDiv3_015572 CCOc1ccc(Nc2cnnc(Nc3ccc(OCC)cc3)n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D19 compound treatment 0.312 -0.00281 -0.09 0.316 0.00288 0.1 0.0117 0.0859 3041325 ChemDiv3_015573 Cc1cc(C)n2nc(Cc3ccccc3)nc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D20 compound treatment 0.218 -0.0968 -3.03 0.237 -0.0761 -2.77 -4.1036 -0.999 1640163 ChemDiv3_015574 CNC1CCCc2c1n(C)c3ccc(Cl)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D21 compound treatment 0.312 -0.00281 -0.09 0.309 -0.00412 -0.15 -0.1685 -0.9676 3041327 ChemDiv3_015575 Fc1ccc(cc1)c2ccc(=O)[nH]n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D22 compound treatment 0.248 -0.0668 -2.09 0.26 -0.0531 -1.93 -2.8472 -0.9992 1568202 ChemDiv3_015576 Cc1ccc(cc1C)C(O)(C2CN3CCC2CC3)c4ccc(C)c(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D23 mock treatment 0.312 -0.00281 -0.09 0.31 -0.00312 -0.11 -0.1427 -0.992 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 D24 positive control 0.016 -0.299 -9.36 0.018 -0.295 -10.75 -14.2149 -0.9976 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E01 compound treatment 0.305 -0.00981 -0.31 0.305 -0.00812 -0.3 -0.4265 -0.9998 3125113 ChemDiv3_015577 Clc1ccccc1CNC(=O)CCCN2C(=O)c3ccccc3Sc4ncccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E02 compound treatment 0.364 0.0492 1.54 0.305 -0.00812 -0.3 0.8799 0.561 3041329 ChemDiv3_015578 COc1cccc(CNC(=O)c2ccc(cc2)N3CCCC3=O)c1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E03 compound treatment 0.253 -0.0618 -1.94 0.26 -0.0531 -1.93 -2.7365 -1.0 3125114 ChemDiv3_015579 CC(NC(=O)Nc1cccc(C)c1C)c2c(C)c(C)sc2n3cccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E04 compound treatment 0.308 -0.00681 -0.21 0.303 -0.0101 -0.37 -0.4115 -0.9662 3041331 ChemDiv3_015580 O=C1CCCN1CCCNc2nc3ccccc3n4nnnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E05 compound treatment 0.316 0.00119 0.04 0.304 -0.00912 -0.33 -0.2086 -0.6241 3125115 ChemDiv3_015581 CC(C)N1CCC2(CC1)NC(=O)c3ccccc3O2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E06 compound treatment 0.36 0.0452 1.41 0.31 -0.00312 -0.11 0.9201 0.6482 3125116 ChemDiv3_015582 O=C(C1CCN(CC1)c2nnc(s2)n3cccc3)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E07 compound treatment 0.321 0.00619 0.19 0.344 0.0309 1.12 0.9319 0.8169 3041333 ChemDiv3_015583 COC(=O)c1cc2sccc2n1C(C)C(=O)N(C)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E08 compound treatment 0.31 -0.00481 -0.15 0.304 -0.00912 -0.33 -0.3415 -0.936 3125117 ChemDiv3_015584 COc1cc(OC)c(NC(=O)c2ccc3nc(sc3c2)N4CCOCC4)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E09 compound treatment 0.317 0.00219 0.07 0.311 -0.00212 -0.08 -0.0063 -0.0607 3041335 ChemDiv3_015585 Cc1oc(nc1CSc2ccc(Cl)cc2)c3ccc(cc3)C(=O)NCCN4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E10 compound treatment 0.274 -0.0408 -1.28 0.288 -0.0251 -0.91 -1.5506 -0.9866 3125118 ChemDiv3_015586 Cc1ccc(C)c(c1)N2CCN(CCCNC(=O)CN3C(=O)CSc4ncccc34)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E11 compound treatment 0.261 -0.0538 -1.69 0.27 -0.0431 -1.57 -2.3019 -0.9994 3125119 ChemDiv3_015587 COc1ccccc1c2n[nH]cc2CNCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E12 compound treatment 0.339 0.0242 0.76 0.312 -0.00112 -0.04 0.5066 0.6679 3041337 ChemDiv3_015588 CN(C(=O)Cn1c(SCc2ccc(C)cc2)nc3ccncc13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E13 compound treatment 0.302 -0.0128 -0.4 0.332 0.0189 0.69 0.2023 0.2542 3125120 ChemDiv3_015589 CCOC(=O)C1CCN(CC1)c2nnc(s2)N3C(=O)c4ccccc4C3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E14 compound treatment 0.313 -0.00181 -0.06 0.307 -0.00612 -0.22 -0.1978 -0.8597 3125121 ChemDiv3_015590 CCc1cccc(NC(=O)NC2CN(C3CCCC3)C(=O)C2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E15 compound treatment 0.33 0.0152 0.48 0.306 -0.00712 -0.26 0.1528 0.2821 3041339 ChemDiv3_015591 Cc1ccc(cc1)c2cn3nc(sc3n2)N4CCCC(C4)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E16 compound treatment 0.302 -0.0128 -0.4 0.306 -0.00712 -0.26 -0.4671 -0.9777 3125122 ChemDiv3_015592 Cc1cc(=O)n2nc(sc2n1)N3CCCC(C3)C(=O)N4CCN(CC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E17 compound treatment 0.303 -0.0118 -0.37 0.298 -0.0151 -0.55 -0.651 -0.9812 3125123 ChemDiv3_015593 O=C(NCCCN1CCCC1=O)c2ccc(Cn3c(SCc4ccccc4)nc5ccncc35)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E18 compound treatment 0.318 0.00319 0.1 0.307 -0.00612 -0.22 -0.0871 -0.3566 3041341 ChemDiv3_015594 CCOC(=O)C1CCN(CC1)C(=O)Cn2ncc3c(C)n(Cc4ccc(Cl)cc4)c(C)c3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E19 compound treatment 0.304 -0.0108 -0.34 0.302 -0.0111 -0.41 -0.5258 -0.996 3041343 ChemDiv3_015595 Cc1c(oc2ccc3OC(C)(C)CC(=O)c3c12)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E20 compound treatment 0.231 -0.0838 -2.62 0.248 -0.0651 -2.37 -3.5325 -0.9987 3125124 ChemDiv3_015596 COc1ccccc1NC(=O)c2ccc(s2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E21 compound treatment 0.251 -0.0638 -2.0 0.249 -0.0641 -2.33 -3.064 -0.997 3041406 ChemDiv3_015597 O=C(NC1CC1)Nc2ccc3Sc4ccccc4C(=O)N(Cc5ccccc5)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E22 compound treatment 0.288 -0.0268 -0.84 0.245 -0.0681 -2.48 -2.3477 -0.8965 3125125 ChemDiv3_015598 CC1CCN(CC1)C(=O)c2cc3CSc4cc(Cl)ccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E23 mock treatment 0.308 -0.00681 -0.21 0.33 0.0169 0.61 0.2836 0.4361 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 E24 positive control 0.016 -0.299 -9.36 0.019 -0.294 -10.71 -14.1891 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F01 compound treatment 0.306 -0.00881 -0.28 0.307 -0.00612 -0.22 -0.3528 -0.9944 3041408 ChemDiv3_015599 CCCN(CCC)C(=O)CCc1c(C)nc2n(nc(C)c2c1C)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F02 compound treatment 0.309 -0.00581 -0.18 0.306 -0.00712 -0.26 -0.3121 -0.985 3125126 ChemDiv3_015600 CCOC(=O)c1oc2ccccc2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F03 compound treatment 0.313 -0.00181 -0.06 0.302 -0.0111 -0.41 -0.3266 -0.7984 3125127 ChemDiv3_015601 CCN1Cc2cccc(C(=O)Nc3ccc(CC)cc3)c2C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F04 compound treatment 0.287 -0.0278 -0.87 0.279 -0.0341 -1.24 -1.4944 -0.9849 3041263 ChemDiv3_015602 C(c1nc2c3cnn(Cc4ccccc4)c3ncn2n1)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F05 compound treatment 0.144 -0.171 -5.35 0.164 -0.149 -5.43 -7.6216 -1.0 3041265 ChemDiv3_015603 CC/1=NN(C(=O)\C1=C\c2cn(CC(O)CN3CCCCC3)c4ccccc24)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F06 compound treatment 0.311 -0.00381 -0.12 0.305 -0.00812 -0.3 -0.2936 -0.9203 3041267 ChemDiv3_015604 COc1ccc(CCNC(=O)c2nc(ncc2Cl)S(=O)(=O)C)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F07 compound treatment 0.311 -0.00381 -0.12 0.314 8.75E-4 0.03 -0.0619 -0.5009 3041268 ChemDiv3_015605 CC(C)C(=O)NCCCc1nc2ccccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F08 compound treatment 0.244 -0.0708 -2.22 0.247 -0.0661 -2.41 -3.2704 -0.9992 3041270 ChemDiv3_015606 CCCSc1ncc(Cl)c(n1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F09 compound treatment 0.313 -0.00181 -0.06 0.307 -0.00612 -0.22 -0.1978 -0.8597 3041271 ChemDiv3_015607 COCc1nc2ccccc2n1C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F10 compound treatment 0.312 -0.00281 -0.09 0.304 -0.00912 -0.33 -0.2972 -0.8647 3041273 ChemDiv3_015608 Cn1c(SCc2nc(no2)c3cccs3)nnc1c4ccncc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F11 compound treatment 0.321 0.00619 0.19 0.314 8.75E-4 0.03 0.1595 0.8125 3125128 ChemDiv3_015609 CCC(=O)NCCCc1nc2ccccc2n1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F12 compound treatment 0.313 -0.00181 -0.06 0.317 0.00388 0.14 0.0596 0.3921 3041275 ChemDiv3_015610 CCN(CC)C(=O)CCc1nc(no1)c2cccc(OC)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F13 compound treatment 0.318 0.00319 0.1 0.308 -0.00512 -0.19 -0.0614 -0.29 3125129 ChemDiv3_015611 COC(=O)c1cc(c2cccc(OC)c2)c3c(=O)[nH]c(=O)n(C)c3n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F14 compound treatment 0.306 -0.00881 -0.28 0.311 -0.00212 -0.08 -0.2498 -0.8718 3125130 ChemDiv3_015612 COCCN1CCn2c(C1)nc3cc(Nc4nnc(C)c5ccccc45)ccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F15 compound treatment 0.324 0.00919 0.29 0.305 -0.00812 -0.3 -0.0058 -0.014 3041277 ChemDiv3_015613 CCOC(=O)c1c(C)[nH]c(NC(=O)Nc2nnc(CC)s2)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F16 compound treatment 0.248 -0.0668 -2.09 0.249 -0.0641 -2.33 -3.1304 -0.9985 3125131 ChemDiv3_015614 C(N1CCCc2ccccc12)c3nnc(o3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F17 compound treatment 0.3 -0.0148 -0.46 0.292 -0.0211 -0.77 -0.8719 -0.9707 3041279 ChemDiv3_015615 CCCCN(Cc1cc2cc(OC)ccc2nc1O)S(=O)(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F18 compound treatment 0.272 -0.0428 -1.34 0.273 -0.0401 -1.46 -1.981 -0.9991 1604125 ChemDiv3_015616 OC(c1ccccc1)c2ccc3n4CCNC5CCCc(c54)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F19 compound treatment 0.318 0.00319 0.1 0.322 0.00888 0.32 0.2991 0.8843 3041281 ChemDiv3_015617 COC(=O)Cc1c(C)[nH]c2ncnn2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F20 compound treatment 0.219 -0.0958 -3.0 0.233 -0.0801 -2.92 -4.1845 -0.9999 3125132 ChemDiv3_015618 CCN(CC)CCNC1=NCCn2c1cc3cc(OC)ccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F21 compound treatment 0.301 -0.0138 -0.43 0.306 -0.00712 -0.26 -0.4893 -0.9701 3041283 ChemDiv3_015619 O=S(=O)(N1CCC(CC1)N2CCCCC2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F22 compound treatment 0.31 -0.00481 -0.15 0.314 8.75E-4 0.03 -0.084 -0.5456 3125133 ChemDiv3_015620 OC1C(Cc2ccccc2)N3CCC1c4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F23 mock treatment 0.319 0.00419 0.13 0.317 0.00388 0.14 0.1925 0.9993 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 F24 positive control 0.019 -0.296 -9.26 0.019 -0.294 -10.71 -14.1227 -0.9974 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G01 compound treatment 0.311 -0.00381 -0.12 0.306 -0.00712 -0.26 -0.2679 -0.938 3125134 ChemDiv3_015621 O=C(CCN1C(=O)c2ccccc2Sc3ncccc13)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G02 compound treatment 0.282 -0.0328 -1.03 0.289 -0.0241 -0.88 -1.3477 -0.997 3041285 ChemDiv3_015622 CCOC(=O)Cn1c(cc2ccccc12)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G03 compound treatment 0.309 -0.00581 -0.18 0.311 -0.00212 -0.08 -0.1834 -0.9274 3125135 ChemDiv3_015623 Cc1nn(CCCC(=O)NCCc2ccccc2)c(=O)c3nccn13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G04 compound treatment 0.306 -0.00881 -0.28 0.303 -0.0101 -0.37 -0.4558 -0.9898 3041287 ChemDiv3_015624 O=S(=O)(N1CCOCC1)c2ccc(Nc3nc4ccccc4n5nnnc35)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G05 compound treatment 0.273 -0.0418 -1.31 0.239 -0.0741 -2.7 -2.8343 -0.9448 3125136 ChemDiv3_015625 COc1ccccc1NC(=O)Nc2nnc(s2)N3CC(C)CC(C)C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G06 compound treatment 0.288 -0.0268 -0.84 0.281 -0.0321 -1.17 -1.4208 -0.9868 3125249 ChemDiv3_015626 CCc1ccccc1NC(=O)C2CCCN(C2)c3nnc(s3)n4cccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G07 compound treatment 0.299 -0.0158 -0.5 0.322 0.00888 0.32 -0.1216 -0.2057 3041344 ChemDiv3_015627 COC(=O)c1cc2sccc2n1C(C)C(=O)N3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G08 compound treatment 0.285 -0.0298 -0.93 0.29 -0.0231 -0.84 -1.2555 -0.9987 3041346 ChemDiv3_015628 Cc1cc(NC(=O)c2ccc3nc(sc3c2)N4CCOCC4)ccc1Br 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G09 compound treatment 0.27 -0.0448 -1.4 0.275 -0.0381 -1.39 -1.9738 -1.0 3041347 ChemDiv3_015629 C(NCc1c[nH]nc1c2ccccc2)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G10 compound treatment 0.312 -0.00281 -0.09 0.312 -0.00112 -0.04 -0.0912 -0.9394 3041349 ChemDiv3_015630 O=C(CCCN1C(=O)CSc2ncccc12)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G11 compound treatment 0.275 -0.0398 -1.25 0.27 -0.0431 -1.57 -1.9919 -0.9935 3041351 ChemDiv3_015631 CCc1ccc(NC(=O)N2CCc3cc(ccc23)S(=O)(=O)N4CCC(C)CC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G12 compound treatment 0.316 0.00119 0.04 0.309 -0.00412 -0.15 -0.0799 -0.5165 3041352 ChemDiv3_015632 CN(C(=O)Cn1c(SCc2ccccc2F)nc3ccncc13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G13 compound treatment 0.27 -0.0448 -1.4 0.28 -0.0331 -1.21 -1.8451 -0.9972 3125250 ChemDiv3_015633 CCOc1ccccc1CNC(=O)c2ccc3SCCN(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G14 compound treatment 0.311 -0.00381 -0.12 0.309 -0.00412 -0.15 -0.1906 -0.9935 3125251 ChemDiv3_015634 COc1cccc(Cn2c(SCc3ccc(cc3)C(=O)NCc4ccccn4)nc5ccncc25)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G15 compound treatment 0.319 0.00419 0.13 0.311 -0.00212 -0.08 0.038 0.2496 3041354 ChemDiv3_015635 COC(=O)c1cnc2sc3ccccc3n2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G16 compound treatment 0.306 -0.00881 -0.28 0.304 -0.00912 -0.33 -0.4301 -0.9957 3041355 ChemDiv3_015636 Cc1cc(=O)n2nc(sc2n1)N3CCCC3C(=O)Nc4cccc(F)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G17 compound treatment 0.309 -0.00581 -0.18 0.308 -0.00512 -0.19 -0.2607 -0.9999 3125252 ChemDiv3_015637 OC(=O)c1ccc(Cn2c(SCc3ccccc3F)nc4ccncc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G18 compound treatment 0.312 -0.00281 -0.09 0.309 -0.00412 -0.15 -0.1685 -0.9676 3125253 ChemDiv3_015638 Cc1n(Cc2ccc(Cl)cc2)c(C)c3c(=O)n(CC(=O)N4CCc5ccccc45)ncc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G19 compound treatment 0.316 0.00119 0.04 0.311 -0.00212 -0.08 -0.0284 -0.331 3041357 ChemDiv3_015639 CC1(C)Oc2ccc(OCC(=O)O)cc2C=C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G20 compound treatment 0.301 -0.0138 -0.43 0.309 -0.00412 -0.15 -0.412 -0.8999 3125254 ChemDiv3_015640 Cc1nc2nc(CNC(=O)OC(C)(C)C)nn2c(C)c1CCC(=O)Nc3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G21 compound treatment 0.274 -0.0408 -1.28 0.264 -0.0491 -1.79 -2.1685 -0.9864 3041359 ChemDiv3_015641 CCOC(=O)c1cc(C)n(c1C)c2ccc(C)c(C)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G22 compound treatment 0.262 -0.0528 -1.65 0.244 -0.0691 -2.52 -2.9491 -0.9792 3041361 ChemDiv3_015642 CCN(Cc1ccccc1)C(=O)c2cc3CSc4cc(Cl)ccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G23 mock treatment 0.313 -0.00181 -0.06 0.31 -0.00312 -0.11 -0.1206 -0.9484 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 G24 positive control 0.015 -0.3 -9.39 0.017 -0.296 -10.78 -14.2628 -0.9976 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H01 compound treatment 0.336 0.0212 0.66 0.289 -0.0241 -0.88 -0.152 -0.1381 3125255 ChemDiv3_015643 COc1cccc(c1)N(Cc2ccc(C)cc2)C3=NC4CS(=O)(=O)CC4S3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H02 compound treatment 0.305 -0.00981 -0.31 0.308 -0.00512 -0.19 -0.3492 -0.9714 3125256 ChemDiv3_015644 COc1ccc(NC(=O)N2CCc3cc(OC)c(OC)cc3C2c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H03 compound treatment 0.271 -0.0438 -1.37 0.277 -0.0361 -1.32 -1.9002 -0.9998 3041363 ChemDiv3_015645 CCN1Cc2cccc(CNc3ccc(CC)cc3)c2C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H04 compound treatment 0.299 -0.0158 -0.5 0.302 -0.0111 -0.41 -0.6366 -0.995 3125257 ChemDiv3_015646 O=C(CCC1CCCC1)Nc2noc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H05 compound treatment 0.315 1.88E-4 0.01 0.309 -0.00412 -0.15 -0.1021 -0.6789 3041365 ChemDiv3_015647 CCc1ccccc1N2CC(CC2=O)c3nc4ccccc4[nH]3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H06 compound treatment 0.316 0.00119 0.04 0.31 -0.00312 -0.11 -0.0542 -0.4525 3125258 ChemDiv3_015648 CC(C)c1ccc(CN(C2CCS(=O)(=O)C2)C(=O)c3nc(ncc3Cl)S(=O)(=O)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H07 compound treatment 0.265 -0.0498 -1.56 0.271 -0.0421 -1.53 -2.1875 -1.0 3041367 ChemDiv3_015649 CSc1nc2ccccc2n1Cc3ccc(cc3)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H08 compound treatment 0.303 -0.0118 -0.37 0.292 -0.0211 -0.77 -0.8055 -0.9437 3125259 ChemDiv3_015650 CCCSc1ncc(Cl)c(n1)C(=O)Nc2nc(C)c(s2)C(=O)OCC(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H09 compound treatment 0.313 -0.00181 -0.06 0.302 -0.0111 -0.41 -0.3266 -0.7984 3041369 ChemDiv3_015651 CCCCn1c(COC)nc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H10 compound treatment 0.312 -0.00281 -0.09 0.307 -0.00612 -0.22 -0.22 -0.9174 3125260 ChemDiv3_015652 Cc1nnc(SCc2nc(no2)c3ccc(Cl)cc3)n1c4ccc(C)c(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H11 compound treatment 0.291 -0.0238 -0.75 0.292 -0.0211 -0.77 -1.0712 -0.9999 3041371 ChemDiv3_015653 Clc1ccc(cc1)C(=O)Cn2cnc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H12 compound treatment 0.33 0.0152 0.48 0.316 0.00288 0.1 0.4103 0.8426 3041410 ChemDiv3_015654 CNC(=O)CCc1nc(no1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H13 compound treatment 0.294 -0.0208 -0.65 0.277 -0.0361 -1.32 -1.3909 -0.9475 3041411 ChemDiv3_015655 Clc1ccc(cc1)c2ncnc3c(C#N)c4ccccn4c23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H14 compound treatment 0.32 0.00519 0.16 0.32 0.00688 0.25 0.2919 0.9781 3041413 ChemDiv3_015656 CC(=O)NCCc1nc2cc(NC(=O)C)ccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H15 compound treatment 0.331 0.0162 0.51 0.313 -1.25E-4 0.0 0.3552 0.7007 3041414 ChemDiv3_015657 CCCNC(=O)Nc1[nH]c(C)c(C(=O)OCC)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H16 compound treatment 0.334 0.0192 0.6 0.307 -0.00612 -0.22 0.2672 0.4168 3041416 ChemDiv3_015658 O=c1oc2ccccc2n1Cc3nnc(o3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H17 compound treatment 0.321 0.00619 0.19 0.302 -0.0111 -0.41 -0.1494 -0.3328 3041417 ChemDiv3_015659 CCCCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)c3cccc(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H18 compound treatment 0.275 -0.0398 -1.25 0.282 -0.0311 -1.13 -1.6829 -0.9989 3041419 ChemDiv3_015660 COc1ccc2n3CCN=C4N(C)CCc(c43)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H19 compound treatment 0.226 -0.0888 -2.78 0.226 -0.0871 -3.17 -4.2097 -0.9978 3041420 ChemDiv3_015661 O=C(Nc1ccc2n3CCN(Cc3nc2c1)c4ccccc4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H20 compound treatment 0.292 -0.0228 -0.71 0.301 -0.0121 -0.44 -0.8173 -0.9732 3041422 ChemDiv3_015662 COc1ccc2n3CCN4CCN=C4c3cc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H21 compound treatment 0.283 -0.0318 -1.0 0.293 -0.0201 -0.73 -1.2226 -0.9886 3125261 ChemDiv3_015663 Cc1[nH]c2ccc(CNC(=O)Nc3ccc(F)cc3F)cc2c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H22 compound treatment 0.276 -0.0388 -1.22 0.284 -0.0291 -1.06 -1.6093 -0.9977 3125262 ChemDiv3_015664 Clc1ccccc1OCC(=O)N(C2CN3CCC2CC3)c4ccccc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H23 mock treatment 0.314 -8.12E-4 -0.03 0.319 0.00588 0.21 0.1333 0.6186 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 H24 positive control 0.016 -0.299 -9.36 0.017 -0.296 -10.78 -14.2406 -0.9975 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I01 compound treatment 0.296 -0.0188 -0.59 0.296 -0.0171 -0.62 -0.8575 -0.9996 3041425 ChemDiv3_015665 COC(=O)c1cc2sccc2n1CC(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I02 compound treatment 0.294 -0.0208 -0.65 0.328 0.0149 0.54 -0.0778 -0.0919 3125263 ChemDiv3_015666 COc1ccc(cc1)c2noc(n2)N(C)CC(=O)N3CCN(CC3)c4ccccc4OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I03 compound treatment 0.315 1.88E-4 0.01 0.316 0.00288 0.1 0.0782 0.7456 3041427 ChemDiv3_015667 Cc1nn(CCCC(=O)NC2CCCC2)c(=O)c3nccn13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I04 compound treatment 0.25 -0.0648 -2.03 0.243 -0.0701 -2.55 -3.2406 -0.9935 3125264 ChemDiv3_015668 C(CC1=CCCCC1)Nc2nc3ccccc3n4nnnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I05 compound treatment 0.302 -0.0128 -0.4 0.301 -0.0121 -0.44 -0.5959 -0.9989 3125265 ChemDiv3_015669 COc1ccccc1NC(=O)Nc2nnc(s2)N3CCCCC3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I06 compound treatment 0.342 0.0272 0.85 0.299 -0.0141 -0.51 0.2383 0.2396 3041429 ChemDiv3_015670 O=C(NCCc1ccccc1)C2CCCN(C2)c3nnc(s3)n4cccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I07 compound treatment 0.278 -0.0368 -1.15 0.275 -0.0381 -1.39 -1.7967 -0.9957 3125266 ChemDiv3_015671 COC(=O)c1cc2sccc2n1C(C)C(=O)Nc3ccccc3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I08 compound treatment 0.31 -0.00481 -0.15 0.31 -0.00312 -0.11 -0.187 -0.9904 3041432 ChemDiv3_015672 O=C(N1CCCC1)c2ccc3nc(sc3c2)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I09 compound treatment 0.252 -0.0628 -1.97 0.253 -0.0601 -2.19 -2.9388 -0.9986 3125267 ChemDiv3_015673 Fc1cccc(CNCc2c[nH]nc2c3ccc(Br)cc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I10 compound treatment 0.315 1.88E-4 0.01 0.304 -0.00912 -0.33 -0.2308 -0.6945 3041434 ChemDiv3_015674 O=C(CCCN1C(=O)CSc2ncccc12)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I11 compound treatment 0.27 -0.0448 -1.4 0.268 -0.0451 -1.64 -2.1541 -0.9969 3125268 ChemDiv3_015675 COc1ccccc1c2n[nH]cc2CNCc3ccccc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I12 compound treatment 0.31 -0.00481 -0.15 0.29 -0.0231 -0.84 -0.702 -0.8206 3125269 ChemDiv3_015676 CCC1CCCCN1C(=O)Cn2c(SCc3cccc(Cl)c3)nc4ccncc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I13 compound treatment 0.314 -8.12E-4 -0.03 0.309 -0.00412 -0.15 -0.1242 -0.8153 3041471 ChemDiv3_015677 COc1ccc(cc1)c2cn3nc(sc3n2)N4CCC(CC4)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I14 compound treatment 0.292 -0.0228 -0.71 0.297 -0.0161 -0.59 -0.9203 -0.9953 3041473 ChemDiv3_015678 CN(Cc1ccccc1)C(=O)c2ccc(CSc3nc4ccncc4n3Cc5ccccc5)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I15 compound treatment 0.285 -0.0298 -0.93 0.271 -0.0421 -1.53 -1.7447 -0.9717 3041474 ChemDiv3_015679 Cn1c(SCc2ccc(F)cc2)nc3ccc(cc13)C(=O)N4CCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I16 compound treatment 0.306 -0.00881 -0.28 0.3 -0.0131 -0.48 -0.5331 -0.9659 3041475 ChemDiv3_015680 COc1ccccc1CNC(=O)C2CCCN2c3nn4c(=O)cc(C)nc4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I17 compound treatment 0.336 0.0212 0.66 0.315 0.00188 0.07 0.5174 0.7758 3041477 ChemDiv3_015681 CC1=C(c2ccc(C)cc2)S(=O)(=O)N(CC(=O)N3CCN(CC3)c4ccccn4)C1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I18 compound treatment 0.317 0.00219 0.07 0.292 -0.0211 -0.77 -0.4955 -0.6416 3125270 ChemDiv3_015682 Cc1n(Cc2ccc(Cl)cc2)c(C)c3c(=O)n(CC(=O)NC4CCCc5ccccc45)ncc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I19 compound treatment 0.291 -0.0238 -0.75 0.317 0.00388 0.14 -0.4275 -0.5633 3041478 ChemDiv3_015683 CCOC(=O)C1=CNc2ccccc2S1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I20 compound treatment 0.311 -0.00381 -0.12 0.31 -0.00312 -0.11 -0.1649 -0.9997 3041480 ChemDiv3_015684 COc1ccc(OC)c(CNC(=O)CN2Cc3ccccc3C2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I21 compound treatment 0.274 -0.0408 -1.28 0.281 -0.0321 -1.17 -1.7308 -0.999 3125271 ChemDiv3_015685 COC(=O)c1ccc(c2ccco2)n1CC(=O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I22 compound treatment 0.278 -0.0368 -1.15 0.284 -0.0291 -1.06 -1.565 -0.9991 3125272 ChemDiv3_015686 CC1CCCCN1CCCNC(=O)c2cc3CSc4cc(Cl)ccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I23 mock treatment 0.316 0.00119 0.04 0.313 -1.25E-4 0.0 0.0231 0.616 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 I24 positive control 0.026 -0.289 -9.04 0.019 -0.294 -10.71 -13.9677 -0.9965 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J01 compound treatment 0.316 0.00119 0.04 0.316 0.00288 0.1 0.1003 0.903 3041482 ChemDiv3_015687 Cc1cccc(NC(=O)CN(C2=NC3CS(=O)(=O)CC3S2)c4ccccc4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J02 compound treatment 0.311 -0.00381 -0.12 0.309 -0.00412 -0.15 -0.1906 -0.9935 3125273 ChemDiv3_015688 O=C(NCCSc1nnnn1c2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J03 compound treatment 0.274 -0.0408 -1.28 0.273 -0.0401 -1.46 -1.9368 -0.9978 3041484 ChemDiv3_015689 CCN1Cc2cccc(CNc3cc(C)cc(C)c3)c2C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J04 compound treatment 0.312 -0.00281 -0.09 0.315 0.00188 0.07 -0.014 -0.1256 3125274 ChemDiv3_015690 O=C(CC1CCCC1)Nc2noc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J05 compound treatment 0.314 -8.12E-4 -0.03 0.317 0.00388 0.14 0.0818 0.5704 1201997 ChemDiv3_015691 O=C(NCCc1nc2ccccc2[nH]1)C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J06 compound treatment 0.308 -0.00681 -0.21 0.302 -0.0111 -0.41 -0.4373 -0.9551 3125275 ChemDiv3_015692 CSc1ncc(Cl)c(n1)C(=O)Nc2cc(C)ccc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J07 compound treatment 0.271 -0.0438 -1.37 0.255 -0.0581 -2.12 -2.4666 -0.978 3125516 ChemDiv3_015693 COc1ccc(Cc2nc3ccccc3n2Cc4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J08 compound treatment 0.311 -0.00381 -0.12 0.322 0.00888 0.32 0.1441 0.4182 3041488 ChemDiv3_015694 CCc1c(C)nc(SCC(=O)N2CCN(CC2)c3ccccc3)[nH]c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J09 compound treatment 0.283 -0.0318 -1.0 0.288 -0.0251 -0.91 -1.3513 -0.9991 3125388 ChemDiv3_015695 CCC(C)Cn1c(Cc2ccc(OC)cc2)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J10 compound treatment 0.323 0.00819 0.26 0.309 -0.00412 -0.15 0.0751 0.2527 3125389 ChemDiv3_015696 COc1ccc(cc1)c2noc(CSc3nnc(C)n3c4ccc(Cl)cc4)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J11 compound treatment 0.308 -0.00681 -0.21 0.311 -0.00212 -0.08 -0.2056 -0.9058 1473846 ChemDiv3_015697 Cn1c(nc2ccccc12)C(O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J12 compound treatment 0.326 0.0112 0.35 0.325 0.0119 0.43 0.5535 0.9945 3125390 ChemDiv3_015698 CC(C)NC(=O)CCc1nc(no1)c2ccc(cc2)C(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J13 compound treatment 0.262 -0.0528 -1.65 0.263 -0.0501 -1.83 -2.4599 -0.9988 3041491 ChemDiv3_015699 Cc1cccc(NC(=O)Cc2coc3ccc(C)cc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J14 compound treatment 0.323 0.00819 0.26 0.318 0.00488 0.18 0.3068 0.9839 3125391 ChemDiv3_015700 CC(=O)Nc1ccc2n(C)c(CN3CCCC3)nc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J15 compound treatment 0.281 -0.0338 -1.06 0.267 -0.0461 -1.68 -1.9363 -0.9753 3041494 ChemDiv3_015701 COC(=O)CCc1sc(NC2CCCCC2)nc1c3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J16 compound treatment 0.303 -0.0118 -0.37 0.307 -0.00612 -0.22 -0.4193 -0.9707 3125392 ChemDiv3_015702 Clc1ccccc1OCc2nnc(o2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J17 compound treatment 0.317 0.00219 0.07 0.316 0.00288 0.1 0.1225 0.9789 3041506 ChemDiv3_015703 CCOC(=O)c1c[nH]c2nc(NCc3ccc(Cl)cc3)nn2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J18 compound treatment 0.255 -0.0598 -1.87 0.262 -0.0511 -1.86 -2.6407 -1.0 3041508 ChemDiv3_015704 COc1ccc2n3CCN(C4CCCCC4)C5=NCCc(c53)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J19 compound treatment 0.223 -0.0918 -2.87 0.173 -0.14 -5.1 -5.6407 -0.9632 3041510 ChemDiv3_015705 Cc1cccc(OCC(=O)Nc2ccc3n4CCN(Cc4nc3c2)c5ccccc5)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J20 compound treatment 0.302 -0.0128 -0.4 0.315 0.00188 0.07 -0.2354 -0.5785 1371853 ChemDiv3_015706 CN1CCN(CCOc2ccccc2OCc3cc(C)on3)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J21 compound treatment 0.313 -0.00181 -0.06 0.317 0.00388 0.14 0.0596 0.3921 3041755 ChemDiv3_015707 Cc1ccc(NC(=O)N2CCN(CC2)c3cnccn3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J22 compound treatment 0.303 -0.0118 -0.37 0.308 -0.00512 -0.19 -0.3935 -0.9498 3041758 ChemDiv3_015708 COc1ccc(CC2CC3CCN2CC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J23 mock treatment 0.319 0.00419 0.13 0.317 0.00388 0.14 0.1925 0.9993 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 J24 positive control 0.016 -0.299 -9.36 0.019 -0.294 -10.71 -14.1891 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K01 compound treatment 0.317 0.00219 0.07 0.311 -0.00212 -0.08 -0.0063 -0.0607 3125393 ChemDiv3_015709 COc1ccc(CNC(=O)c2c[nH]nc2c3ccc(OC)cc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K02 compound treatment 0.257 -0.0578 -1.81 0.254 -0.0591 -2.15 -2.8024 -0.9963 3042079 ChemDiv3_015710 Fc1ccc(NC(=O)c2cc3CSc4ccccc4-c3s2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K03 compound treatment 0.309 -0.00581 -0.18 0.312 -0.00112 -0.04 -0.1577 -0.8451 3125394 ChemDiv3_015711 COC(=O)c1c(NC(=O)C)c2c(C)c(C)sc2n1Cc3nc(oc3C)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K04 compound treatment 0.305 -0.00981 -0.31 0.295 -0.0181 -0.66 -0.6839 -0.9395 3042084 ChemDiv3_015712 O=C(NCc1ccccc1)C2CCN(CC2)c3nnc(s3)n4cccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K05 compound treatment 0.295 -0.0198 -0.62 0.294 -0.0191 -0.7 -0.9311 -0.9983 3125395 ChemDiv3_015713 CC1CCCCN1c2nnc(NC(=O)Nc3ccccc3C(F)(F)F)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K06 compound treatment 0.263 -0.0518 -1.62 0.262 -0.0511 -1.86 -2.4635 -0.9977 3125396 ChemDiv3_015714 O=C(NC1CCCc2ccccc12)C3CCCN(C3)c4nnc(s4)n5cccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K07 compound treatment 0.281 -0.0338 -1.06 0.291 -0.0221 -0.81 -1.3183 -0.9909 3042095 ChemDiv3_015715 CCOC(=O)C1=C(C)NC(CS1)C(=O)NCc2cccc(OC)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K08 compound treatment 0.316 0.00119 0.04 0.312 -0.00112 -0.04 -0.0027 -0.0483 3125397 ChemDiv3_015716 CC1CCN(CC1)C(=O)CN2C(=O)CSc3ncccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K09 compound treatment 0.243 -0.0718 -2.25 0.241 -0.0721 -2.63 -3.4471 -0.997 3125398 ChemDiv3_015717 Cc1ccc(C)c(NCc2c[nH]nc2c3ccc(Br)cc3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K10 compound treatment 0.309 -0.00581 -0.18 0.306 -0.00712 -0.26 -0.3121 -0.985 3042162 ChemDiv3_015718 O=C(CCCN1C(=O)CSc2ncccc12)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K11 compound treatment 0.278 -0.0368 -1.15 0.27 -0.0431 -1.57 -1.9254 -0.9884 3125399 ChemDiv3_015719 CC1CCN(CC1)S(=O)(=O)c2ccc3n(CC(=O)NCc4ccccc4)ccc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K12 compound treatment 0.31 -0.00481 -0.15 0.31 -0.00312 -0.11 -0.187 -0.9904 3042169 ChemDiv3_015720 Cc1oc(nc1CSc2nc3ccncc3[nH]2)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K13 compound treatment 0.319 0.00419 0.13 0.294 -0.0191 -0.7 -0.3997 -0.564 3125400 ChemDiv3_015721 Cc1oc(nc1COc2ccccc2)c3ccc(cc3)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K14 compound treatment 0.303 -0.0118 -0.37 0.293 -0.0201 -0.73 -0.7797 -0.9499 3125401 ChemDiv3_015722 CC(C)CCNC(=O)c1ccc(CSc2nc3ccncc3n2Cc4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K15 compound treatment 0.314 -8.12E-4 -0.03 0.322 0.00888 0.32 0.2105 0.6494 3042177 ChemDiv3_015723 Oc1ccc2nc(sc2c1)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K16 compound treatment 0.315 1.88E-4 0.01 0.313 -1.25E-4 0.0 9.0E-4 0.1256 3125402 ChemDiv3_015724 CC(Nc1nn2c(=O)cc(C)nc2s1)C(=O)NCCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K17 compound treatment 0.31 -0.00481 -0.15 0.306 -0.00712 -0.26 -0.29 -0.9666 3042182 ChemDiv3_015725 CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)NC1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K18 compound treatment 0.253 -0.0618 -1.94 0.236 -0.0771 -2.81 -3.3544 -0.9835 3125403 ChemDiv3_015726 Cc1ccc(cc1)C2C(NC(=O)c3ccccc3)C(=O)N2c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K19 compound treatment 0.317 0.00219 0.07 0.318 0.00488 0.18 0.174 0.9143 3042246 ChemDiv3_015727 CC(C)NC(=O)CN1C(=O)c2cccnc2Oc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K20 compound treatment 0.25 -0.0648 -2.03 0.222 -0.0911 -3.32 -3.7813 -0.9722 3125404 ChemDiv3_015728 O=C(NCC1(CCCC1)c2ccccc2)c3cc4CS(=O)(=O)c5ccccc5-c4s3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K21 compound treatment 0.3 -0.0148 -0.46 0.292 -0.0211 -0.77 -0.8719 -0.9707 3042251 ChemDiv3_015729 CCOc1ccccc1CNC(=O)Cn2c(C)c3cnn(c4ccccc4)c(=O)c3c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K22 compound treatment 0.32 0.00519 0.16 0.312 -0.00112 -0.04 0.0859 0.5127 3125405 ChemDiv3_015730 CC1CCCCN1C(=O)CCS(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K23 mock treatment 0.319 0.00419 0.13 0.314 8.75E-4 0.03 0.1152 0.8541 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 K24 positive control 0.016 -0.299 -9.36 0.019 -0.294 -10.71 -14.1891 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L01 compound treatment 0.286 -0.0288 -0.9 0.284 -0.0291 -1.06 -1.3878 -0.9968 3042257 ChemDiv3_015731 CCc1ccc(NC(=O)CN(C2=NC3CS(=O)(=O)CC3S2)c4ccc(CC)cc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L02 compound treatment 0.31 -0.00481 -0.15 0.305 -0.00812 -0.3 -0.3158 -0.951 1915809 ChemDiv3_015732 CC(=O)NCCSc1nnnn1c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L03 compound treatment 0.3 -0.0148 -0.46 0.301 -0.0121 -0.44 -0.6402 -0.9997 3125406 ChemDiv3_015733 Cc1nn(C)c2nc(C)c(CCC(=O)NCCCc3ccccc3)c(C)c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L04 compound treatment 0.3 -0.0148 -0.46 0.3 -0.0131 -0.48 -0.6659 -0.9999 3042262 ChemDiv3_015734 CCCCC(=O)Nc1noc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L05 compound treatment 0.31 -0.00481 -0.15 0.308 -0.00512 -0.19 -0.2385 -0.9944 3125407 ChemDiv3_015735 Cn1c(CCCNC(=O)C2CCCCC2)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L06 compound treatment 0.294 -0.0208 -0.65 0.296 -0.0171 -0.62 -0.9017 -0.9998 3125408 ChemDiv3_015736 CSc1ncc(Cl)c(n1)C(=O)N2CCN(CC2)c3cccc(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L07 compound treatment 0.309 -0.00581 -0.18 0.311 -0.00212 -0.08 -0.1834 -0.9274 1604251 ChemDiv3_015737 CC(C)Cc1nc2ccccc2n1CC(=O)N(C(C)C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L08 compound treatment 0.299 -0.0158 -0.5 0.298 -0.0151 -0.55 -0.7395 -0.9986 3125409 ChemDiv3_015738 C1Oc2ccccc2OC1c3nnc4sc(nn34)c5ccccn5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L09 compound treatment 0.304 -0.0108 -0.34 0.314 8.75E-4 0.03 -0.2169 -0.6378 3042330 ChemDiv3_015739 CCC(C)Cn1c(CC(C)(C)C)nc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L10 compound treatment 0.309 -0.00581 -0.18 0.308 -0.00512 -0.19 -0.2607 -0.9999 3125410 ChemDiv3_015740 COc1ccc(cc1OC)c2noc(CSc3nnc(CCc4ccccc4)n3C)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L11 compound treatment 0.313 -0.00181 -0.06 0.31 -0.00312 -0.11 -0.1206 -0.9484 3042336 ChemDiv3_015741 O=C(Nc1ccccc1)N2CCC(CC2)n3c(=O)[nH]c4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L12 compound treatment 0.303 -0.0118 -0.37 0.293 -0.0201 -0.73 -0.7797 -0.9499 3125411 ChemDiv3_015742 O=C(CCc1nc(no1)c2ccccc2)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L13 compound treatment 0.281 -0.0338 -1.06 0.287 -0.0261 -0.95 -1.4213 -0.9986 3042339 ChemDiv3_015743 Cc1ccc2occ(CC(=O)Nc3ccc(F)cc3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L14 compound treatment 0.264 -0.0508 -1.59 0.259 -0.0541 -1.97 -2.5186 -0.9944 3125412 ChemDiv3_015744 Oc1ccccc1c2n[nH]c3C(=O)N(CCc4ccccc4)C(c23)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L15 compound treatment 0.312 -0.00281 -0.09 0.315 0.00188 0.07 -0.014 -0.1256 3042343 ChemDiv3_015745 COc1cccc(c1)c2noc(n2)c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L16 compound treatment 0.305 -0.00981 -0.31 0.31 -0.00312 -0.11 -0.2977 -0.9087 3125413 ChemDiv3_015746 Cc1ccccc1OCc2nnc(o2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L17 compound treatment 0.316 0.00119 0.04 0.315 0.00188 0.07 0.0746 0.9592 3041220 ChemDiv3_015747 Cc1[nH]c2nc(NCc3c(F)cccc3Cl)nn2c(=O)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L18 compound treatment 0.255 -0.0598 -1.87 0.24 -0.0731 -2.66 -3.2071 -0.9852 1356992 ChemDiv3_015748 C1CCC(CC1)c2ccc3n4CCCNC5CCCc(c54)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L19 compound treatment 0.265 -0.0498 -1.56 0.259 -0.0541 -1.97 -2.4965 -0.9933 3125414 ChemDiv3_015749 COCCN1CCn2c(C1)nc3cc(NC(=O)C)ccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L20 compound treatment 0.253 -0.0618 -1.94 0.264 -0.0491 -1.79 -2.6335 -0.9992 1724187 ChemDiv3_015750 OC(Cc1ccccc1)(C2CN3CCC2CC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L21 compound treatment 0.3 -0.0148 -0.46 0.284 -0.0291 -1.06 -1.0779 -0.9312 1522123 ChemDiv3_015751 Fc1ccc(cc1)C(N2CCN(CC2)C(=O)NCc3ccccc3)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L22 compound treatment 0.299 -0.0158 -0.5 0.301 -0.0121 -0.44 -0.6623 -0.9984 3041230 ChemDiv3_015752 Oc1ccc(CC2CC3CCN2CC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L23 mock treatment 0.314 -8.12E-4 -0.03 0.307 -0.00612 -0.22 -0.1757 -0.7827 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 L24 positive control 0.018 -0.297 -9.29 0.016 -0.297 -10.82 -14.2221 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M01 compound treatment 0.307 -0.00781 -0.24 0.309 -0.00412 -0.15 -0.2792 -0.9726 3125517 ChemDiv3_015753 COc1ccc(cc1)c2n[nH]cc2C(=O)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M02 compound treatment 0.289 -0.0258 -0.81 0.288 -0.0251 -0.91 -1.2184 -0.9981 3125518 ChemDiv3_015754 CCN1CCCC1CNC(=O)c2cc3CSc4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M03 compound treatment 0.316 0.00119 0.04 0.316 0.00288 0.1 0.1003 0.903 3125519 ChemDiv3_015755 CC1(Cc2ccccc2C(=O)N1Cc3ccco3)C(=O)NC4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M04 compound treatment 0.301 -0.0138 -0.43 0.286 -0.0271 -0.99 -1.0042 -0.9314 3041308 ChemDiv3_015756 CCc1ccc(NC(=O)C2CCN(CC2)c3nnc(s3)n4cccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M05 compound treatment 0.314 -8.12E-4 -0.03 0.313 -1.25E-4 0.0 -0.0212 -0.8206 3125520 ChemDiv3_015757 COc1ccc(CNC(=O)c2ccc3nc(sc3c2)N4CCOCC4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M06 compound treatment 0.304 -0.0108 -0.34 0.307 -0.00612 -0.22 -0.3971 -0.9795 3125521 ChemDiv3_015758 CC(NC(=O)C1CCCN(C1)c2nnc(s2)n3cccc3)c4ccc5OCCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M07 compound treatment 0.317 0.00219 0.07 0.315 0.00188 0.07 0.0967 1.0 3041314 ChemDiv3_015759 CN(CC(=O)N1CCCC1)c2nnc(s2)N3CCCC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M08 compound treatment 0.314 -8.12E-4 -0.03 0.313 -1.25E-4 0.0 -0.0212 -0.8206 3041316 ChemDiv3_015760 O=C(CN1C(=O)CSc2ncccc12)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M09 compound treatment 0.273 -0.0418 -1.31 0.282 -0.0311 -1.13 -1.7272 -0.9974 3125522 ChemDiv3_015761 CC1Cn2c(cc3c(Cl)ccc(O1)c23)C(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M10 compound treatment 0.312 -0.00281 -0.09 0.311 -0.00212 -0.08 -0.117 -0.9979 3125523 ChemDiv3_015762 CC(C)NC(=O)CCCN1C(=O)CSc2ncccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M11 compound treatment 0.255 -0.0598 -1.87 0.276 -0.0371 -1.35 -2.2802 -0.9872 3041393 ChemDiv3_015763 Cc1oc(nc1CN2N=C(CCC2=O)N3CCOc4ccc(Cl)cc34)c5cccc(C)c5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M12 compound treatment 0.316 0.00119 0.04 0.318 0.00488 0.18 0.1518 0.8371 3125524 ChemDiv3_015764 CCC(Sc1nc2ccncc2[nH]1)C(=O)Nc3ccccc3CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M13 compound treatment 0.315 1.88E-4 0.01 0.312 -0.00112 -0.04 -0.0248 -0.5996 3125525 ChemDiv3_015765 Cc1oc(nc1CSc2ccc(Cl)cc2)c3ccc(cc3)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M14 compound treatment 0.314 -8.12E-4 -0.03 0.311 -0.00212 -0.08 -0.0727 -0.8926 3041402 ChemDiv3_015766 CNC(=O)c1ccc(Cn2c(SCc3ccc(C)cc3)nc4ccncc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M15 compound treatment 0.315 1.88E-4 0.01 0.308 -0.00512 -0.19 -0.1278 -0.6845 3125526 ChemDiv3_015767 COc1ccc(cc1)C(=O)Cn2ccnc2C(=O)N3CCN(CC3)c4ccccn4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M16 compound treatment 0.318 0.00319 0.1 0.31 -0.00312 -0.11 -0.0099 -0.0653 3041405 ChemDiv3_015768 CN(CC(=O)NCc1ccccc1)c2nn3c(=O)cc(C)nc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M17 compound treatment 0.308 -0.00681 -0.21 0.301 -0.0121 -0.44 -0.463 -0.9443 3041454 ChemDiv3_015769 COC(=O)Cn1cc2CCc3oc(C(=O)N4CCCC4)c(C)c3-c2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M18 compound treatment 0.315 1.88E-4 0.01 0.313 -1.25E-4 0.0 9.0E-4 0.1256 3125527 ChemDiv3_015770 O=c1[nH]nc(NCc2nc3cccnc3[nH]2)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M19 compound treatment 0.317 0.00219 0.07 0.317 0.00388 0.14 0.1482 0.9449 3041457 ChemDiv3_015771 O=C(CN1C(=O)c2cccnc2Oc3ccccc13)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M20 compound treatment 0.3 -0.0148 -0.46 0.298 -0.0151 -0.55 -0.7174 -0.9964 3125528 ChemDiv3_015772 CCCN1CCN(CCCNC(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M21 compound treatment 0.313 -0.00181 -0.06 0.314 8.75E-4 0.03 -0.0176 -0.2705 1066700 ChemDiv3_015773 CCOC(=O)c1cc2ccccc2n1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M22 compound treatment 0.312 -0.00281 -0.09 0.313 -1.25E-4 0.0 -0.0655 -0.7427 3125529 ChemDiv3_015774 Cn1c(=O)c(=O)n(C)c2cc(ccc12)S(=O)(=O)CCC(=O)N3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M23 mock treatment 0.314 -8.12E-4 -0.03 0.314 8.75E-4 0.03 0.0045 0.1113 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 M24 positive control 0.016 -0.299 -9.36 0.021 -0.292 -10.64 -14.1376 -0.998 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N01 compound treatment 0.3 -0.0148 -0.46 0.298 -0.0151 -0.55 -0.7174 -0.9964 3041466 ChemDiv3_015775 CCCN(CCC)C(=O)Cc1c(C)nc2c(c(C)nn2c1C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N02 compound treatment 0.298 -0.0168 -0.53 0.296 -0.0171 -0.62 -0.8132 -0.9965 3125530 ChemDiv3_015776 CC(C)(C)C(=O)NCCSc1nnnn1c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N03 compound treatment 0.293 -0.0218 -0.68 0.292 -0.0211 -0.77 -1.0269 -0.9982 3042709 ChemDiv3_015777 O=c1n(CCCN2CCCC2)cnc3c4ccccc4[nH]c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N04 compound treatment 0.305 -0.00981 -0.31 0.297 -0.0161 -0.59 -0.6324 -0.9544 3042710 ChemDiv3_015778 O=S(=O)(Cc1ccccc1)Nc2noc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N05 compound treatment 0.304 -0.0108 -0.34 0.296 -0.0171 -0.62 -0.6803 -0.9588 3042711 ChemDiv3_015779 Fc1ccc(cc1)N2CC(CC2=O)c3nc4ccccc4[nH]3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N06 compound treatment 0.292 -0.0228 -0.71 0.294 -0.0191 -0.7 -0.9975 -0.9999 3042712 ChemDiv3_015780 CCSc1ncc(Cl)c(n1)C(=O)Nc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N07 compound treatment 0.309 -0.00581 -0.18 0.301 -0.0121 -0.44 -0.4409 -0.9232 3042713 ChemDiv3_015781 CCc1nc2ccccc2n1CCCOc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N08 compound treatment 0.285 -0.0298 -0.93 0.286 -0.0271 -0.99 -1.3585 -0.9996 3042714 ChemDiv3_015782 C(c1nn2c(Cn3cnc4ccccc34)nnc2s1)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N09 compound treatment 0.294 -0.0208 -0.65 0.306 -0.00712 -0.26 -0.6443 -0.9185 3042715 ChemDiv3_015783 CC(C)CCn1c(CC(C)(C)C)nc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N10 compound treatment 0.301 -0.0138 -0.43 0.295 -0.0181 -0.66 -0.7725 -0.979 3125531 ChemDiv3_015784 CCOc1ccc(cc1)C2SCC(=O)Nc3c2c(O)nn3C4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N11 compound treatment 0.282 -0.0328 -1.03 0.29 -0.0231 -0.84 -1.3219 -0.9951 1065280 ChemDiv3_015785 Oc1ccc(CN2CCCCC2)c3cccnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N12 compound treatment 0.296 -0.0188 -0.59 0.296 -0.0171 -0.62 -0.8575 -0.9996 3042716 ChemDiv3_015786 CC(C)NC(=O)CCc1nc(no1)c2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N13 compound treatment 0.289 -0.0258 -0.81 0.285 -0.0281 -1.02 -1.2957 -0.9931 3125532 ChemDiv3_015787 CCc1ccc2occ(CC(=O)Nc3ccc(Cl)cc3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N14 compound treatment 0.309 -0.00581 -0.18 0.31 -0.00312 -0.11 -0.2092 -0.9744 3125533 ChemDiv3_015788 CSc1ncc(Cl)c(n1)C(=O)N(Cc2ccccc2)c3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N15 compound treatment 0.304 -0.0108 -0.34 0.303 -0.0101 -0.37 -0.5001 -0.9991 3042717 ChemDiv3_015789 COc1nc2c(C)cccc2cc1c3noc(n3)c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N16 compound treatment 0.273 -0.0418 -1.31 0.283 -0.0301 -1.1 -1.7014 -0.9961 3125534 ChemDiv3_015790 C(Oc1ccc2ccccc2c1)c3nnc(o3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N17 compound treatment 0.307 -0.00781 -0.24 0.309 -0.00412 -0.15 -0.2792 -0.9726 3042718 ChemDiv3_015791 Cc1[nH]c2nc(COc3ccccc3)nn2c(=O)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N18 compound treatment 0.264 -0.0508 -1.59 0.259 -0.0541 -1.97 -2.5186 -0.9944 3125535 ChemDiv3_015792 C1Cc2c([nH]c3ccccc23)C4N(NC=C14)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N19 compound treatment 0.306 -0.00881 -0.28 0.307 -0.00612 -0.22 -0.3528 -0.9944 3042719 ChemDiv3_015793 CN(Cc1nc2ccccc2n1C)C(=O)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N20 compound treatment 0.215 -0.0998 -3.13 0.261 -0.0521 -1.9 -3.5521 -0.9714 1201745 ChemDiv3_015794 OC(Cc1ccccc1)(Cc2ccccc2)C3CN4CCC3CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N21 compound treatment 0.292 -0.0228 -0.71 0.291 -0.0221 -0.81 -1.0748 -0.9982 3125536 ChemDiv3_015795 O=C(NCCSc1nnnn1c2ccccc2)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N22 compound treatment 0.292 -0.0228 -0.71 0.297 -0.0161 -0.59 -0.9203 -0.9953 1526524 ChemDiv3_015796 Clc1ccc(OCC(=O)NC2CN3CCC2CC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N23 mock treatment 0.305 -0.00981 -0.31 0.31 -0.00312 -0.11 -0.2977 -0.9087 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 N24 positive control 0.017 -0.298 -9.33 0.021 -0.292 -10.64 -14.1155 -0.9979 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O01 compound treatment 0.304 -0.0108 -0.34 0.303 -0.0101 -0.37 -0.5001 -0.9991 3125537 ChemDiv3_015797 COc1ccc(cc1)c2n[nH]cc2C(=O)NCCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O02 compound treatment 0.223 -0.0918 -2.87 0.235 -0.0781 -2.84 -4.0444 -1.0 3042720 ChemDiv3_015798 C(CNc1nc2ccccc2n3nnnc13)CN4CCc5ccccc5C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O03 compound treatment 0.31 -0.00481 -0.15 0.304 -0.00912 -0.33 -0.3415 -0.936 3125538 ChemDiv3_015799 CCCN1C(=O)c2ccccc2CC1(C)C(=O)NC3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O04 compound treatment 0.285 -0.0298 -0.93 0.283 -0.0301 -1.1 -1.4357 -0.9968 3125539 ChemDiv3_015800 CC(C)CCNC(=O)C1CCN(CC1)c2nnc(s2)n3cccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O05 compound treatment 0.273 -0.0418 -1.31 0.263 -0.0501 -1.83 -2.2164 -0.9867 3042721 ChemDiv3_015801 COC(=O)c1ccc2SCC(=O)N(CC(=O)N3CCOc4ccc(C)cc34)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O06 compound treatment 0.306 -0.00881 -0.28 0.304 -0.00912 -0.33 -0.4301 -0.9957 3125540 ChemDiv3_015802 CNC(=O)C1CCN(CC1)c2nnc(s2)n3c(C)ccc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O07 compound treatment 0.305 -0.00981 -0.31 0.303 -0.0101 -0.37 -0.478 -0.9959 3125541 ChemDiv3_015803 COc1cccc(CNC(=O)c2cnn3c4CCCCCc4cnc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O08 compound treatment 0.312 -0.00281 -0.09 0.31 -0.00312 -0.11 -0.1427 -0.992 3042722 ChemDiv3_015804 CC1CCC(CC1)NC(=O)CN2C(=O)CSc3ncccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O09 compound treatment 0.292 -0.0228 -0.71 0.28 -0.0331 -1.21 -1.358 -0.9687 3123629 ChemDiv3_015805 CC1Cn2c(cc3c(Cl)ccc(O1)c23)C(=O)N4CCc5ccccc5C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O10 compound treatment 0.312 -0.00281 -0.09 0.311 -0.00212 -0.08 -0.117 -0.9979 3042723 ChemDiv3_015806 CCNC(=O)CN1C(=O)CSc2nc(C)cc(C)c12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O11 compound treatment 0.311 -0.00381 -0.12 0.311 -0.00212 -0.08 -0.1391 -0.978 3123503 ChemDiv3_015807 O=C(NCCCN1CCOCC1)c2ccc(CN3C(=O)CCn4nccc34)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O12 compound treatment 0.308 -0.00681 -0.21 0.313 -1.25E-4 0.0 -0.1541 -0.722 3042724 ChemDiv3_015808 CCC(Sc1nc2ccncc2[nH]1)C(=O)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O13 compound treatment 0.314 -8.12E-4 -0.03 0.308 -0.00512 -0.19 -0.1499 -0.7961 3123504 ChemDiv3_015809 Cc1oc(nc1CN2CCCCC2)c3ccc(cc3)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O14 compound treatment 0.309 -0.00581 -0.18 0.307 -0.00612 -0.22 -0.2864 -0.9949 3123505 ChemDiv3_015810 CNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc4ccncc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O15 compound treatment 0.312 -0.00281 -0.09 0.302 -0.0111 -0.41 -0.3487 -0.8412 3042725 ChemDiv3_015811 Cc1ccc(CSc2nc3ccncc3n2Cc4ccc(cc4)C(=O)O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O16 compound treatment 0.309 -0.00581 -0.18 0.31 -0.00312 -0.11 -0.2092 -0.9744 3123506 ChemDiv3_015812 CCN1CCN(CC1)C(=O)C(C)n2c(C)c3cnn(c4ccccc4)c(=O)c3c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O17 compound treatment 0.302 -0.0128 -0.4 0.303 -0.0101 -0.37 -0.5444 -0.9991 3042726 ChemDiv3_015813 Cc1ccccc1Cn2cc(CCCC(=O)O)c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O18 compound treatment 0.306 -0.00881 -0.28 0.302 -0.0111 -0.41 -0.4816 -0.9825 3123507 ChemDiv3_015814 Cc1cc(C)n2nc(CNC(=O)Nc3ccccc3Cl)nc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O19 compound treatment 0.309 -0.00581 -0.18 0.303 -0.0101 -0.37 -0.3894 -0.9471 3042727 ChemDiv3_015815 Cc1nn(CC(=O)O)c(=O)c2cccn12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O20 compound treatment 0.22 -0.0948 -2.97 0.213 -0.1 -3.65 -4.6772 -0.9948 3123508 ChemDiv3_015816 Cc1ccccc1NC(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O21 compound treatment 0.311 -0.00381 -0.12 0.312 -0.00112 -0.04 -0.1134 -0.8983 3123509 ChemDiv3_015817 CC1CN(C(=O)N2CCC(CC2)C(=O)O)c3cc(C)ccc3O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O22 compound treatment 0.308 -0.00681 -0.21 0.309 -0.00412 -0.15 -0.257 -0.9853 3042728 ChemDiv3_015818 CN(C(=O)CCS(=O)(=O)c1ccc2n(C)c(=O)c(=O)n(C)c2c1)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O23 mock treatment 0.31 -0.00481 -0.15 0.309 -0.00412 -0.15 -0.2128 -1.0 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 O24 positive control 0.018 -0.297 -9.29 0.021 -0.292 -10.64 -14.0933 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P01 compound treatment 0.301 -0.0138 -0.43 0.305 -0.00812 -0.3 -0.515 -0.9828 3123510 ChemDiv3_015819 Cc1nc2cc(nn2c(C)c1CC(=O)N3CCCC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P02 compound treatment 0.299 -0.0158 -0.5 0.295 -0.0181 -0.66 -0.8168 -0.99 3123511 ChemDiv3_015820 COc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)N3CCc4cc(OC)c(OC)cc4C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P03 compound treatment 0.288 -0.0268 -0.84 0.282 -0.0311 -1.13 -1.3951 -0.9891 3042729 ChemDiv3_015821 CCCN(CCC)CCn1cnc2c3ccccc3[nH]c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P04 compound treatment 0.303 -0.0118 -0.37 0.296 -0.0171 -0.62 -0.7025 -0.9689 3123512 ChemDiv3_015822 O=C1CCCN1c2ccc(cc2)S(=O)(=O)Nc3noc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P05 compound treatment 0.308 -0.00681 -0.21 0.312 -0.00112 -0.04 -0.1798 -0.8278 3042730 ChemDiv3_015823 CCCCn1c(nc2ccccc12)C3CN(C(=O)C3)c4ccccc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P06 compound treatment 0.3 -0.0148 -0.46 0.307 -0.00612 -0.22 -0.4857 -0.9437 3123513 ChemDiv3_015824 CCSc1ncc(Cl)c(n1)C(=O)NCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P07 compound treatment 0.307 -0.00781 -0.24 0.304 -0.00912 -0.33 -0.4079 -0.9887 3042731 ChemDiv3_015825 CC(C)c1nc2ccccc2n1CCCOc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P08 compound treatment 0.297 -0.0178 -0.56 0.296 -0.0171 -0.62 -0.8353 -0.9985 3123514 ChemDiv3_015826 COc1ccc(Cc2nn3c(nnc3s2)c4ccccc4Br)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P09 compound treatment 0.294 -0.0208 -0.65 0.304 -0.00912 -0.33 -0.6958 -0.9511 3042732 ChemDiv3_015827 CCCn1c(nc2ccccc12)c3ccccc3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P10 compound treatment 0.302 -0.0128 -0.4 0.308 -0.00512 -0.19 -0.4156 -0.9394 3123515 ChemDiv3_015828 Cc1cccc(c1)c2noc(CCC(=O)NC(C)(C)C)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P11 compound treatment 0.286 -0.0288 -0.9 0.285 -0.0281 -1.02 -1.3621 -0.998 3123516 ChemDiv3_015829 Oc1ccc(CN2CCN(CC2)c3ccccc3)c4cccnc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P12 compound treatment 0.28 -0.0348 -1.09 0.265 -0.0481 -1.75 -2.0099 -0.9739 3042733 ChemDiv3_015830 Cc1cc(C)c2c(O)nc(SCc3ccccc3C)nc2n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P13 compound treatment 0.296 -0.0188 -0.59 0.28 -0.0331 -1.21 -1.2694 -0.9457 1868220 ChemDiv3_015831 COc1ccc(CNC(=O)Cc2coc3cc(C)cc(C)c23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P14 compound treatment 0.3 -0.0148 -0.46 0.31 -0.00312 -0.11 -0.4084 -0.8552 3042734 ChemDiv3_015832 O=C(Cc1ccccc1)n2cnc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P15 compound treatment 0.311 -0.00381 -0.12 0.306 -0.00712 -0.26 -0.2679 -0.938 3123517 ChemDiv3_015833 CN(Cc1cc2cc(C)ccc2nc1O)C(=O)c3cccc(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P16 compound treatment 0.307 -0.00781 -0.24 0.309 -0.00412 -0.15 -0.2792 -0.9726 1151784 ChemDiv3_015834 CCOc1ccc(cc1)C2N(C(=O)Cc3cc(OC)c(OC)cc23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P17 compound treatment 0.309 -0.00581 -0.18 0.301 -0.0121 -0.44 -0.4409 -0.9232 3123518 ChemDiv3_015835 Fc1cccc(Cl)c1CNc2nc3[nH]c4CCCc4c(=O)n3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P18 compound treatment 0.277 -0.0378 -1.18 0.278 -0.0351 -1.28 -1.7416 -0.9993 1472490 ChemDiv3_015836 COc1ccc2n3CCN(C)c4nc(nc(c2c1)c43)N(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P19 compound treatment 0.312 -0.00281 -0.09 0.308 -0.00512 -0.19 -0.1942 -0.9413 3042735 ChemDiv3_015837 CN(Cc1nc2ccccc2n1C)S(=O)(=O)c3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P20 compound treatment 0.31 -0.00481 -0.15 0.31 -0.00312 -0.11 -0.187 -0.9904 1490763 ChemDiv3_015838 CC(=O)OC1(Cc2ccccc2)CN3CCC1c4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P21 compound treatment 0.316 0.00119 0.04 0.315 0.00188 0.07 0.0746 0.9592 3123519 ChemDiv3_015839 Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)Nc3ccc(C)cc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P22 compound treatment 0.282 -0.0328 -1.03 0.286 -0.0271 -0.99 -1.4249 -0.9998 3042736 ChemDiv3_015840 CCCCn1c2nc(cn2c3ccccc13)c4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P23 mock treatment 0.303 -0.0118 -0.37 0.295 -0.0181 -0.66 -0.7282 -0.9625 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2045 P24 positive control 0.017 -0.298 -9.33 0.02 -0.293 -10.67 -14.1412 -0.9977 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A01 compound treatment 0.261 -0.0524 -1.64 0.252 -0.06 -2.18 -2.7045 -0.99 3123520 ChemDiv3_015841 Cc1ccc(cc1)c2noc(CN(C3CCCCC3)S(=O)(=O)c4ccccc4)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A02 compound treatment 0.247 -0.0664 -2.08 0.257 -0.055 -2.0 -2.8858 -0.9998 3042737 ChemDiv3_015842 COc1ccc(cc1OC)c2noc(CN(C3CCCCC3)C(=O)Nc4cccc(Cl)c4)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A03 compound treatment 0.25 -0.0634 -1.98 0.25 -0.062 -2.26 -2.9996 -0.9979 3123521 ChemDiv3_015843 Cc1ccc(cc1)c2noc(CNC(=O)C(c3ccccc3)c4ccccc4)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A04 compound treatment 0.298 -0.0154 -0.48 0.297 -0.015 -0.55 -0.7266 -0.998 3042738 ChemDiv3_015844 Cc1ccc2cnn(CC(=O)NC3CCCCC3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A05 compound treatment 0.295 -0.0184 -0.58 0.309 -0.003 -0.11 -0.4841 -0.8266 3123522 ChemDiv3_015845 CN(CC(=O)NCc1nc(no1)c2cccc(C)c2)S(=O)(=O)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A06 compound treatment 0.327 0.0136 0.43 0.292 -0.02 -0.73 -0.2133 -0.2527 3042739 ChemDiv3_015846 CN(C)CCNC(=O)Cn1ncc2c(Cl)cccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A07 compound treatment 0.31 -0.00338 -0.11 0.311 -0.001 -0.04 -0.1005 -0.8989 3123523 ChemDiv3_015847 CC(=O)N1CCN(CC1)c2ncnc3[nH]cnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A08 compound treatment 0.306 -0.00738 -0.23 0.32 0.008 0.29 0.0427 0.1148 3123524 ChemDiv3_015848 Cc1ccc2n(ncc2c1)C(=O)CCCC(=O)N3CCN(CC3)c4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A09 compound treatment 0.311 -0.00238 -0.07 0.313 0.001 0.04 -0.0268 -0.3241 3042740 ChemDiv3_015849 Cc1cccc(OCCn2c(CNC(=O)c3ccccc3)nc4ccccc24)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A10 compound treatment 0.307 -0.00638 -0.2 0.307 -0.005 -0.18 -0.2699 -0.9989 3123525 ChemDiv3_015850 Clc1cccc(NC(=O)n2ncc3cc(Cl)ccc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A11 compound treatment 0.325 0.0116 0.36 0.316 0.004 0.15 0.3604 0.9192 3123526 ChemDiv3_015851 CCOc1ccc(cc1)N2CC(CC2=O)c3nc4ccccc4n3C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A12 compound treatment 0.306 -0.00738 -0.23 0.326 0.014 0.51 0.1972 0.3523 3042741 ChemDiv3_015852 CN1C(=O)c2ccccc2Sc3ccc(NC(=O)N4CCCC4)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A13 compound treatment 0.281 -0.0324 -1.01 0.273 -0.039 -1.42 -1.721 -0.9864 3123527 ChemDiv3_015853 O=C(CCCc1nc(no1)c2ccccc2)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A14 compound treatment 0.292 -0.0214 -0.67 0.282 -0.03 -1.09 -1.2457 -0.9724 3123528 ChemDiv3_015854 CCN1C(=O)c2ccccc2Sc3ccc(NC(=O)NC4CCCC4)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A15 compound treatment 0.307 -0.00638 -0.2 0.318 0.006 0.22 0.0133 0.045 3042742 ChemDiv3_015855 Cc1cc(Nc2ccccc2)n3cnnc3n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A16 compound treatment 0.337 0.0236 0.74 0.327 0.015 0.55 0.9093 0.9889 3123630 ChemDiv3_015856 O=C(CCSCc1cnn(c1n2cccc2)c3ccccc3)NCC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A17 compound treatment 0.296 -0.0174 -0.54 0.296 -0.016 -0.58 -0.7967 -0.9994 3042900 ChemDiv3_015857 C(Nc1cc(nc2nncn12)c3ccccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A18 compound treatment 0.294 -0.0194 -0.61 0.306 -0.006 -0.22 -0.5835 -0.9049 3042957 ChemDiv3_015858 CC1CN(C(=O)CCC(=O)NC2CCCC(C)C2C)c3cc(Cl)ccc3O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A19 compound treatment 0.307 -0.00638 -0.2 0.317 0.005 0.18 -0.0124 -0.046 3042958 ChemDiv3_015859 Cn1c(nc2ccccc12)C3CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A20 compound treatment 0.303 -0.0104 -0.32 0.321 0.009 0.33 0.002 0.0043 3042959 ChemDiv3_015860 O=C(CCC(=O)N1CCOc2ccccc12)NCc3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A21 compound treatment 0.292 -0.0214 -0.67 0.269 -0.043 -1.57 -1.5804 -0.9281 3042961 ChemDiv3_015861 Cc1cccc(NC(=O)NCc2nc(no2)c3cccc(C)c3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A22 compound treatment 0.309 -0.00438 -0.14 0.319 0.007 0.25 0.0834 0.2881 3042963 ChemDiv3_015862 CN(CC(=O)NCc1ccccc1)c2nnc(s2)N3CCCC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A23 mock treatment 0.318 0.00462 0.14 0.322 0.01 0.36 0.3599 0.9184 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 A24 positive control 0.02 -0.293 -9.19 0.019 -0.293 -10.67 -14.0398 -0.9972 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B01 compound treatment 0.268 -0.0454 -1.42 0.273 -0.039 -1.42 -2.0088 -1.0 3042964 ChemDiv3_015863 CN(C(=O)C1=CC(=NS(=O)(=O)N1C)c2ccc(C)cc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B02 compound treatment 0.302 -0.0114 -0.36 0.313 0.001 0.04 -0.2261 -0.6315 3042965 ChemDiv3_015864 CC(CCc1ccccc1)NC(=O)Cc2noc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B03 compound treatment 0.266 -0.0474 -1.48 0.226 -0.086 -3.13 -3.2632 -0.9418 3123631 ChemDiv3_015865 CCc1ccccc1NC(=O)C2=CC(=NS(=O)(=O)N2C)c3cccc(OC)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B04 compound treatment 0.289 -0.0244 -0.76 0.282 -0.03 -1.09 -1.3121 -0.9846 3042967 ChemDiv3_015866 Cc1ccc2onc(CC(=O)NC3CCCCC3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B05 compound treatment 0.276 -0.0374 -1.17 0.289 -0.023 -0.84 -1.4197 -0.9865 3123632 ChemDiv3_015867 CN1C(=CC(=NS1(=O)=O)c2ccco2)C(=O)NCC3(CC4CC5CC(C4)C3)C5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B06 compound treatment 0.308 -0.00538 -0.17 0.308 -0.004 -0.15 -0.222 -0.9974 3042969 ChemDiv3_015868 CCCNC(=O)c1nnc(Cc2ccc3OCOc3c2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B07 compound treatment 0.306 -0.00738 -0.23 0.305 -0.007 -0.25 -0.3435 -0.9988 3123633 ChemDiv3_015869 COC(=O)c1cc(cn1C)S(=O)(=O)NCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B08 compound treatment 0.311 -0.00238 -0.07 0.301 -0.011 -0.4 -0.3358 -0.8243 3123634 ChemDiv3_015870 COc1ccccc1Cn2ccn(CC(=O)NCCc3ccccc3)c(=O)c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B09 compound treatment 0.318 0.00462 0.14 0.291 -0.021 -0.76 -0.4383 -0.5632 3042972 ChemDiv3_015871 Cn1nc(C(=O)NCCCN2CCN(CC2)c3ccccc3)c4COc5ccccc5-c41 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B10 compound treatment 0.308 -0.00538 -0.17 0.312 0.0 0.0 -0.119 -0.7071 3123635 ChemDiv3_015872 CCCN1CCN(CC1)C(=O)c2sc3nc4CCCCn4c(=O)c3c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B11 compound treatment 0.308 -0.00538 -0.17 0.333 0.021 0.76 0.4217 0.5386 3123636 ChemDiv3_015873 COC(=O)NCC(N1CCOCC1)c2cccnc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B12 compound treatment 0.289 -0.0244 -0.76 0.273 -0.039 -1.42 -1.5438 -0.9576 3042974 ChemDiv3_015874 CC1CC(C)CN(CCCNC(=O)c2cccc3C(=O)CCSc23)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B13 compound treatment 0.302 -0.0114 -0.36 0.31 -0.002 -0.07 -0.3034 -0.8344 3123637 ChemDiv3_015875 CCC(=O)Nc1nn2c(C)nnc2s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B14 compound treatment 0.291 -0.0224 -0.7 0.338 0.026 0.95 0.174 0.1477 3123638 ChemDiv3_015876 Cc1ccc(N2CCN(CC2)C(=O)c3nc(no3)c4ccncc4)c(C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B15 compound treatment 0.301 -0.0124 -0.39 0.307 -0.005 -0.18 -0.4027 -0.9407 3042976 ChemDiv3_015877 CCOC(=O)CSc1nc2nccnc2c(=O)n1CCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B16 compound treatment 0.302 -0.0114 -0.36 0.308 -0.004 -0.15 -0.3549 -0.9221 3123639 ChemDiv3_015878 CC1CN(C(=O)N2CCCC(C2)C(=O)NCCCc3ccccc3)c4cc(C)ccc4O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B17 compound treatment 0.24 -0.0734 -2.3 0.244 -0.068 -2.48 -3.3755 -0.9993 3042978 ChemDiv3_015879 CCc1ccc(NS(=O)(=O)c2ccc3N(C)CCOc3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B18 compound treatment 0.3 -0.0134 -0.42 0.309 -0.003 -0.11 -0.3734 -0.8627 3123640 ChemDiv3_015880 Cn1cc(CCCC(=O)N2CCCC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B19 compound treatment 0.331 0.0176 0.55 0.312 0.0 0.0 0.3903 0.7071 3042980 ChemDiv3_015881 CCN(c1ccccc1)S(=O)(=O)c2ccc3N(CCOc3c2)C(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B20 compound treatment 0.291 -0.0224 -0.7 0.295 -0.017 -0.62 -0.9331 -0.9981 3123641 ChemDiv3_015882 Oc1ccccc1c2cc(on2)C(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B21 compound treatment 0.309 -0.00438 -0.14 0.306 -0.006 -0.22 -0.2514 -0.9747 3123642 ChemDiv3_015883 COc1ccc(cc1)c2noc(n2)N3CCC(CC3)C(=O)NC(C)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B22 compound treatment 0.306 -0.00738 -0.23 0.308 -0.004 -0.15 -0.2663 -0.9753 3042982 ChemDiv3_015884 Cc1cc2NC(=O)COc2cc1S(=O)(=O)NC(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B23 mock treatment 0.311 -0.00238 -0.07 0.312 0.0 0.0 -0.0526 -0.7071 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 B24 positive control 0.019 -0.294 -9.22 0.016 -0.296 -10.78 -14.1391 -0.997 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C01 compound treatment 0.289 -0.0244 -0.76 0.29 -0.022 -0.8 -1.1061 -0.9997 3043012 ChemDiv3_015885 O=C(CCCN1C(=O)c2ccccc2C1=O)N(Cc3nc(no3)c4ccccc4)C5CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C02 compound treatment 0.265 -0.0484 -1.51 0.262 -0.05 -1.82 -2.3585 -0.9958 3043014 ChemDiv3_015886 Oc1ccc(cc1)c2nc(c([nH]2)c3ccc(O)cc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C03 compound treatment 0.272 -0.0414 -1.3 0.27 -0.042 -1.53 -1.9975 -0.9966 3043015 ChemDiv3_015887 Cc1cccc(c1)c2noc(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C04 compound treatment 0.309 -0.00438 -0.14 0.31 -0.002 -0.07 -0.1484 -0.9563 3043017 ChemDiv3_015888 CC1CC(C)CN(C1)C(=O)Cn2ncc3ccc(C)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C05 compound treatment 0.31 -0.00338 -0.11 0.308 -0.004 -0.15 -0.1777 -0.9876 3043018 ChemDiv3_015889 Cc1ccc(cc1)S(=O)(=O)N2C(CCC2=O)C(=O)NCc3nc(no3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C06 compound treatment 0.3 -0.0134 -0.42 0.297 -0.015 -0.55 -0.6824 -0.9914 3043019 ChemDiv3_015890 Cc1ccc2n(ncc2c1)C(=O)CCCC(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C07 compound treatment 0.312 -0.00138 -0.04 0.312 0.0 0.0 -0.0304 -0.7071 3123643 ChemDiv3_015891 CC(C)C(=O)n1nc(nc1NCc2cccs2)c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C08 compound treatment 0.314 6.25E-4 0.02 0.316 0.004 0.15 0.1168 0.795 3043021 ChemDiv3_015892 O=C(CCC(=O)n1ncc2ccccc12)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C09 compound treatment 0.29 -0.0234 -0.73 0.27 -0.042 -1.53 -1.5989 -0.9431 3123644 ChemDiv3_015893 CC(C)CCn1c(CNC(=O)c2ccccc2)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C10 compound treatment 0.3 -0.0134 -0.42 0.297 -0.015 -0.55 -0.6824 -0.9914 3123645 ChemDiv3_015894 O=C(NCc1c(sc2CCCCc12)n3cccc3)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C11 compound treatment 0.31 -0.00338 -0.11 0.315 0.003 0.11 0.0025 0.0165 3043024 ChemDiv3_015895 CCOc1ccc(cc1)N2CC(CC2=O)c3nc4ccccc4n3Cc5ccc(F)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C12 compound treatment 0.298 -0.0154 -0.48 0.279 -0.033 -1.2 -1.1901 -0.9194 3123646 ChemDiv3_015896 CCc1ccc(NC(=O)Nc2ccc3Sc4ccccc4C(=O)N(C)c3c2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C13 compound treatment 0.311 -0.00238 -0.07 0.317 0.005 0.18 0.0761 0.3872 3043026 ChemDiv3_015897 CNC(=O)CCCc1nc(no1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C14 compound treatment 0.274 -0.0394 -1.23 0.259 -0.053 -1.93 -2.2364 -0.9766 3123647 ChemDiv3_015898 CCN1C(=O)c2ccccc2Sc3ccc(NC(=O)Nc4ccc(CC)cc4)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C15 compound treatment 0.308 -0.00538 -0.17 0.313 0.001 0.04 -0.0933 -0.5416 3043029 ChemDiv3_015899 C1Cc2nc3nncn3c(Nc4ccccc4)c2C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C16 compound treatment 0.292 -0.0214 -0.67 0.3 -0.012 -0.44 -0.7822 -0.9786 3123648 ChemDiv3_015900 Fc1ccc(CNC(=O)CCSCc2cnn(c2n3cccc3)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C17 compound treatment 0.307 -0.00638 -0.2 0.312 0.0 0.0 -0.1412 -0.7071 3043031 ChemDiv3_015901 C1CCN(C1)c2cc(nc3nncn23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C18 compound treatment 0.294 -0.0194 -0.61 0.305 -0.007 -0.25 -0.6092 -0.9258 3123649 ChemDiv3_015902 CCOc1ccccc1CNC(=O)CCC(=O)N2CC(C)Oc3ccc(Cl)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C19 compound treatment 0.31 -0.00338 -0.11 0.314 0.002 0.07 -0.0232 -0.181 3043033 ChemDiv3_015903 CC(C)Cn1c(nc2ccccc12)C3CN(CC=C)C(=O)C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C20 compound treatment 0.274 -0.0394 -1.23 0.271 -0.041 -1.49 -1.9275 -0.9955 3123650 ChemDiv3_015904 COc1ccc(cc1)c2cc3c(=O)n(CC(=O)NC4CCC(C)CC4)ncn3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C21 compound treatment 0.287 -0.0264 -0.83 0.286 -0.026 -0.95 -1.2534 -0.9977 3123651 ChemDiv3_015905 CN(Cc1nc(no1)c2ccc(C)cc2)C(=O)Nc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C22 compound treatment 0.312 -0.00138 -0.04 0.312 0.0 0.0 -0.0304 -0.7071 3043036 ChemDiv3_015906 CN(CC(=O)NC1CCCCC1)c2nnc(s2)N3CCCC3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C23 mock treatment 0.312 -0.00138 -0.04 0.308 -0.004 -0.15 -0.1334 -0.8786 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 C24 positive control 0.018 -0.295 -9.25 0.016 -0.296 -10.78 -14.1613 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D01 compound treatment 0.275 -0.0384 -1.2 0.283 -0.029 -1.06 -1.5964 -0.9979 3123652 ChemDiv3_015907 CN1C(=CC(=NS1(=O)=O)c2ccc(C)cc2)C(=O)NCC=C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D02 compound treatment 0.276 -0.0374 -1.17 0.272 -0.04 -1.46 -1.8574 -0.9941 3043069 ChemDiv3_015908 CCc1ccccc1NC(=O)Cc2noc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D03 compound treatment 0.252 -0.0614 -1.92 0.221 -0.091 -3.31 -3.7019 -0.9664 3043071 ChemDiv3_015909 CN1C(=CC(=NS1(=O)=O)c2ccc(F)cc2)C(=O)Nc3ccc(F)cc3F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D04 compound treatment 0.305 -0.00838 -0.26 0.295 -0.017 -0.62 -0.6231 -0.9269 3043072 ChemDiv3_015910 COc1cc(OC)c(NC(=O)Cc2noc3ccc(C)cc23)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D05 compound treatment 0.306 -0.00738 -0.23 0.313 0.001 0.04 -0.1376 -0.5884 3043074 ChemDiv3_015911 CN1C(=CC(=NS1(=O)=O)c2cccs2)C(=O)Nc3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D06 compound treatment 0.31 -0.00338 -0.11 0.306 -0.006 -0.22 -0.2292 -0.9445 3043076 ChemDiv3_015912 O=C(NCCCN1CCOCC1)c2nnc(o2)c3ccc4OCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D07 compound treatment 0.312 -0.00138 -0.04 0.296 -0.016 -0.58 -0.4424 -0.7573 3043077 ChemDiv3_015913 O=C(CSc1nc2CCN(Cc3ccccc3)Cc2c(=O)[nH]1)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D08 compound treatment 0.297 -0.0164 -0.51 0.293 -0.019 -0.69 -0.8518 -0.9891 3043079 ChemDiv3_015914 COc1ccc(Cn2ccn(Cc3ccccc3)c(=O)c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D09 compound treatment 0.28 -0.0334 -1.05 0.286 -0.026 -0.95 -1.4084 -0.9988 3123653 ChemDiv3_015915 Cn1nc(C(=O)N2CCCC2)c3CSc4ccccc4-c31 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D10 compound treatment 0.308 -0.00538 -0.17 0.304 -0.008 -0.29 -0.325 -0.966 3043081 ChemDiv3_015916 CN(C(=O)c1sc2nc3CCCCn3c(=O)c2c1C)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D11 compound treatment 0.313 -3.75E-4 -0.01 0.305 -0.007 -0.25 -0.1885 -0.7389 3123654 ChemDiv3_015917 COc1cccc(c1)c2nnc3sc(NC(=O)C)nn23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D12 compound treatment 0.307 -0.00638 -0.2 0.31 -0.002 -0.07 -0.1926 -0.9066 3043082 ChemDiv3_015918 CN(C(=O)c1cccc2C(=O)CCSc12)c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D13 compound treatment 0.29 -0.0234 -0.73 0.283 -0.029 -1.06 -1.2642 -0.984 3123655 ChemDiv3_015919 CCCCC(=O)Nc1nn2c(nnc2s1)c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D14 compound treatment 0.309 -0.00438 -0.14 0.308 -0.004 -0.15 -0.1999 -0.9995 3123656 ChemDiv3_015920 CN(Cc1ccccc1)C(=O)c2nc(no2)c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D15 compound treatment 0.289 -0.0244 -0.76 0.316 0.004 0.15 -0.4367 -0.562 3043085 ChemDiv3_015921 COc1cccc(CSc2nc3nccnc3c(=O)n2CCc4ccccc4)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D16 compound treatment 0.329 0.0156 0.49 0.308 -0.004 -0.15 0.243 0.476 3123657 ChemDiv3_015922 CCOC(=O)Cc1ccc(NC(=O)N2CCOc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D17 compound treatment 0.311 -0.00238 -0.07 0.303 -0.009 -0.33 -0.2843 -0.8461 3123762 ChemDiv3_015923 Cn1cc(cc1C(=O)N2CCN(CC2)c3ccccc3)S(=O)(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D18 compound treatment 0.306 -0.00738 -0.23 0.304 -0.008 -0.29 -0.3693 -0.9934 3043087 ChemDiv3_015924 CCn1cc(CCCC(=O)NCCN2CCN(C)CC2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D19 compound treatment 0.298 -0.0154 -0.48 0.31 -0.002 -0.07 -0.3919 -0.8049 3123763 ChemDiv3_015925 CC(=O)N1CCOc2cc(ccc12)S(=O)(=O)N3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D20 compound treatment 0.3 -0.0134 -0.42 0.309 -0.003 -0.11 -0.3734 -0.8627 3043089 ChemDiv3_015926 Oc1ccccc1c2cc(on2)C(=O)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D21 compound treatment 0.296 -0.0174 -0.54 0.297 -0.015 -0.55 -0.7709 -1.0 3123764 ChemDiv3_015927 Fc1ccc(NC(=O)Cc2noc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D22 compound treatment 0.307 -0.00638 -0.2 0.307 -0.005 -0.18 -0.2699 -0.9989 3123765 ChemDiv3_015928 COc1ccc(CCNS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D23 mock treatment 0.329 0.0156 0.49 0.312 0.0 0.0 0.346 0.7071 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 D24 positive control 0.019 -0.294 -9.22 0.015 -0.297 -10.81 -14.1649 -0.9968 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E01 compound treatment 0.288 -0.0254 -0.79 0.288 -0.024 -0.87 -1.1798 -0.9989 3043091 ChemDiv3_015929 CC(C)N(Cc1nc(no1)c2cccc(C)c2)C(=O)C3CCC(=O)N3S(=O)(=O)c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E02 compound treatment 0.258 -0.0554 -1.73 0.24 -0.072 -2.62 -3.0799 -0.9799 3123766 ChemDiv3_015930 Brc1ccc(s1)c2nc(c3cccs3)c([nH]2)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E03 compound treatment 0.297 -0.0164 -0.51 0.283 -0.029 -1.06 -1.1092 -0.945 3043093 ChemDiv3_015931 O=S(=O)(NCc1nc(no1)c2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E04 compound treatment 0.28 -0.0334 -1.05 0.296 -0.016 -0.58 -1.1509 -0.9619 3043129 ChemDiv3_015932 CCc1ccc(NC(=O)Nc2nnc(s2)N(CC(C)C)CC(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E05 compound treatment 0.305 -0.00838 -0.26 0.305 -0.007 -0.25 -0.3657 -0.9999 3043130 ChemDiv3_015933 C(NC1CCCCC1)c2nc(no2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E06 compound treatment 0.272 -0.0414 -1.3 0.254 -0.058 -2.11 -2.4094 -0.9725 3043132 ChemDiv3_015934 Clc1ccc2cnn(C(=O)CCC(=O)NC3CCCc4ccccc34)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E07 compound treatment 0.344 0.0306 0.96 0.298 -0.014 -0.51 0.3176 0.2925 1686198 ChemDiv3_015935 O=c1cc(nc2SCCCn21)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E08 compound treatment 0.265 -0.0484 -1.51 0.256 -0.056 -2.04 -2.5129 -0.9893 3043133 ChemDiv3_015936 CCc1ccc(NC(=O)n2ncc3c(C)cccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E09 compound treatment 0.264 -0.0494 -1.55 0.245 -0.067 -2.44 -2.8183 -0.9758 3043135 ChemDiv3_015937 CC(Oc1ccccc1)c2nc3ccccc3n2CCOc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E10 compound treatment 0.263 -0.0504 -1.58 0.249 -0.063 -2.29 -2.7375 -0.9833 3043136 ChemDiv3_015938 CN(Cc1ccccc1)c2nnc(NC(=O)NCc3ccccc3)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E11 compound treatment 0.31 -0.00338 -0.11 0.3 -0.012 -0.44 -0.3837 -0.8535 3123767 ChemDiv3_015939 N=C1SC2CS(=O)(=O)CC2N1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E12 compound treatment 0.254 -0.0594 -1.86 0.246 -0.066 -2.4 -3.014 -0.992 3123768 ChemDiv3_015940 CN1C(=O)c2ccccc2Sc3ccc(NC(=O)NCc4ccc(C)cc4)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E13 compound treatment 0.312 -0.00138 -0.04 0.308 -0.004 -0.15 -0.1334 -0.8786 3043139 ChemDiv3_015941 CC(C)NC(=O)CCCc1nc(no1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E14 compound treatment 0.306 -0.00738 -0.23 0.298 -0.014 -0.51 -0.5238 -0.9359 3123769 ChemDiv3_015942 CCCNC(=O)Nc1ccc2Sc3ccccc3C(=O)N(CC)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E15 compound treatment 0.312 -0.00138 -0.04 0.306 -0.006 -0.22 -0.1849 -0.8305 3043141 ChemDiv3_015943 CC(C)CCNc1c2CCCc2nc3nncn13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E16 compound treatment 0.284 -0.0294 -0.92 0.279 -0.033 -1.2 -1.5001 -0.9913 3123770 ChemDiv3_015944 O=C(CCSCc1cnn(c1n2cccc2)c3ccccc3)NCc4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E17 compound treatment 0.302 -0.0114 -0.36 0.341 0.029 1.06 0.4948 0.444 3043143 ChemDiv3_015945 COc1ccc(Nc2cc(nc3nncn23)c4ccccc4)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E18 compound treatment 0.309 -0.00438 -0.14 0.307 -0.005 -0.18 -0.2256 -0.9902 3123771 ChemDiv3_015946 CNC(=O)CCC(=O)N1CCOc2ccc(C)cc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E19 compound treatment 0.307 -0.00638 -0.2 0.305 -0.007 -0.25 -0.3214 -0.9927 3123772 ChemDiv3_015947 Fc1ccc(Cn2c(nc3ccccc23)C4CN(CC=C)C(=O)C4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E20 compound treatment 0.302 -0.0114 -0.36 0.292 -0.02 -0.73 -0.7668 -0.9459 3043146 ChemDiv3_015948 CCc1ccc(cc1)c2cc3c(=O)n(CC(=O)NC4CCCC(C)C4C)nc(C)n3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E21 compound treatment 0.301 -0.0124 -0.39 0.3 -0.012 -0.44 -0.583 -0.9982 3123773 ChemDiv3_015949 CCN(Cc1nc(no1)c2ccc(C)cc2)C(=O)Nc3ccccc3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E22 compound treatment 0.344 0.0306 0.96 0.311 -0.001 -0.04 0.6524 0.6798 3043148 ChemDiv3_015950 CN(Cc1ccccc1)C(=O)Cn2ncn3cccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E23 mock treatment 0.308 -0.00538 -0.17 0.309 -0.003 -0.11 -0.1963 -0.9781 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 E24 positive control 0.018 -0.295 -9.25 0.015 -0.297 -10.81 -14.187 -0.997 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F01 compound treatment 0.288 -0.0254 -0.79 0.283 -0.029 -1.06 -1.3085 -0.9902 3123774 ChemDiv3_015951 COc1ccc(cc1)C2=NS(=O)(=O)N(C)C(=C2)C(=O)N(C)Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F02 compound treatment 0.269 -0.0444 -1.39 0.261 -0.051 -1.86 -2.2956 -0.9898 3123775 ChemDiv3_015952 CCOC(=O)c1ccc(NC(=O)Cc2noc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F03 compound treatment 0.272 -0.0414 -1.3 0.269 -0.043 -1.57 -2.0232 -0.9956 3043150 ChemDiv3_015953 CN1C(=CC(=NS1(=O)=O)c2ccc(F)cc2)C(=O)N3CCN(Cc4ccccc4)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F04 compound treatment 0.282 -0.0314 -0.98 0.267 -0.045 -1.64 -1.8533 -0.9701 3123776 ChemDiv3_015954 Cc1ccc2onc(CC(=O)NCc3cccc(Cl)c3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F05 compound treatment 0.236 -0.0774 -2.42 0.244 -0.068 -2.48 -3.464 -0.9999 3123777 ChemDiv3_015955 CN1C(=CC(=NS1(=O)=O)c2cccs2)C(=O)N3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F06 compound treatment 0.311 -0.00238 -0.07 0.311 -0.001 -0.04 -0.0783 -0.946 3043187 ChemDiv3_015956 OCCNC(=O)c1nnc(o1)c2ccc3OCOc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F07 compound treatment 0.305 -0.00838 -0.26 0.306 -0.006 -0.22 -0.3399 -0.9959 3043189 ChemDiv3_015957 CSc1cccc(c1)n2nnc(C(=O)N)c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F08 compound treatment 0.3 -0.0134 -0.42 0.306 -0.006 -0.22 -0.4506 -0.954 3043191 ChemDiv3_015958 O=C(Cn1ccn(c2ccccc2)c(=O)c1=O)NCCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F09 compound treatment 0.287 -0.0264 -0.83 0.285 -0.027 -0.98 -1.2792 -0.9962 3043192 ChemDiv3_015959 CCCCN(C)C(=O)c1nn(C)c-2c1CSc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F10 compound treatment 0.312 -0.00138 -0.04 0.327 0.015 0.55 0.3558 0.6493 3043193 ChemDiv3_015960 Cc1c(sc2nc3CCCCn3c(=O)c12)C(=O)N4CCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F11 compound treatment 0.306 -0.00738 -0.23 0.306 -0.006 -0.22 -0.3178 -0.9996 3043195 ChemDiv3_015961 COc1ccc(cc1)C(=O)Nc2nn3c(CC(C)C)nnc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F12 compound treatment 0.305 -0.00838 -0.26 0.307 -0.005 -0.18 -0.3142 -0.9841 3043196 ChemDiv3_015962 CCOc1ccc(CCNC(=O)c2cccc3C(=O)CCSc23)cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F13 compound treatment 0.31 -0.00338 -0.11 0.309 -0.003 -0.11 -0.152 -0.9999 3123778 ChemDiv3_015963 CNC(=O)c1cc([nH]c1C)c2ccc(F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F14 compound treatment 0.31 -0.00338 -0.11 0.302 -0.01 -0.36 -0.3322 -0.8762 3043198 ChemDiv3_015964 CN(C)CCNC(=O)c1nc(no1)c2cccnc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F15 compound treatment 0.298 -0.0154 -0.48 0.319 0.007 0.25 -0.1602 -0.2941 3123779 ChemDiv3_015965 CCc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2CCC(C)C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F16 compound treatment 0.312 -0.00138 -0.04 0.304 -0.008 -0.29 -0.2364 -0.8029 3043200 ChemDiv3_015966 O=C(NCc1ccccc1)N2CCOc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F17 compound treatment 0.31 -0.00338 -0.11 0.308 -0.004 -0.15 -0.1777 -0.9876 3123780 ChemDiv3_015967 Cn1cc(cc1C(=O)N2CCc3ccccc3C2)S(=O)(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F18 compound treatment 0.281 -0.0324 -1.01 0.27 -0.042 -1.53 -1.7982 -0.9801 3123781 ChemDiv3_015968 CCn1cc(CCCC(=O)NCc2cc(Br)ccc2OC)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F19 compound treatment 0.307 -0.00638 -0.2 0.303 -0.009 -0.33 -0.3729 -0.9717 3043203 ChemDiv3_015969 CCCCN(C)S(=O)(=O)c1ccc2N(CCOc2c1)C(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F20 compound treatment 0.297 -0.0164 -0.51 0.295 -0.017 -0.62 -0.8003 -0.9956 3123782 ChemDiv3_015970 CCC(C)NC(=O)c1cc(no1)c2ccccc2O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F21 compound treatment 0.307 -0.00638 -0.2 0.308 -0.004 -0.15 -0.2441 -0.988 3043205 ChemDiv3_015971 CC1CCN(CC1)C(=O)Cc2noc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F22 compound treatment 0.252 -0.0614 -1.92 0.253 -0.059 -2.15 -2.878 -0.9985 3123783 ChemDiv3_015972 Cc1ccc(C)c(c1)N2CCN(CC2)S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F23 mock treatment 0.306 -0.00738 -0.23 0.309 -0.003 -0.11 -0.2405 -0.9416 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 F24 positive control 0.017 -0.296 -9.28 0.014 -0.298 -10.85 -14.2349 -0.997 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G01 compound treatment 0.282 -0.0314 -0.98 0.281 -0.031 -1.13 -1.4929 -0.9976 3043206 ChemDiv3_015973 COc1ccc(cc1)c2noc(CN(C(C)C)C(=O)CN3C(=O)c4ccccc4C3=O)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G02 compound treatment 0.306 -0.00738 -0.23 0.305 -0.007 -0.25 -0.3435 -0.9988 3123784 ChemDiv3_015974 CCC(O)c1nc2ccccc2n1CCOc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G03 compound treatment 0.295 -0.0184 -0.58 0.285 -0.027 -0.98 -1.102 -0.9674 3043208 ChemDiv3_015975 O=C(CSc1ccccc1)NCc2nc(no2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G04 compound treatment 0.264 -0.0494 -1.55 0.259 -0.053 -1.93 -2.4578 -0.994 3123785 ChemDiv3_015976 CCc1ccc(NC(=O)Nc2nnc(s2)N3CCCC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G05 compound treatment 0.301 -0.0124 -0.39 0.301 -0.011 -0.4 -0.5572 -0.9999 3123786 ChemDiv3_015977 COc1ccc(cc1)c2noc(CN3C(=O)c4ccccc4C3=O)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G06 compound treatment 0.318 0.00462 0.14 0.305 -0.007 -0.25 -0.0778 -0.2655 3043210 ChemDiv3_015978 CC1CCCCN1C(=O)CCC(=O)n2ncc3cc(C)ccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G07 compound treatment 0.297 -0.0164 -0.51 0.303 -0.009 -0.33 -0.5943 -0.9766 3123787 ChemDiv3_015979 CC(C)(C)OC(=O)N1CCC(CC1)c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G08 compound treatment 0.297 -0.0164 -0.51 0.3 -0.012 -0.44 -0.6715 -0.9968 3043213 ChemDiv3_015980 COC(=O)c1ccccc1NC(=O)n2ncc3c(C)cccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G09 compound treatment 0.311 -0.00238 -0.07 0.287 -0.025 -0.91 -0.6963 -0.7623 3123788 ChemDiv3_015981 CC(Oc1cccc(C)c1)c2nc3ccccc3n2CC=C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G10 compound treatment 0.316 0.00262 0.08 0.304 -0.008 -0.29 -0.1479 -0.4885 3043255 ChemDiv3_015982 CCCN(Cc1cccs1)C(=O)Nc2ccccc2CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G11 compound treatment 0.308 -0.00538 -0.17 0.308 -0.004 -0.15 -0.222 -0.9974 3043257 ChemDiv3_015983 CC(=O)/N=C/1\SC2CS(=O)(=O)CC2N1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G12 compound treatment 0.314 6.25E-4 0.02 0.316 0.004 0.15 0.1168 0.795 3043258 ChemDiv3_015984 CCCNC(=O)Nc1ccc2Sc3ccccc3C(=O)N(C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G13 compound treatment 0.31 -0.00338 -0.11 0.312 0.0 0.0 -0.0747 -0.7071 3043260 ChemDiv3_015985 NC(=O)CCCc1nc(no1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G14 compound treatment 0.311 -0.00238 -0.07 0.307 -0.005 -0.18 -0.1813 -0.922 3043261 ChemDiv3_015986 NC(=O)C1CCN(CC1)C(=O)CSCc2cnn(c2n3cccc3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G15 compound treatment 0.311 -0.00238 -0.07 0.315 0.003 0.11 0.0247 0.1866 3043263 ChemDiv3_015987 CCN(CC)c1c2CCCc2nc3nncn13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G16 compound treatment 0.292 -0.0214 -0.67 0.311 -0.001 -0.04 -0.499 -0.7445 3043264 ChemDiv3_015988 Cc1c(oc2CCc3cn[nH]c3-c12)C(=O)N4CCN(CC4)c5ccc(Cl)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G17 compound treatment 0.299 -0.0144 -0.45 0.287 -0.025 -0.91 -0.962 -0.9473 3123789 ChemDiv3_015989 Fc1ccc(cc1)S(=O)(=O)N2CCC(CC2)c3ccc(=O)n(n3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G18 compound treatment 0.313 -3.75E-4 -0.01 0.313 0.001 0.04 0.0174 0.4559 3043266 ChemDiv3_015990 CC1CN(C(=O)CCC(=O)N(C)Cc2ccccc2)c3ccccc3O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G19 compound treatment 0.287 -0.0264 -0.83 0.276 -0.036 -1.31 -1.5109 -0.9752 3123790 ChemDiv3_015991 Cc1ccc(C)c(Cn2ncc3ccccc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G20 compound treatment 0.307 -0.00638 -0.2 0.293 -0.019 -0.69 -0.6303 -0.8754 3123902 ChemDiv3_015992 CCc1ccc(cc1)c2cc3c(=O)n(CC(=O)NC(C)CCc4ccccc4)nc(C)n3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G21 compound treatment 0.302 -0.0114 -0.36 0.305 -0.007 -0.25 -0.4321 -0.9865 3043268 ChemDiv3_015993 CC(C)N(Cc1nc(no1)c2ccc(C)cc2)C(=O)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G22 compound treatment 0.31 -0.00338 -0.11 0.306 -0.006 -0.22 -0.2292 -0.9445 3123903 ChemDiv3_015994 CCOc1ccc(CCNC(=O)Cn2nc(C)n3cccc3c2=O)cc1OCC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G23 mock treatment 0.308 -0.00538 -0.17 0.309 -0.003 -0.11 -0.1963 -0.9781 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 G24 positive control 0.016 -0.297 -9.31 0.014 -0.298 -10.85 -14.2571 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H01 compound treatment 0.296 -0.0174 -0.54 0.289 -0.023 -0.84 -0.9769 -0.9782 3043270 ChemDiv3_015995 CCC1CCCCN1C(=O)C2=CC(=NS(=O)(=O)N2C)c3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H02 compound treatment 0.292 -0.0214 -0.67 0.284 -0.028 -1.02 -1.1942 -0.9792 3123904 ChemDiv3_015996 Cc1ccc(CCNC(=O)Cc2noc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H03 compound treatment 0.308 -0.00538 -0.17 0.309 -0.003 -0.11 -0.1963 -0.9781 3123905 ChemDiv3_015997 CN1C(=CC(=NS1(=O)=O)c2ccc(F)cc2)C(=O)NC(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H04 compound treatment 0.308 -0.00538 -0.17 0.303 -0.009 -0.33 -0.3507 -0.9521 3043272 ChemDiv3_015998 CN1CCN(CCNC(=O)Cc2noc3ccc(C)cc23)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H05 compound treatment 0.307 -0.00638 -0.2 0.308 -0.004 -0.15 -0.2441 -0.988 3123906 ChemDiv3_015999 CN1C(=CC(=NS1(=O)=O)c2cccs2)C(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H06 compound treatment 0.272 -0.0414 -1.3 0.264 -0.048 -1.75 -2.152 -0.9891 3043274 ChemDiv3_016000 O=C(Cn1ccn(Cc2ccccc2)c(=O)c1=O)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H07 compound treatment 0.314 6.25E-4 0.02 0.316 0.004 0.15 0.1168 0.795 3123907 ChemDiv3_016001 CCOc1ccccc1n2nnc(C(=O)N)c2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H08 compound treatment 0.309 -0.00438 -0.14 0.299 -0.013 -0.47 -0.4316 -0.8758 3123908 ChemDiv3_016002 Fc1ccc(cc1)C(=O)Cn2ccn(c3ccccc3)c(=O)c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H09 compound treatment 0.244 -0.0694 -2.17 0.245 -0.067 -2.44 -3.2611 -0.9983 3043276 ChemDiv3_016003 CN(C(=O)c1nn(C)c-2c1CSc3ccccc23)c4ccccc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H10 compound treatment 0.318 0.00462 0.14 0.301 -0.011 -0.4 -0.1808 -0.4245 3123909 ChemDiv3_016004 Cc1c(sc2nc3CCCCn3c(=O)c12)C(=O)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H11 compound treatment 0.309 -0.00438 -0.14 0.309 -0.003 -0.11 -0.1741 -0.9937 3043278 ChemDiv3_016005 COc1ccccc1C(=O)Nc2nn3c(nnc3s2)c4ccccc4C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H12 compound treatment 0.312 -0.00138 -0.04 0.314 0.002 0.07 0.021 0.2488 3123910 ChemDiv3_016006 C=CCN(C(=O)c1cccc2C(=O)CCSc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H13 compound treatment 0.315 0.00162 0.05 0.316 0.004 0.15 0.139 0.9008 3123911 ChemDiv3_016007 Cc1[nH]c(cc1C(=O)N2CCCCC2)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H14 compound treatment 0.316 0.00262 0.08 0.319 0.007 0.25 0.2384 0.89 3043280 ChemDiv3_016008 O=C(N1CCOCC1)c2nc(no2)c3cccnc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H15 compound treatment 0.301 -0.0124 -0.39 0.315 0.003 0.11 -0.1968 -0.4887 3123912 ChemDiv3_016009 CC(C)CCn1c(SCc2ccc(F)cc2)nc3nccnc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H16 compound treatment 0.303 -0.0104 -0.32 0.299 -0.013 -0.47 -0.5644 -0.9831 3043331 ChemDiv3_016010 Cc1ccc2OCCN(C(=O)Nc3cc(C)cc(C)c3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H17 compound treatment 0.312 -0.00138 -0.04 0.311 -0.001 -0.04 -0.0562 -0.9965 3043332 ChemDiv3_016011 Cn1cc(cc1C(=O)N2CCCc3ccccc23)S(=O)(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H18 compound treatment 0.282 -0.0314 -0.98 0.308 -0.004 -0.15 -0.7977 -0.8032 3043333 ChemDiv3_016012 Cc1ccc(Cn2cc(CCCC(=O)N3CCCC3)c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H19 compound treatment 0.309 -0.00438 -0.14 0.307 -0.005 -0.18 -0.2256 -0.9902 3043335 ChemDiv3_016013 CC(=O)N1CCOc2cc(ccc12)S(=O)(=O)NCCc3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H20 compound treatment 0.268 -0.0454 -1.42 0.273 -0.039 -1.42 -2.0088 -1.0 3043336 ChemDiv3_016014 CC(C)CNC(=O)c1cc(no1)c2ccccc2O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H21 compound treatment 0.29 -0.0234 -0.73 0.297 -0.015 -0.55 -0.9038 -0.9896 3043338 ChemDiv3_016015 COc1ccccc1CNC(=O)Cc2noc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H22 compound treatment 0.28 -0.0334 -1.05 0.278 -0.034 -1.24 -1.6144 -0.9964 3043339 ChemDiv3_016016 CCCCN(C)S(=O)(=O)c1ccc2[nH]c(=O)ccc2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H23 mock treatment 0.31 -0.00338 -0.11 0.319 0.007 0.25 0.1055 0.3823 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 H24 positive control 0.016 -0.297 -9.31 0.013 -0.299 -10.89 -14.2828 -0.997 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I01 compound treatment 0.245 -0.0684 -2.14 0.262 -0.05 -1.82 -2.8013 -0.9967 3123913 ChemDiv3_016017 O=C(NCc1nc(no1)c2ccccc2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I02 compound treatment 0.275 -0.0384 -1.2 0.269 -0.043 -1.57 -1.9568 -0.9915 3123914 ChemDiv3_016018 CCC1N(CCn2c(C)ccc12)C(=O)Nc3ccc(CC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I03 compound treatment 0.295 -0.0184 -0.58 0.286 -0.026 -0.95 -1.0763 -0.9715 3043341 ChemDiv3_016019 Cc1ccc(cc1)c2noc(CNC(=O)CC3CCCCC3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I04 compound treatment 0.31 -0.00338 -0.11 0.31 -0.002 -0.07 -0.1262 -0.9835 3123915 ChemDiv3_016020 Clc1ccc2cnn(CC(=O)N3CCCCC3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I05 compound treatment 0.305 -0.00838 -0.26 0.294 -0.018 -0.66 -0.6489 -0.9192 3043343 ChemDiv3_016021 CC(C)(C)OC(=O)N1CCN(CC1)c2ncnc3[nH]cnc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I06 compound treatment 0.27 -0.0434 -1.36 0.254 -0.058 -2.11 -2.4537 -0.9772 3123916 ChemDiv3_016022 Cc1oc(nc1CN2C(=O)CN=C(c3ccccc3)c4ccccc24)c5cccs5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I07 compound treatment 0.311 -0.00238 -0.07 0.297 -0.015 -0.55 -0.4388 -0.796 3123917 ChemDiv3_016023 COc1cccc(Cn2nnc3c(O)nc(nc23)C4CCN(CC4)C(=O)c5ccccc5)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I08 compound treatment 0.275 -0.0384 -1.2 0.268 -0.044 -1.6 -1.9826 -0.99 3043346 ChemDiv3_016024 CCc1ccc(CNC(=O)CCC(=O)n2ncc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I09 compound treatment 0.272 -0.0414 -1.3 0.278 -0.034 -1.24 -1.7915 -0.9997 3123918 ChemDiv3_016025 CCC(Oc1cccc(C)c1)c2nc3ccccc3[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I10 compound treatment 0.316 0.00262 0.08 0.287 -0.025 -0.91 -0.5855 -0.6406 3043348 ChemDiv3_016026 CCCN(Cc1cccs1)C(=O)Nc2cc(OC)cc(OC)c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I11 compound treatment 0.319 0.00562 0.18 0.312 0.0 0.0 0.1245 0.7071 3123919 ChemDiv3_016027 CC(C)C(=O)/N=C/1\SC2CS(=O)(=O)CC2N1CCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I12 compound treatment 0.287 -0.0264 -0.83 0.285 -0.027 -0.98 -1.2792 -0.9962 3123920 ChemDiv3_016028 CC(NC(=O)Nc1ccc2Sc3ccccc3C(=O)N(C)c2c1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I13 compound treatment 0.308 -0.00538 -0.17 0.311 -0.001 -0.04 -0.1448 -0.8406 3043350 ChemDiv3_016029 O=C(CCCc1nc(no1)c2ccccc2)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I14 compound treatment 0.29 -0.0234 -0.73 0.277 -0.035 -1.27 -1.4187 -0.9653 3123921 ChemDiv3_016030 O=C(CSCc1cnn(c1n2cccc2)c3ccccc3)N4CCC(CC4)N5CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I15 compound treatment 0.311 -0.00238 -0.07 0.308 -0.004 -0.15 -0.1556 -0.9513 3043352 ChemDiv3_016031 CC(C)Nc1cc(nc2nncn12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I16 compound treatment 0.28 -0.0334 -1.05 0.284 -0.028 -1.02 -1.4599 -0.9999 3123922 ChemDiv3_016032 Cc1c(oc2CCc3cn[nH]c3-c12)C(=O)NCc4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I17 compound treatment 0.306 -0.00738 -0.23 0.332 0.02 0.73 0.3516 0.4603 3043354 ChemDiv3_016033 CCCc1ccc(cc1)S(=O)(=O)N2CCC(CC2)c3ccc(=O)n(n3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I18 compound treatment 0.312 -0.00138 -0.04 0.305 -0.007 -0.25 -0.2107 -0.815 3123923 ChemDiv3_016034 CC1CN(C(=O)CCC(=O)N2CCN(CC2)c3ccccn3)c4ccccc4O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I19 compound treatment 0.239 -0.0744 -2.33 0.248 -0.064 -2.33 -3.2946 -1.0 3123924 ChemDiv3_016035 COc1ccc(cc1OC)C2=Nc3cc(ccc3NC(=N2)c4ccncc4)C(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I20 compound treatment 0.305 -0.00838 -0.26 0.328 0.016 0.58 0.2265 0.3545 3043356 ChemDiv3_016036 CCc1ccc(cc1)c2cc3c(=O)n(CC(=O)NCCN4CCOCC4)nc(C)n3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I21 compound treatment 0.259 -0.0544 -1.7 0.253 -0.059 -2.15 -2.723 -0.9934 3043415 ChemDiv3_016037 Clc1ccc(cc1)c2noc(CNC(=O)NC3CCCCC3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I22 compound treatment 0.31 -0.00338 -0.11 0.315 0.003 0.11 0.0025 0.0165 3043416 ChemDiv3_016038 CC(C(=O)N1CCN(CC1)c2ccccn2)n3ncn4cccc4c3=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I23 mock treatment 0.342 0.0286 0.9 0.313 0.001 0.04 0.6596 0.7352 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 I24 positive control 0.016 -0.297 -9.31 0.014 -0.298 -10.85 -14.2571 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J01 compound treatment 0.309 -0.00438 -0.14 0.305 -0.007 -0.25 -0.2771 -0.9576 3043418 ChemDiv3_016039 CCN(CC)C(=O)C1=CC(=NS(=O)(=O)N1C)c2ccc(OC)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J02 compound treatment 0.315 0.00162 0.05 0.309 -0.003 -0.11 -0.0413 -0.3424 3043420 ChemDiv3_016040 CC(C)N(Cc1ccccc1)C(=O)Cc2noc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J03 compound treatment 0.311 -0.00238 -0.07 0.308 -0.004 -0.15 -0.1556 -0.9513 3043421 ChemDiv3_016041 CCN(CC)C(=O)C1=CC(=NS(=O)(=O)N1C)c2ccc(F)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J04 compound treatment 0.261 -0.0524 -1.64 0.262 -0.05 -1.82 -2.447 -0.9986 3043423 ChemDiv3_016042 COc1cc(cc(OC)c1OC)c2cc(NC(=O)Cc3noc4ccc(C)cc34)on2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J05 compound treatment 0.305 -0.00838 -0.26 0.301 -0.011 -0.4 -0.4687 -0.9789 3043424 ChemDiv3_016043 CC(C)CNC(=O)C1=CC(=NS(=O)(=O)N1C)c2cccs2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J06 compound treatment 0.299 -0.0144 -0.45 0.28 -0.032 -1.17 -1.1422 -0.9144 3043425 ChemDiv3_016044 Cc1ccc(Cn2ccn(Cc3ccccc3)c(=O)c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J07 compound treatment 0.253 -0.0604 -1.89 0.224 -0.088 -3.2 -3.6025 -0.9683 3123925 ChemDiv3_016045 O=C(NCC1(CCCC1)c2ccccc2)c3noc-4c3COc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J08 compound treatment 0.314 6.25E-4 0.02 0.309 -0.003 -0.11 -0.0634 -0.5713 3123926 ChemDiv3_016046 O=C(Cn1ccn(c2ccccc2)c(=O)c1=O)Nc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J09 compound treatment 0.223 -0.0904 -2.83 0.199 -0.113 -4.11 -4.9105 -0.9833 3043427 ChemDiv3_016047 Cn1nc(C(=O)NC2CCCc3ccccc23)c4CSc5ccccc5-c41 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J10 compound treatment 0.315 0.00162 0.05 0.32 0.008 0.29 0.242 0.8182 3123927 ChemDiv3_016048 CCC(C)NC(=O)c1cccc2C(=O)CCSc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J11 compound treatment 0.296 -0.0174 -0.54 0.29 -0.022 -0.8 -0.9511 -0.9822 3123928 ChemDiv3_016049 COc1cccc(c1)C(=O)Nc2nn3c(nnc3s2)c4ccc(OC)c(OC)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J12 compound treatment 0.317 0.00362 0.11 0.314 0.002 0.07 0.1318 0.977 3043430 ChemDiv3_016050 CC(C)CCNC(=O)c1cccc2C(=O)CCSc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J13 compound treatment 0.31 -0.00338 -0.11 0.317 0.005 0.18 0.054 0.2565 3123929 ChemDiv3_016051 CN(Cc1ccco1)C(=O)c2cc([nH]c2C)c3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J14 compound treatment 0.315 0.00162 0.05 0.299 -0.013 -0.47 -0.2987 -0.6275 3043432 ChemDiv3_016052 CC1CCCN(CCCNC(=O)c2nc(no2)c3cccnc3)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J15 compound treatment 0.305 -0.00838 -0.26 0.292 -0.02 -0.73 -0.7004 -0.9049 3123930 ChemDiv3_016053 CCC(Sc1nc2nccnc2c(=O)n1Cc3ccc4OCOc4c3)C(=O)NC5CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J16 compound treatment 0.315 0.00162 0.05 0.311 -0.001 -0.04 0.0102 0.1636 3124045 ChemDiv3_016054 CCOC(=O)c1ccc(NC(=O)N2CC(C)Oc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J17 compound treatment 0.312 -0.00138 -0.04 0.309 -0.003 -0.11 -0.1077 -0.9171 3043434 ChemDiv3_016055 Cn1cc(cc1C(=O)N2CCC(Cc3ccccc3)CC2)S(=O)(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J18 compound treatment 0.309 -0.00438 -0.14 0.317 0.005 0.18 0.0319 0.1398 3124046 ChemDiv3_016056 CNC(=O)CCCc1cn(Cc2ccc(C)cc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J19 compound treatment 0.315 0.00162 0.05 0.317 0.005 0.18 0.1647 0.8713 3043436 ChemDiv3_016057 CC1CCCC(C1C)N(C)S(=O)(=O)c2ccc3N(CCOc3c2)C(=O)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J20 compound treatment 0.307 -0.00638 -0.2 0.298 -0.014 -0.51 -0.5016 -0.9163 3124047 ChemDiv3_016058 COc1ccc(CCNC(=O)c2cc(no2)c3ccccc3O)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J21 compound treatment 0.317 0.00362 0.11 0.318 0.006 0.22 0.2347 0.9535 3124048 ChemDiv3_016059 CCN(C(=O)Cc1noc2ccccc12)c3cc(C)ccc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J22 compound treatment 0.293 -0.0204 -0.64 0.306 -0.006 -0.22 -0.6056 -0.898 3043438 ChemDiv3_016060 CCN(Cc1ccccc1)S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J23 mock treatment 0.316 0.00262 0.08 0.316 0.004 0.15 0.1611 0.9633 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 J24 positive control 0.017 -0.296 -9.28 0.013 -0.299 -10.89 -14.2607 -0.9968 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K01 compound treatment 0.284 -0.0294 -0.92 0.289 -0.023 -0.84 -1.2426 -0.9989 3124049 ChemDiv3_016061 O=C(NCc1nc(no1)c2ccccc2)C3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K02 compound treatment 0.268 -0.0454 -1.42 0.265 -0.047 -1.71 -2.2148 -0.9957 3043498 ChemDiv3_016062 CC1CC(C)CN(C1)c2nnc(NC(=O)Nc3cc(C)cc(C)c3)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K03 compound treatment 0.313 -3.75E-4 -0.01 0.313 0.001 0.04 0.0174 0.4559 3043499 ChemDiv3_016063 CC(C)(C)CC(=O)NCc1nc(no1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K04 compound treatment 0.279 -0.0344 -1.08 0.277 -0.035 -1.27 -1.6623 -0.9965 3043501 ChemDiv3_016064 Clc1ccc2cnn(CC(=O)NC3CCCC3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K05 compound treatment 0.318 0.00462 0.14 0.318 0.006 0.22 0.2569 0.9801 3043503 ChemDiv3_016065 Cc1ccc(NC(=O)N2CCC(O)C2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K06 compound treatment 0.316 0.00262 0.08 0.305 -0.007 -0.25 -0.1221 -0.4559 3043504 ChemDiv3_016066 CCOC(=O)C1CCCN(C1)C(=O)CCCC(=O)n2ncc3cc(C)ccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K07 compound treatment 0.314 6.25E-4 0.02 0.303 -0.009 -0.33 -0.2179 -0.6637 3043506 ChemDiv3_016067 O=c1cc(nc2scc(c3ccccc3)n12)N4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K08 compound treatment 0.309 -0.00438 -0.14 0.293 -0.019 -0.69 -0.5861 -0.831 3043507 ChemDiv3_016068 CCCC1N(CCn2c(C)ccc12)C(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K09 compound treatment 0.318 0.00462 0.14 0.308 -0.004 -0.15 -6.0E-4 -0.0028 3124050 ChemDiv3_016069 CCC(Oc1ccccc1)c2nc3ccccc3n2CC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K10 compound treatment 0.224 -0.0894 -2.8 0.216 -0.096 -3.5 -4.4506 -0.9939 3124051 ChemDiv3_016070 CCc1ccc(CN(Cc2c[nH]nc2c3ccc(OC)cc3)C(=O)Nc4ccc(C)cc4C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K11 compound treatment 0.316 0.00262 0.08 0.313 0.001 0.04 0.0839 0.9329 3043508 ChemDiv3_016071 Cc1ccc(cc1)c2nccnn2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K12 compound treatment 0.281 -0.0324 -1.01 0.299 -0.013 -0.47 -1.0516 -0.9399 3043510 ChemDiv3_016072 CCCCN(CC)C(=O)Nc1ccc2Sc3ccccc3C(=O)N(CC)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K13 compound treatment 0.324 0.0106 0.33 0.323 0.011 0.4 0.5185 0.9957 3124052 ChemDiv3_016073 CN(C)C(=O)CCCc1nc(no1)c2ccc(Cl)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K14 compound treatment 0.32 0.00662 0.21 0.314 0.002 0.07 0.1982 0.9014 3043512 ChemDiv3_016074 O=C(CCSCc1cnn(c1n2cccc2)c3ccccc3)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K15 compound treatment 0.314 6.25E-4 0.02 0.319 0.007 0.25 0.1941 0.7592 3124053 ChemDiv3_016075 C(Nc1cc(nc2nncn12)c3ccccc3)C4CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K16 compound treatment 0.279 -0.0344 -1.08 0.24 -0.072 -2.62 -2.6149 -0.9227 3124054 ChemDiv3_016076 Cc1c(oc2CCc3cn[nH]c3-c12)C(=O)NCCCN4CCN(CC4)c5cc(C)ccc5C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K17 compound treatment 0.321 0.00762 0.24 0.299 -0.013 -0.47 -0.1659 -0.3129 3043515 ChemDiv3_016077 Clc1cccc(c1)n2nnc(n2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K18 compound treatment 0.316 0.00262 0.08 0.311 -0.001 -0.04 0.0324 0.3601 3124055 ChemDiv3_016078 CC1CN(C(=O)CCC(=O)NC2CCCC2)c3ccccc3O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K19 compound treatment 0.318 0.00462 0.14 0.318 0.006 0.22 0.2569 0.9801 3043517 ChemDiv3_016079 C(Nc1c2CCCc2nc3nncn13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K20 compound treatment 0.31 -0.00338 -0.11 0.305 -0.007 -0.25 -0.255 -0.924 3124056 ChemDiv3_016080 O=C(C1CCCN1c2nnc(s2)N3CCCC3=O)N4CCN(CC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K21 compound treatment 0.308 -0.00538 -0.17 0.304 -0.008 -0.29 -0.325 -0.966 3043519 ChemDiv3_016081 COc1ccc(cc1)c2noc(CNC(=O)Nc3cccc(C)c3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K22 compound treatment 0.315 0.00162 0.05 0.313 0.001 0.04 0.0617 0.9865 3124057 ChemDiv3_016082 CC(C)NC(=O)C(C)n1ncn2cccc2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K23 mock treatment 0.31 -0.00338 -0.11 0.316 0.004 0.15 0.0283 0.157 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 K24 positive control 0.015 -0.298 -9.34 0.013 -0.299 -10.89 -14.3049 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L01 compound treatment 0.295 -0.0184 -0.58 0.295 -0.017 -0.62 -0.8446 -0.9993 3043521 ChemDiv3_016083 COc1ccc(cc1)C2=NS(=O)(=O)N(C)C(=C2)C(=O)NCC=C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L02 compound treatment 0.269 -0.0444 -1.39 0.263 -0.049 -1.78 -2.2441 -0.9924 3124058 ChemDiv3_016084 CCOc1ccc(CCNC(=O)Cc2noc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L03 compound treatment 0.295 -0.0184 -0.58 0.298 -0.014 -0.51 -0.7673 -0.9982 3124059 ChemDiv3_016085 COc1ccc(cc1OC)C2=NS(=O)(=O)N(C)C(=C2)C(=O)N3CCC(C)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L04 compound treatment 0.297 -0.0164 -0.51 0.286 -0.026 -0.95 -1.032 -0.9585 3043523 ChemDiv3_016086 CCN1CCCC1CNC(=O)c2nnc(Cc3cccc(F)c3)o2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L05 compound treatment 0.271 -0.0424 -1.33 0.252 -0.06 -2.18 -2.4831 -0.9714 3124060 ChemDiv3_016087 CC1CCCCN1C(=O)Cn2nc(NC(=O)C3=CC(=NS(=O)(=O)N3C)c4ccc(C)cc4)cc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L06 compound treatment 0.277 -0.0364 -1.14 0.258 -0.054 -1.97 -2.1957 -0.9663 3043526 ChemDiv3_016088 Clc1ccc(Cn2ccn(Cc3ccccc3)c(=O)c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L07 compound treatment 0.307 -0.00638 -0.2 0.297 -0.015 -0.55 -0.5274 -0.9069 3042437 ChemDiv3_016089 CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2noc-3c2COc4ccccc34)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L08 compound treatment 0.26 -0.0534 -1.67 0.247 -0.065 -2.37 -2.8554 -0.9855 3042439 ChemDiv3_016090 CCc1ccc(NC(=O)c2n[nH]c-3c2CSc4ccccc34)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L09 compound treatment 0.291 -0.0224 -0.7 0.271 -0.041 -1.49 -1.551 -0.9405 3042440 ChemDiv3_016091 Cn1nc(C(=O)Nc2cccnc2)c3CSc4ccccc4-c31 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L10 compound treatment 0.31 -0.00338 -0.11 0.303 -0.009 -0.33 -0.3065 -0.89 3042441 ChemDiv3_016092 CC1CCCCN1C(=O)c2cccc3C(=O)CCSc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L11 compound treatment 0.275 -0.0384 -1.2 0.284 -0.028 -1.02 -1.5706 -0.9967 3042443 ChemDiv3_016093 COc1cccc(c1)C(=O)Nc2nn3c(COc4ccccc4)nnc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L12 compound treatment 0.308 -0.00538 -0.17 0.286 -0.026 -0.95 -0.7884 -0.82 3042444 ChemDiv3_016094 Cc1ccc(CCNC(=O)c2cccc3C(=O)CCSc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L13 compound treatment 0.288 -0.0254 -0.79 0.269 -0.043 -1.57 -1.669 -0.9506 3124061 ChemDiv3_016095 Cc1[nH]c(cc1C(=O)NCCCN2CCN(CC2)C3CCCCC3)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L14 compound treatment 0.314 6.25E-4 0.02 0.298 -0.014 -0.51 -0.3466 -0.6795 3042446 ChemDiv3_016096 CN1CCN(CCNC(=O)c2nc(no2)c3cccnc3)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L15 compound treatment 0.251 -0.0624 -1.95 0.266 -0.046 -1.67 -2.5655 -0.9971 3124062 ChemDiv3_016097 COc1ccc(Cl)cc1NC(=O)CSc2nc3nccnc3c(=O)n2Cc4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L16 compound treatment 0.313 -3.75E-4 -0.01 0.308 -0.004 -0.15 -0.1113 -0.7616 3042448 ChemDiv3_016098 CC1CN(C(=O)Nc2ccccc2)c3cc(C)ccc3O1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L17 compound treatment 0.3 -0.0134 -0.42 0.297 -0.015 -0.55 -0.6824 -0.9914 3124063 ChemDiv3_016099 CC(C)c1ccc(NC(=O)c2cc(cn2C)S(=O)(=O)N3CCCC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L18 compound treatment 0.3 -0.0134 -0.42 0.29 -0.022 -0.8 -0.8626 -0.9543 3042450 ChemDiv3_016100 CNC(=O)CCCc1cn(Cc2ccccc2Cl)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L19 compound treatment 0.304 -0.00938 -0.29 0.303 -0.009 -0.33 -0.4393 -0.9985 3124064 ChemDiv3_016101 COc1ccc(cc1)c2noc(n2)N3CCC(CC3)C(=O)Nc4cccc(OC)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L20 compound treatment 0.299 -0.0144 -0.45 0.294 -0.018 -0.66 -0.7817 -0.9832 3124065 ChemDiv3_016102 Oc1ccccc1c2cc(on2)C(=O)NCc3ccccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L21 compound treatment 0.31 -0.00338 -0.11 0.312 0.0 0.0 -0.0747 -0.7071 3042453 ChemDiv3_016103 CCN(C(=O)Cc1noc2ccccc12)c3cc(OC)ccc3OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L22 compound treatment 0.307 -0.00638 -0.2 0.31 -0.002 -0.07 -0.1926 -0.9066 3124066 ChemDiv3_016104 OC(=O)c1cc(c2cccc(O)c2)c3c(n[nH]c3n1)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L23 mock treatment 0.311 -0.00238 -0.07 0.305 -0.007 -0.25 -0.2328 -0.8769 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 L24 positive control 0.015 -0.298 -9.34 0.013 -0.299 -10.89 -14.3049 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M01 compound treatment 0.302 -0.0114 -0.36 0.296 -0.016 -0.58 -0.6638 -0.9721 3042455 ChemDiv3_016105 O=C(Cc1ccccc1)NCc2nc(no2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M02 compound treatment 0.273 -0.0404 -1.26 0.256 -0.056 -2.04 -2.3358 -0.9736 3124067 ChemDiv3_016106 CCc1ccc(NC(=O)Nc2nnc(s2)N(C)Cc3ccccc3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M03 compound treatment 0.294 -0.0194 -0.61 0.261 -0.051 -1.86 -1.7421 -0.8917 3124068 ChemDiv3_016107 O=C(CC(c1ccccc1)c2ccccc2)NCc3nc(no3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M04 compound treatment 0.287 -0.0264 -0.83 0.27 -0.042 -1.53 -1.6654 -0.9582 3042457 ChemDiv3_016108 CC1CCCCN1CCCNC(=O)Cn2ncc3ccc(Cl)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M05 compound treatment 0.311 -0.00238 -0.07 0.299 -0.013 -0.47 -0.3873 -0.8083 3124069 ChemDiv3_016109 CC1CCN(CC1)c2nc(Cc3ccc(Cl)cc3Cl)nc4n(C)nnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M06 compound treatment 0.297 -0.0164 -0.51 0.297 -0.015 -0.55 -0.7488 -0.9995 3042459 ChemDiv3_016110 O=C(CCC(=O)n1ncc2ccccc12)NC3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M07 compound treatment 0.302 -0.0114 -0.36 0.287 -0.025 -0.91 -0.8955 -0.9162 3124070 ChemDiv3_016111 CC(C)Cn1c(nc2ccccc12)C(O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M08 compound treatment 0.272 -0.0414 -1.3 0.252 -0.06 -2.18 -2.4609 -0.9689 3124071 ChemDiv3_016112 CCCC1N(CCn2c(C)ccc12)C(=O)Nc3cc(Cl)ccc3C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M09 compound treatment 0.296 -0.0174 -0.54 0.288 -0.024 -0.87 -1.0026 -0.974 3042461 ChemDiv3_016113 C=CCc1ccccc1OCc2nc3ccccc3[nH]2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M10 compound treatment 0.287 -0.0264 -0.83 0.291 -0.021 -0.76 -1.1247 -0.9993 3124072 ChemDiv3_016114 CC1CCCN(C1)c2nnc(NC(=O)NCc3ccc(C)cc3)s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M11 compound treatment 0.297 -0.0164 -0.51 0.295 -0.017 -0.62 -0.8003 -0.9956 3042529 ChemDiv3_016115 Clc1ccc(cc1)c2cnnc(n2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M12 compound treatment 0.26 -0.0534 -1.67 0.263 -0.049 -1.78 -2.4434 -0.9995 3124182 ChemDiv3_016116 CCN1C(=O)c2ccccc2Sc3ccc(NC(=O)N4CCCCC4)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M13 compound treatment 0.31 -0.00338 -0.11 0.308 -0.004 -0.15 -0.1777 -0.9876 3043363 ChemDiv3_016117 COC(=O)c1ccccc1NC(=O)Cn2c(CCC(=O)O)ccc2c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M14 compound treatment 0.321 0.00762 0.24 0.312 0.0 0.0 0.1688 0.7071 3043365 ChemDiv3_016118 O=C(CCSCc1cnn(c1n2cccc2)c3ccccc3)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M15 compound treatment 0.313 -3.75E-4 -0.01 0.31 -0.002 -0.07 -0.0598 -0.8107 3043366 ChemDiv3_016119 C=CCNc1cc(nc2nncn12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M16 compound treatment 0.271 -0.0424 -1.33 0.262 -0.05 -1.82 -2.2256 -0.9879 3043368 ChemDiv3_016120 CC1CCCC(NC2=NS(=O)(=O)C(=C2C)c3ccc(C)cc3)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M17 compound treatment 0.31 -0.00338 -0.11 0.315 0.003 0.11 0.0025 0.0165 3043369 ChemDiv3_016121 c1ccc(cc1)c2nnn(n2)c3cnc4ccccc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M18 compound treatment 0.315 0.00162 0.05 0.317 0.005 0.18 0.1647 0.8713 3043371 ChemDiv3_016122 O=C(CCC(=O)N1CCOc2ccccc12)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M19 compound treatment 0.312 -0.00138 -0.04 0.315 0.003 0.11 0.0468 0.3985 3124183 ChemDiv3_016123 O=c1c2CN(Cc3ccccc3)CCc2[nH]c4nncn14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M20 compound treatment 0.309 -0.00438 -0.14 0.307 -0.005 -0.18 -0.2256 -0.9902 3043373 ChemDiv3_016124 O=C(NCc1ccccc1)C2CCCN2c3nnc(s3)N4CCCC4=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M21 compound treatment 0.306 -0.00738 -0.23 0.306 -0.006 -0.22 -0.3178 -0.9996 3124184 ChemDiv3_016125 COc1ccc(cc1)c2noc(CN(C(C)C)C(=O)Nc3cccc(C)c3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M22 compound treatment 0.302 -0.0114 -0.36 0.307 -0.005 -0.18 -0.3806 -0.9514 3124185 ChemDiv3_016126 CC1CCCCN1C(=O)C2=CC(=NS(=O)(=O)N2C)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M23 mock treatment 0.311 -0.00238 -0.07 0.313 0.001 0.04 -0.0268 -0.3241 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 M24 positive control 0.014 -0.299 -9.37 0.015 -0.297 -10.81 -14.2756 -0.9975 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N01 compound treatment 0.301 -0.0124 -0.39 0.302 -0.01 -0.36 -0.5315 -0.9995 3043375 ChemDiv3_016127 CCN1CCN(CC1)C(=O)C2=CC(=NS(=O)(=O)N2C)c3ccc(OC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N02 compound treatment 0.283 -0.0304 -0.95 0.271 -0.041 -1.49 -1.7282 -0.9763 3124186 ChemDiv3_016128 CCN1CCN(Cc2ccc(NC(=O)Cc3noc4ccccc34)cc2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N03 compound treatment 0.291 -0.0224 -0.7 0.274 -0.038 -1.38 -1.4738 -0.9503 3043377 ChemDiv3_016129 CN1C(=CC(=NS1(=O)=O)c2ccco2)C(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N04 compound treatment 0.307 -0.00638 -0.2 0.304 -0.008 -0.29 -0.3471 -0.983 3124187 ChemDiv3_016130 CCCNC(=O)c1nnc(Cc2ccc(OC)c(OC)c2)o1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N05 compound treatment 0.303 -0.0104 -0.32 0.294 -0.018 -0.66 -0.6932 -0.9476 3043379 ChemDiv3_016131 COC(=O)c1cc(cn1C)S(=O)(=O)NC(C)(C)C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N06 compound treatment 0.297 -0.0164 -0.51 0.3 -0.012 -0.44 -0.6715 -0.9968 3043440 ChemDiv3_016132 NS(=O)(=O)c1ccc(CCn2ccn(CC(=O)NCCC3=CCCCC3)c(=O)c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N07 compound treatment 0.276 -0.0374 -1.17 0.257 -0.055 -2.0 -2.2436 -0.9673 3043442 ChemDiv3_016133 CSc1cccc(NC(=O)c2noc-3c2CSc4ccccc34)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N08 compound treatment 0.259 -0.0544 -1.7 0.272 -0.04 -1.46 -2.2338 -0.997 3043443 ChemDiv3_016134 COc1ccc(NC(=O)c2sc3nc4CCCCCn4c(=O)c3c2C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N09 compound treatment 0.254 -0.0594 -1.86 0.244 -0.068 -2.48 -3.0655 -0.99 3043444 ChemDiv3_016135 COc1cc2CCN(C(C)c2cc1OC)C(=O)c3nn(C)c-4c3CSc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N10 compound treatment 0.313 -3.75E-4 -0.01 0.322 0.01 0.36 0.2492 0.6839 3043446 ChemDiv3_016136 CC1CCN(CC1)C(=O)c2cccc3C(=O)CCSc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N11 compound treatment 0.289 -0.0244 -0.76 0.291 -0.021 -0.76 -1.0804 -1.0 3043447 ChemDiv3_016137 O=C(Cc1ccccc1)Nc2nn3c(COc4ccccc4)nnc3s2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N12 compound treatment 0.297 -0.0164 -0.51 0.305 -0.007 -0.25 -0.5428 -0.9479 3124188 ChemDiv3_016138 CC1CCCCC1NC(=O)c2cccc3C(=O)CCSc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N13 compound treatment 0.305 -0.00838 -0.26 0.293 -0.019 -0.69 -0.6746 -0.9118 3043450 ChemDiv3_016139 Cc1cccc(Cn2nc(Cc3cccnc3)c4ccccc4c2=O)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N14 compound treatment 0.309 -0.00438 -0.14 0.31 -0.002 -0.07 -0.1484 -0.9563 3124189 ChemDiv3_016140 O=C(C1CCN(CC1)C(=O)N2CCOc3ccccc23)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N15 compound treatment 0.307 -0.00638 -0.2 0.296 -0.016 -0.58 -0.5531 -0.8981 3043451 ChemDiv3_016141 CN(c1cccc(C)c1)S(=O)(=O)c2ccc3N(C)C(=O)C(C)(C)c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N16 compound treatment 0.278 -0.0354 -1.11 0.261 -0.051 -1.86 -2.0964 -0.9695 3042463 ChemDiv3_016142 CCOc1ccccc1NC(=O)N2CCOc3ccc(Cl)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N17 compound treatment 0.302 -0.0114 -0.36 0.305 -0.007 -0.25 -0.4321 -0.9865 3124190 ChemDiv3_016143 CN(C(=O)c1cc(cn1C)S(=O)(=O)N2CCCC2)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N18 compound treatment 0.301 -0.0124 -0.39 0.3 -0.012 -0.44 -0.583 -0.9982 3124191 ChemDiv3_016144 CCN1CCCC1CNC(=O)c2ccc3c(c2)sc4nc(cn43)c5cccc(OC)c5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N19 compound treatment 0.311 -0.00238 -0.07 0.311 -0.001 -0.04 -0.0783 -0.946 3043454 ChemDiv3_016145 COc1ccc(cc1)c2noc(n2)N3CCC(CC3)C(=O)N(C)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N20 compound treatment 0.305 -0.00838 -0.26 0.299 -0.013 -0.47 -0.5201 -0.9612 3124192 ChemDiv3_016146 O=C1COc2cc(ccc2N1)S(=O)(=O)N3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N21 compound treatment 0.296 -0.0174 -0.54 0.286 -0.026 -0.95 -1.0541 -0.9654 3043456 ChemDiv3_016147 Clc1ccc(CCNC(=O)Cc2noc3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N22 compound treatment 0.301 -0.0124 -0.39 0.294 -0.018 -0.66 -0.7375 -0.9686 3124193 ChemDiv3_016148 CN1C(C(C(=O)NCCCN2CCCCC2)c3ccccc3C1=O)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N23 mock treatment 0.304 -0.00938 -0.29 0.309 -0.003 -0.11 -0.2848 -0.9093 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 N24 positive control 0.011 -0.302 -9.47 0.015 -0.297 -10.81 -14.342 -0.9978 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O01 compound treatment 0.292 -0.0214 -0.67 0.292 -0.02 -0.73 -0.9882 -0.9991 3043458 ChemDiv3_016149 COc1ccc(cc1)c2noc(CNC(=O)COc3ccccc3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O02 compound treatment 0.303 -0.0104 -0.32 0.3 -0.012 -0.44 -0.5387 -0.9894 3124194 ChemDiv3_016150 Cc1ccc2cnn(CCCC(=O)NCc3ccccc3)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O03 compound treatment 0.281 -0.0324 -1.01 0.271 -0.041 -1.49 -1.7725 -0.9822 3124195 ChemDiv3_016151 O=C(CCC1CCCC1)NCc2nc(no2)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O04 compound treatment 0.265 -0.0484 -1.51 0.255 -0.057 -2.08 -2.5387 -0.988 3043460 ChemDiv3_016152 CC1CCCC(NC(=O)Cn2ncc3c(Cl)cccc23)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O05 compound treatment 0.306 -0.00738 -0.23 0.304 -0.008 -0.29 -0.3693 -0.9934 3124196 ChemDiv3_016153 C1CC2CN(CCN2C1)c3ncnc4[nH]cnc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O06 compound treatment 0.289 -0.0244 -0.76 0.282 -0.03 -1.09 -1.3121 -0.9846 3124197 ChemDiv3_016154 Cc1ccc2n(ncc2c1)C(=O)CCCC(=O)NC3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O07 compound treatment 0.304 -0.00938 -0.29 0.302 -0.01 -0.36 -0.4651 -0.9943 1544850 ChemDiv3_016155 CC(C)n1c(nc2ccccc12)C(O)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O08 compound treatment 0.269 -0.0444 -1.39 0.271 -0.041 -1.49 -2.0382 -0.9994 3124198 ChemDiv3_016156 CCCCN(C)c1nnc(NC(=O)Nc2cccc(C)c2)s1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O09 compound treatment 0.281 -0.0324 -1.01 0.27 -0.042 -1.53 -1.7982 -0.9801 3042464 ChemDiv3_016157 CC(C)n1c(COc2cc(C)ccc2C)nc3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O10 compound treatment 0.3 -0.0134 -0.42 0.298 -0.014 -0.51 -0.6566 -0.9952 3042466 ChemDiv3_016158 Fc1ccc(CN2C(=O)c3ccccc3OC42CCN(CC4)C(=O)NC5CCCC5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O11 compound treatment 0.307 -0.00638 -0.2 0.31 -0.002 -0.07 -0.1926 -0.9066 3042467 ChemDiv3_016159 O=C(CCCc1nc(no1)c2ccccc2)N3CCOCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O12 compound treatment 0.252 -0.0614 -1.92 0.245 -0.067 -2.44 -3.084 -0.993 3042469 ChemDiv3_016160 CCN1C(=O)c2ccccc2Sc3ccc(NC(=O)NCc4ccccc4)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O13 compound treatment 0.305 -0.00838 -0.26 0.29 -0.022 -0.8 -0.7519 -0.892 3042470 ChemDiv3_016161 COc1cccc(c1)c2noc(n2)C(C)Oc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O14 compound treatment 0.295 -0.0184 -0.58 0.287 -0.025 -0.91 -1.0505 -0.9755 3124199 ChemDiv3_016162 O=C(CCSCc1cnn(c1n2cccc2)c3ccccc3)NCc4ccc5OCOc5c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O15 compound treatment 0.301 -0.0124 -0.39 0.29 -0.022 -0.8 -0.8404 -0.9445 3042472 ChemDiv3_016163 C(Cc1ccccc1)Nc2cc(nc3nncn23)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O16 compound treatment 0.288 -0.0254 -0.79 0.288 -0.024 -0.87 -1.1798 -0.9989 3124200 ChemDiv3_016164 CC1CN(CCN1c2cccc(C)c2)C(=O)CCC(=O)N3CCOc4ccc(Cl)cc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O17 compound treatment 0.311 -0.00238 -0.07 0.303 -0.009 -0.33 -0.2843 -0.8461 3042474 ChemDiv3_016165 CCc1nonc1NC(=O)c2ccc(C)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O18 compound treatment 0.305 -0.00838 -0.26 0.305 -0.007 -0.25 -0.3657 -0.9999 3124201 ChemDiv3_016166 Clc1ccccc1NC(=O)CCC(=O)N2CCOc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O19 compound treatment 0.314 6.25E-4 0.02 0.315 0.003 0.11 0.0911 0.8207 3042476 ChemDiv3_016167 Cc1cc(N2CCCC(C2)C(=O)O)n3cnnc3n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O20 compound treatment 0.286 -0.0274 -0.86 0.294 -0.018 -0.66 -1.0696 -0.9912 3124202 ChemDiv3_016168 CCOc1ccc(NC(=O)C2CCCN2c3nnc(s3)N4CCCC4=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O21 compound treatment 0.312 -0.00138 -0.04 0.315 0.003 0.11 0.0468 0.3985 3042478 ChemDiv3_016169 COc1ccc(cc1OC)c2noc(CN(C(C)C)C(=O)NC3CCCCC3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O22 compound treatment 0.263 -0.0504 -1.58 0.259 -0.053 -1.93 -2.48 -0.995 3124203 ChemDiv3_016170 CN1C(=CC(=NS1(=O)=O)c2ccc(C)cc2)C(=O)N3CCc4ccccc4C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O23 mock treatment 0.309 -0.00438 -0.14 0.309 -0.003 -0.11 -0.1741 -0.9937 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 O24 positive control 0.019 -0.294 -9.22 0.015 -0.297 -10.81 -14.1649 -0.9968 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P01 compound treatment 0.291 -0.0224 -0.7 0.293 -0.019 -0.69 -0.9846 -1.0 3124204 ChemDiv3_016171 COc1ccc(cc1)C2=NS(=O)(=O)N(C)C(=C2)C(=O)N3CCC(CC3)C(=O)N 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P02 compound treatment 0.296 -0.0174 -0.54 0.286 -0.026 -0.95 -1.0541 -0.9654 3042480 ChemDiv3_016172 CC(NC(=O)Cc1noc2ccccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P03 compound treatment 0.291 -0.0224 -0.7 0.289 -0.023 -0.84 -1.0876 -0.9961 3124205 ChemDiv3_016173 CC(C)NC(=O)C1=CC(=NS(=O)(=O)N1C)c2ccco2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P04 compound treatment 0.305 -0.00838 -0.26 0.299 -0.013 -0.47 -0.5201 -0.9612 3042482 ChemDiv3_016174 COc1ccc(Cc2nnc(o2)C(=O)N3CCN(CC3)c4ccccc4OC)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P05 compound treatment 0.297 -0.0164 -0.51 0.297 -0.015 -0.55 -0.7488 -0.9995 3124206 ChemDiv3_016175 COC(=O)c1cc(cn1C)S(=O)(=O)NC2CCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P06 compound treatment 0.302 -0.0114 -0.36 0.285 -0.027 -0.98 -0.947 -0.9057 3124207 ChemDiv3_016176 Cc1ccc(CNC(=O)Cn2ccn(Cc3ccccc3)c(=O)c2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P07 compound treatment 0.278 -0.0354 -1.11 0.268 -0.044 -1.6 -1.9161 -0.9838 3042484 ChemDiv3_016177 Cc1cccc(CCNC(=O)c2nn(C)c-3c2COc4ccccc34)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P08 compound treatment 0.308 -0.00538 -0.17 0.305 -0.007 -0.25 -0.2992 -0.9797 3124208 ChemDiv3_016178 CN1CCN(CCNC(=O)c2sc3nc4CCCCCn4c(=O)c3c2C)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P09 compound treatment 0.255 -0.0584 -1.83 0.242 -0.07 -2.55 -3.0948 -0.9867 3042487 ChemDiv3_016179 Cn1nc(C(=O)NCCc2ccsc2)c3CSc4ccccc4-c31 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P10 compound treatment 0.288 -0.0254 -0.79 0.277 -0.035 -1.27 -1.463 -0.9741 3124209 ChemDiv3_016180 CCc1ccc(NC(=O)c2cccc3C(=O)CCSc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P11 compound treatment 0.297 -0.0164 -0.51 0.298 -0.014 -0.51 -0.723 -1.0 3124210 ChemDiv3_016181 O=C(CCc1ccccc1)Nc2nn3c(nnc3s2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P12 compound treatment 0.302 -0.0114 -0.36 0.296 -0.016 -0.58 -0.6638 -0.9721 3042489 ChemDiv3_016182 O=C(NCc1ccccc1)c2cccc3C(=O)CCSc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P13 compound treatment 0.301 -0.0124 -0.39 0.3 -0.012 -0.44 -0.583 -0.9982 3042531 ChemDiv3_016183 CCOC(=O)CSc1nc2nccnc2c(=O)n1Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P14 compound treatment 0.308 -0.00538 -0.17 0.308 -0.004 -0.15 -0.222 -0.9974 3042533 ChemDiv3_016184 CNC(=O)C1CCN(CC1)C(=O)N2CCOc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P15 compound treatment 0.272 -0.0414 -1.3 0.262 -0.05 -1.82 -2.2035 -0.9861 3042534 ChemDiv3_016185 CN1CCOc2cc(ccc12)S(=O)(=O)NCCc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P16 compound treatment 0.303 -0.0104 -0.32 0.294 -0.018 -0.66 -0.6932 -0.9476 3042536 ChemDiv3_016186 Cc1cccc(NC(=O)N2CCOc3ccc(Cl)cc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P17 compound treatment 0.311 -0.00238 -0.07 0.309 -0.003 -0.11 -0.1298 -0.9824 3042537 ChemDiv3_016187 Cn1cc(cc1C(=O)NCc2ccccc2)S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P18 compound treatment 0.311 -0.00238 -0.07 0.314 0.002 0.07 -0.0011 -0.0105 3042538 ChemDiv3_016188 COc1ccc(cc1OC)c2cc(on2)C(=O)NC(C)(C)CO 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P19 compound treatment 0.306 -0.00738 -0.23 0.308 -0.004 -0.15 -0.2663 -0.9753 3042540 ChemDiv3_016189 COc1ccc(cc1)c2noc(n2)N3CCC(CC3)C(=O)NCc4cccc(Cl)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P20 compound treatment 0.307 -0.00638 -0.2 0.299 -0.013 -0.47 -0.4759 -0.9263 3042541 ChemDiv3_016190 O=C1COc2cc(ccc2N1)S(=O)(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P21 compound treatment 0.281 -0.0324 -1.01 0.278 -0.034 -1.24 -1.5922 -0.9951 3124324 ChemDiv3_016191 CCc1cccc(NC(=O)Cc2noc3ccccc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P22 compound treatment 0.313 -3.75E-4 -0.01 0.311 -0.001 -0.04 -0.0341 -0.89 3124325 ChemDiv3_016192 CCC(C)NC(=O)C1C(N(CCOC)C(=O)c2ccccc12)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P23 mock treatment 0.309 -0.00438 -0.14 0.311 -0.001 -0.04 -0.1226 -0.865 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2046 P24 positive control 0.018 -0.295 -9.25 0.016 -0.296 -10.78 -14.1613 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A01 compound treatment 0.309 -0.00419 -0.13 0.31 -0.004 -0.15 -0.1957 -0.9986 3124326 ChemDiv3_016193 COCCN1C(C(C(=O)NCC2CCCO2)c3ccccc3C1=O)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A02 compound treatment 0.307 -0.00619 -0.19 0.315 0.001 0.04 -0.1113 -0.5643 3042544 ChemDiv3_016194 O=C(CCn1c(=O)c2cccn2c3cccnc13)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A03 compound treatment 0.314 8.12E-4 0.03 0.326 0.012 0.44 0.327 0.747 3042545 ChemDiv3_016195 COc1cccc(c1)n2cc(C(=O)N(C)c3ccccc3)c4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A04 compound treatment 0.315 0.00181 0.06 0.305 -0.009 -0.33 -0.1916 -0.5761 3124327 ChemDiv3_016196 CCc1ccccc1NC(=O)CCC(=O)N2CCSc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A05 compound treatment 0.279 -0.0342 -1.07 0.262 -0.052 -1.89 -2.0958 -0.9636 3124328 ChemDiv3_016197 Cc1cccc(CCNC(=O)C2CCN(CC2)S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A06 compound treatment 0.294 -0.0192 -0.6 0.309 -0.005 -0.18 -0.5536 -0.8818 3042547 ChemDiv3_016198 CCn1cc(CCC(=O)NC2CCCC(C)C2C)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A07 compound treatment 0.277 -0.0362 -1.13 0.274 -0.04 -1.46 -1.8311 -0.9923 3124329 ChemDiv3_016199 Fc1ccc(NC(=O)Nc2noc-3c2COc4ccccc34)c(F)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A08 compound treatment 0.331 0.0178 0.56 0.318 0.004 0.15 0.4974 0.8628 3042549 ChemDiv3_016200 Fc1ccc(Cn2cc(CCC(=O)N3CCOCC3)c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A09 compound treatment 0.283 -0.0302 -0.95 0.292 -0.022 -0.8 -1.2348 -0.9966 3124330 ChemDiv3_016201 Cc1ccc2OCc3c(noc3-c2c1)C(=O)NCCN4CCc5ccccc5C4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A10 compound treatment 0.317 0.00381 0.12 0.326 0.012 0.44 0.3934 0.8685 3124331 ChemDiv3_016202 COc1ccc(cc1)c2noc(CC(=O)N3CCC(C)CC3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A11 compound treatment 0.317 0.00381 0.12 0.313 -0.001 -0.04 0.0587 0.4701 3042552 ChemDiv3_016203 Cc1cc2NC(=O)COc2cc1S(=O)(=O)CCC(=O)NCc3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A12 compound treatment 0.333 0.0198 0.62 0.337 0.023 0.84 1.0309 0.9891 3124332 ChemDiv3_016204 Cc1nc2ccc(cc2s1)S(=O)(=O)CCC(=O)N3CCN(Cc4ccccc4)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A13 compound treatment 0.309 -0.00419 -0.13 0.309 -0.005 -0.18 -0.2215 -0.987 3124333 ChemDiv3_016205 CC1Sc2cc(ccc2NC1=O)S(=O)(=O)CCC(=O)N(C)c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A14 compound treatment 0.311 -0.00219 -0.07 0.317 0.003 0.11 0.0288 0.2234 3042554 ChemDiv3_016206 CN(C1CCCCC1)S(=O)(=O)c2c(C)nc3sccn3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A15 compound treatment 0.324 0.0108 0.34 0.327 0.013 0.47 0.5741 0.9865 3042555 ChemDiv3_016207 CCN(c1cccc(C)c1)S(=O)(=O)c2c[nH]c(c2)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A16 compound treatment 0.312 -0.00119 -0.04 0.318 0.004 0.15 0.0767 0.5102 3042595 ChemDiv3_016208 O=C(NCc1noc2ccccc12)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A17 compound treatment 0.24 -0.0732 -2.29 0.22 -0.094 -3.42 -4.0407 -0.981 3042596 ChemDiv3_016209 Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c3ccc4[nH]c(nc4c3)c5ccccc5)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A18 compound treatment 0.293 -0.0202 -0.63 0.303 -0.011 -0.4 -0.7302 -0.9758 3042598 ChemDiv3_016210 O=C(NCc1noc2ccccc12)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A19 compound treatment 0.323 0.00981 0.31 0.317 0.003 0.11 0.2945 0.9031 3042600 ChemDiv3_016211 O=C(NCCCc1ccccc1)C2CCCN(C2)S(=O)(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A20 compound treatment 0.325 0.0118 0.37 0.32 0.006 0.22 0.416 0.9684 3042601 ChemDiv3_016212 CCc1cccc(NC(=O)C2CCCN2S(=O)(=O)c3ccc4N(C(C)Cc4c3)C(=O)C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A21 compound treatment 0.213 -0.1 -3.14 0.22 -0.094 -3.42 -4.6386 -0.9991 3042603 ChemDiv3_016213 Cc1c(oc2ccc3OC(C)(C)CC(=O)c3c12)C(=O)Nc4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A22 compound treatment 0.325 0.0118 0.37 0.316 0.002 0.07 0.313 0.8304 3124334 ChemDiv3_016214 CC1CCN(CC1)S(=O)(=O)c2ccc3N(CC(=O)Nc4nc(C)cs4)C(=O)COc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A23 mock treatment 0.313 -1.88E-4 -0.01 0.327 0.013 0.47 0.3306 0.6983 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 A24 positive control 0.018 -0.295 -9.24 0.018 -0.296 -10.78 -14.1571 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B01 compound treatment 0.298 -0.0152 -0.48 0.302 -0.012 -0.44 -0.6452 -0.9991 3124335 ChemDiv3_016215 Cc1ccc(NC(=O)C2CCCN(C2)S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)nc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B02 compound treatment 0.3 -0.0132 -0.41 0.298 -0.016 -0.58 -0.7039 -0.9858 3042605 ChemDiv3_016216 Cc1cc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)no1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B03 compound treatment 0.308 -0.00519 -0.16 0.306 -0.008 -0.29 -0.3208 -0.962 3124336 ChemDiv3_016217 CC(C)CCn1c(=O)c2sccc2n3c(CCCC(=O)N4CCCC4)nnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B04 compound treatment 0.302 -0.0112 -0.35 0.299 -0.015 -0.55 -0.6339 -0.977 3042607 ChemDiv3_016218 Cn1cc(NC(=O)NCCc2ccsc2)c3ccccc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B05 compound treatment 0.311 -0.00219 -0.07 0.308 -0.006 -0.22 -0.2029 -0.8863 3124337 ChemDiv3_016219 CCn1cc(c(=O)c2cc(F)c(cc12)N3CCOCC3)S(=O)(=O)c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B06 compound treatment 0.328 0.0148 0.46 0.331 0.017 0.62 0.7657 0.9899 3042609 ChemDiv3_016220 Clc1ccc(CC(=O)Nc2ccc(cc2)c3nnc4CCCCCn34)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B07 compound treatment 0.307 -0.00619 -0.19 0.301 -0.013 -0.47 -0.4717 -0.9223 3124338 ChemDiv3_016221 CCCNC(=O)C1CCCN(C1)c2nn3cc(nc3s2)c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B08 compound treatment 0.313 -1.88E-4 -0.01 0.307 -0.007 -0.25 -0.1844 -0.7232 3124339 ChemDiv3_016222 CN(C(=O)CCS(=O)(=O)c1ccc2N(CCc2c1)C(=O)C)c3ccc(C)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B09 compound treatment 0.298 -0.0152 -0.48 0.3 -0.014 -0.51 -0.6967 -0.9994 3042612 ChemDiv3_016223 CCOC(=O)c1cccc(NC(=O)N2CCC(CN3CCCCC3)CC2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B10 compound treatment 0.345 0.0318 1.0 0.31 -0.004 -0.15 0.6014 0.5974 3124340 ChemDiv3_016224 CN(C1CCCCC1)C(=O)c2nc(c3ccc(Cl)cc3)n4CCCCCc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B11 compound treatment 0.296 -0.0172 -0.54 0.316 0.002 0.07 -0.3291 -0.6059 3042613 ChemDiv3_016225 COc1cc(OC)c(NC(=O)N2CCC(CN3CCc4ccccc4C3)CC2)cc1Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B12 compound treatment 0.312 -0.00119 -0.04 0.314 0.0 0.0 -0.0263 -0.7071 3124341 ChemDiv3_016226 Clc1ccccc1CNC(=O)C2CCCN(C2)c3ncnc4n5CCCCCc5nc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B13 compound treatment 0.271 -0.0422 -1.32 0.279 -0.035 -1.27 -1.8353 -0.9998 3124342 ChemDiv3_016227 CCN1CCC(CC1)N(Cc2cccc(OC)c2)C(=O)Nc3ccc(CC)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B14 compound treatment 0.33 0.0168 0.53 0.306 -0.008 -0.29 0.1663 0.2764 3042616 ChemDiv3_016228 CCc1ccc(NC(=O)c2cnc(SC)nc2C)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B15 compound treatment 0.304 -0.00919 -0.29 0.324 0.01 0.36 0.054 0.1164 3042663 ChemDiv3_016229 CCN(Cc1ccccc1)C(=O)Cn2c(SCc3ccc(F)cc3)nc4cccnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B16 compound treatment 0.289 -0.0242 -0.76 0.241 -0.073 -2.66 -2.4151 -0.8738 3042665 ChemDiv3_016230 Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B17 compound treatment 0.316 0.00281 0.09 0.309 -0.005 -0.18 -0.0665 -0.3286 3042666 ChemDiv3_016231 Cc1ccc2Oc3ncccc3C(=O)N(CC(=O)N4CCOCC4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B18 compound treatment 0.314 8.12E-4 0.03 0.321 0.007 0.25 0.1982 0.7738 3042668 ChemDiv3_016232 COC(=O)CN1C(=O)COc2cc(ccc12)S(=O)(=O)NCc3ccc(Cl)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B19 compound treatment 0.2 -0.113 -3.54 0.202 -0.112 -4.08 -5.3899 -0.9976 3042669 ChemDiv3_016233 O=S(=O)(N1CCCc2ccccc12)c3ccc4[nH]c5CCCCc5c4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B20 compound treatment 0.302 -0.0112 -0.35 0.295 -0.019 -0.69 -0.7369 -0.9503 3042671 ChemDiv3_016234 O=C1N(CCc2ccc(cc2)S(=O)(=O)NCCc3ccccc3)C(=O)c4ncccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B21 compound treatment 0.303 -0.0102 -0.32 0.308 -0.006 -0.22 -0.3801 -0.983 3124343 ChemDiv3_016235 CSc1cccc(NC(=O)CC(C)S(=O)(=O)c2ccc3NC(=O)COc3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B22 compound treatment 0.329 0.0158 0.5 0.307 -0.007 -0.25 0.1699 0.3051 3042672 ChemDiv3_016236 O=C1N(Cc2ccc(cc2)S(=O)(=O)N3CCCCC3)C(=O)c4ncccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B23 mock treatment 0.314 8.12E-4 0.03 0.334 0.02 0.73 0.5329 0.7314 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 B24 positive control 0.016 -0.297 -9.31 0.016 -0.298 -10.85 -14.2529 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C01 compound treatment 0.309 -0.00419 -0.13 0.308 -0.006 -0.22 -0.2472 -0.9702 3124344 ChemDiv3_016237 COCCN1C(C(C(=O)Nc2ccc(cc2)C(=O)OC)c3ccccc3C1=O)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C02 compound treatment 0.309 -0.00419 -0.13 0.306 -0.008 -0.29 -0.2987 -0.935 3042674 ChemDiv3_016238 O=C(CCn1c(=O)c2cccn2c3cccnc13)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C03 compound treatment 0.221 -0.0922 -2.89 0.232 -0.082 -2.99 -4.1525 -0.9999 3124345 ChemDiv3_016239 CCOc1ccccc1CNC(=O)c2cn(c3cccc(OC)c3)c(=O)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C04 compound treatment 0.315 0.00181 0.06 0.309 -0.005 -0.18 -0.0886 -0.4646 3124346 ChemDiv3_016240 O=C(CCC(=O)N1CCSc2ccccc12)NCC3CCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C05 compound treatment 0.313 -1.88E-4 -0.01 0.308 -0.006 -0.22 -0.1586 -0.7258 3042677 ChemDiv3_016241 CC(=O)N1CCSc2cc(ccc12)S(=O)(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C06 compound treatment 0.293 -0.0202 -0.63 0.297 -0.017 -0.62 -0.8847 -0.9999 3124347 ChemDiv3_016242 CCOc1ccccc1CNC(=O)CCc2cn(CC)c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C07 compound treatment 0.26 -0.0532 -1.67 0.267 -0.047 -1.71 -2.3878 -0.9999 3042679 ChemDiv3_016243 COc1ccccc1CNC(=O)Nc2noc-3c2COc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C08 compound treatment 0.3 -0.0132 -0.41 0.296 -0.018 -0.66 -0.7554 -0.9752 3124348 ChemDiv3_016244 Fc1ccc(Cn2cc(CCC(=O)NC3CCCC3)c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C09 compound treatment 0.254 -0.0592 -1.85 0.221 -0.093 -3.39 -3.705 -0.9598 3124349 ChemDiv3_016245 COc1cc2CCN(C(C)c2cc1OC)C(=O)c3noc-4c3COc5ccc(C)cc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C10 compound treatment 0.316 0.00281 0.09 0.311 -0.003 -0.11 -0.015 -0.1067 3042682 ChemDiv3_016246 CCN(CC)C(=O)Cc1nc(no1)c2ccc(OC)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C11 compound treatment 0.306 -0.00719 -0.23 0.307 -0.007 -0.25 -0.3394 -0.9981 3124459 ChemDiv3_016247 Clc1ccccc1CNC(=O)CCS(=O)(=O)c2ccc3NC(=O)COc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C12 compound treatment 0.313 -1.88E-4 -0.01 0.318 0.004 0.15 0.0988 0.6781 3042683 ChemDiv3_016248 CSc1cccc(NC(=O)CCS(=O)(=O)c2ccc3nc(C)sc3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C13 compound treatment 0.311 -0.00219 -0.07 0.316 0.002 0.07 0.0031 0.0306 3124460 ChemDiv3_016249 COC(=O)c1cc(c[nH]1)S(=O)(=O)Nc2ccc(OC)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C14 compound treatment 0.313 -1.88E-4 -0.01 0.312 -0.002 -0.07 -0.0556 -0.7616 3042685 ChemDiv3_016250 Cc1nc2sccn2c(=O)c1S(=O)(=O)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C15 compound treatment 0.312 -0.00119 -0.04 0.312 -0.002 -0.07 -0.0778 -0.9513 3124461 ChemDiv3_016251 COC(=O)c1cc(c[nH]1)S(=O)(=O)N(C)C2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C16 compound treatment 0.315 0.00181 0.06 0.343 0.029 1.06 0.7868 0.744 3042687 ChemDiv3_016252 CN(C(=O)NCc1noc2ccccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C17 compound treatment 0.247 -0.0662 -2.07 0.25 -0.064 -2.33 -3.1133 -0.9983 3124462 ChemDiv3_016253 CN(CC(=O)NCc1ccccc1)S(=O)(=O)c2ccc3[nH]c(nc3c2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C18 compound treatment 0.319 0.00581 0.18 0.304 -0.01 -0.36 -0.1288 -0.3163 3124463 ChemDiv3_016254 Cc1nn(c2ccc(C)cc2)c3nc(cc(C)c13)C(=O)NCc4ccc(CN5CCOCC5)o4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C19 compound treatment 0.312 -0.00119 -0.04 0.309 -0.005 -0.18 -0.155 -0.8343 3124464 ChemDiv3_016255 COc1ccc2c(CNCC3CCCO3)c(C(=O)O)n(Cc4ccc(C)cc4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C20 compound treatment 0.312 -0.00119 -0.04 0.309 -0.005 -0.18 -0.155 -0.8343 3043406 ChemDiv3_016256 CC(C)C(NS(=O)(=O)c1ccc2N(C(C)Cc2c1)C(=O)C)C(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C21 compound treatment 0.295 -0.0182 -0.57 0.299 -0.015 -0.55 -0.7889 -0.9998 3124465 ChemDiv3_016257 O=C(CN1C(=O)C(Oc2cccnc12)c3ccccc3)NCCCN4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C22 compound treatment 0.278 -0.0352 -1.1 0.275 -0.039 -1.42 -1.7833 -0.9921 3043410 ChemDiv3_016258 CC1CCN(CC1)S(=O)(=O)c2ccc3N(CC(=O)NCc4ccc(C)cc4)C(=O)COc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C23 mock treatment 0.312 -0.00119 -0.04 0.309 -0.005 -0.18 -0.155 -0.8343 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 C24 positive control 0.015 -0.298 -9.34 0.011 -0.303 -11.03 -14.4038 -0.9966 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D01 compound treatment 0.308 -0.00519 -0.16 0.309 -0.005 -0.18 -0.2436 -0.9984 3124466 ChemDiv3_016259 CCCNC(=O)CCc1nnc2ccc(nn12)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D02 compound treatment 0.3 -0.0132 -0.41 0.299 -0.015 -0.55 -0.6782 -0.9905 3043478 ChemDiv3_016260 Cn1cc(NC(=O)Nc2ccccc2F)c3ccccc3c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D03 compound treatment 0.325 0.0118 0.37 0.327 0.013 0.47 0.5963 0.9926 3124467 ChemDiv3_016261 COc1ccc(cc1)c2noc(n2)N3CCCC(C3)C(=O)NCCc4ccc(OC)c(OC)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D04 compound treatment 0.292 -0.0212 -0.66 0.296 -0.018 -0.66 -0.9326 -1.0 3043482 ChemDiv3_016262 CC1CCN(Cc2ccc(NC(=O)Nc3cn(C)c(=O)c4ccccc34)cc2)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D05 compound treatment 0.295 -0.0182 -0.57 0.305 -0.009 -0.33 -0.6344 -0.9655 3124468 ChemDiv3_016263 CCCn1cc(c(=O)c2cc(F)c(cc12)N3CCN(CC)CC3)S(=O)(=O)c4ccc(C)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D06 compound treatment 0.309 -0.00419 -0.13 0.314 0.0 0.0 -0.0927 -0.7071 3043488 ChemDiv3_016264 O=C(CCC1CCCC1)Nc2ccc(cc2)c3nnc4CCCCCn34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D07 compound treatment 0.28 -0.0332 -1.04 0.283 -0.031 -1.13 -1.533 -0.9991 3124469 ChemDiv3_016265 CCC1CN(C(=O)Nc2ccc(CC)cc2)c3ccccc3S1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D08 compound treatment 0.305 -0.00819 -0.26 0.318 0.004 0.15 -0.0783 -0.2656 3124470 ChemDiv3_016266 CC(CC(=O)N1CCc2ccccc12)S(=O)(=O)c3ccc4NC(=O)C(C)Sc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D09 compound treatment 0.324 0.0108 0.34 0.312 -0.002 -0.07 0.1879 0.5426 3043493 ChemDiv3_016267 O=C(NCc1ccccc1)N2CCC(CN3CCCCC3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D10 compound treatment 0.319 0.00581 0.18 0.301 -0.013 -0.47 -0.206 -0.4062 3124471 ChemDiv3_016268 Clc1ccc(cc1)c2nc(C(=O)N3CCCCCC3)c4CCCCCn24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D11 compound treatment 0.282 -0.0312 -0.98 0.288 -0.026 -0.95 -1.36 -0.9999 3043497 ChemDiv3_016269 Cc1cccc(NC(=O)N2CCC(CN3CCc4ccccc4C3)CC2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D12 compound treatment 0.301 -0.0122 -0.38 0.309 -0.005 -0.18 -0.3986 -0.9427 3042416 ChemDiv3_016270 CC1CCCN(CCCNC(=O)C2CCCN(C2)c3ncnc4n5CCCCCc5nc34)C1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D13 compound treatment 0.275 -0.0382 -1.2 0.284 -0.03 -1.09 -1.618 -0.999 3042419 ChemDiv3_016271 CCN1CCC(CC1)N(Cc2ccc(F)cc2)C(=O)Nc3ccccc3Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D14 compound treatment 0.317 0.00381 0.12 0.302 -0.012 -0.44 -0.2245 -0.4957 3042422 ChemDiv3_016272 CSc1ncc(C(=O)NCCc2ccccc2)c(C)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D15 compound treatment 0.315 0.00181 0.06 0.299 -0.015 -0.55 -0.3461 -0.6302 3124472 ChemDiv3_016273 COc1ccc(CCNC(=O)Cn2c(SCc3ccc(C)cc3)nc4cccnc24)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D16 compound treatment 0.246 -0.0672 -2.1 0.213 -0.101 -3.68 -4.0881 -0.9649 3042426 ChemDiv3_016274 CCN(c1cccc(C)c1)S(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D17 compound treatment 0.315 0.00181 0.06 0.322 0.008 0.29 0.2461 0.8293 3124473 ChemDiv3_016275 CNC(=O)CN1C(=O)c2cccnc2Oc3ccc(Cl)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D18 compound treatment 0.314 8.12E-4 0.03 0.31 -0.004 -0.15 -0.085 -0.5749 3124474 ChemDiv3_016276 COC(=O)CN1C(=O)COc2cc(ccc12)S(=O)(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D19 compound treatment 0.261 -0.0522 -1.63 0.254 -0.06 -2.18 -2.7004 -0.9898 3042431 ChemDiv3_016277 CC(C)CCNS(=O)(=O)c1ccc2[nH]c3CCCCc3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D20 compound treatment 0.296 -0.0172 -0.54 0.3 -0.014 -0.51 -0.741 -0.9996 3124475 ChemDiv3_016278 CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(CCN2C(=O)c3cccnc3C2=O)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D21 compound treatment 0.293 -0.0202 -0.63 0.285 -0.029 -1.06 -1.1937 -0.9699 3042509 ChemDiv3_016279 CCOC(=O)c1cc(C)n(c1C)c2ccc(cc2)C(=O)NC3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D22 compound treatment 0.307 -0.00619 -0.19 0.32 0.006 0.22 0.0175 0.0598 3124476 ChemDiv3_016280 Cc1ccc(cc1)n2c(=O)n(CC(=O)N)c3c4cc(C)ccc4n(C)c3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D23 mock treatment 0.309 -0.00419 -0.13 0.308 -0.006 -0.22 -0.2472 -0.9702 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 D24 positive control 0.014 -0.299 -9.37 0.015 -0.299 -10.89 -14.3229 -0.9972 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E01 compound treatment 0.291 -0.0222 -0.69 0.285 -0.029 -1.06 -1.2379 -0.9794 3124477 ChemDiv3_016281 CCN1CCCC1CNC(=O)C2C(N(CC(C)C)C(=O)c3ccccc23)c4cccs4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E02 compound treatment 0.307 -0.00619 -0.19 0.304 -0.01 -0.36 -0.3945 -0.9564 3042513 ChemDiv3_016282 CCCNC(=O)CCn1c(=O)c2cccn2c3cccnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E03 compound treatment 0.308 -0.00519 -0.16 0.306 -0.008 -0.29 -0.3208 -0.962 3042515 ChemDiv3_016283 COc1cccc(c1)n2cc(C(=O)NC3CCCC3)c4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E04 compound treatment 0.309 -0.00419 -0.13 0.339 0.025 0.91 0.551 0.5991 3124478 ChemDiv3_016284 CSc1ncc(C(=O)O)c(n1)c2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E05 compound treatment 0.309 -0.00419 -0.13 0.307 -0.007 -0.25 -0.2729 -0.9523 3124479 ChemDiv3_016285 CCOC(=O)C1CCN(CC1)S(=O)(=O)c2ccc3NC(=O)CSc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E06 compound treatment 0.292 -0.0212 -0.66 0.24 -0.074 -2.69 -2.3744 -0.8557 3042523 ChemDiv3_016286 Cc1ccc(NC(=O)CCc2cn(Cc3ccc(Cl)cc3)c4ccccc24)c(C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E07 compound treatment 0.256 -0.0572 -1.79 0.232 -0.082 -2.99 -3.3775 -0.9701 3124480 ChemDiv3_016287 COc1cccc(c1)N2CCN(CC2)S(=O)(=O)c3cc4OCCN(C)c4cc3C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E08 compound treatment 0.305 -0.00819 -0.26 0.298 -0.016 -0.58 -0.5932 -0.932 3124481 ChemDiv3_016288 Fc1ccc(Cn2cc(CCC(=O)NCC3CCCO3)c4ccccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E09 compound treatment 0.276 -0.0372 -1.16 0.301 -0.013 -0.47 -1.1581 -0.9213 3042528 ChemDiv3_016289 COCCN(Cc1ccco1)C(=O)c2noc-3c2COc4ccc(C)cc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E10 compound treatment 0.283 -0.0302 -0.95 0.29 -0.024 -0.87 -1.2863 -0.9992 3124482 ChemDiv3_016290 COc1ccc(cc1)c2noc(CC(=O)NCCC(C)C)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E11 compound treatment 0.311 -0.00219 -0.07 0.305 -0.009 -0.33 -0.2802 -0.8368 3042577 ChemDiv3_016291 O=C(CCS(=O)(=O)c1ccc2NC(=O)COc2c1)N3CCCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E12 compound treatment 0.327 0.0138 0.43 0.286 -0.028 -1.02 -0.4151 -0.3748 3124483 ChemDiv3_016292 Cc1nc2ccc(cc2s1)S(=O)(=O)CCC(=O)NCc3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E13 compound treatment 0.301 -0.0122 -0.38 0.3 -0.014 -0.51 -0.6303 -0.9898 3124484 ChemDiv3_016293 CCC(C)NC(=O)C1CCCN1S(=O)(=O)c2ccc3[nH]c(nc3c2)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E14 compound treatment 0.308 -0.00519 -0.16 0.303 -0.011 -0.4 -0.3981 -0.921 3042580 ChemDiv3_016294 Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc3ccc4OCCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E15 compound treatment 0.323 0.00981 0.31 0.313 -0.001 -0.04 0.1915 0.619 3042582 ChemDiv3_016295 CCCNS(=O)(=O)c1c[nH]c(c1)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E16 compound treatment 0.257 -0.0562 -1.76 0.26 -0.054 -1.97 -2.6344 -0.9985 3124485 ChemDiv3_016296 Cc1cccc(CN2CCC(CNC(=O)NCc3noc4ccccc34)CC2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E17 compound treatment 0.336 0.0228 0.71 0.311 -0.003 -0.11 0.4279 0.5921 3042589 ChemDiv3_016297 COC(=O)c1cc(c[nH]1)S(=O)(=O)NCc2ccccc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E18 compound treatment 0.265 -0.0482 -1.51 0.266 -0.048 -1.75 -2.3028 -0.9973 3124594 ChemDiv3_016298 COc1ccc(NC(=O)NCc2noc3ccc(C)cc23)c(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E19 compound treatment 0.311 -0.00219 -0.07 0.34 0.026 0.95 0.621 0.6542 3124595 ChemDiv3_016299 CCn1c(C(=O)O)c(CNCc2ccccc2)c3ccc(OC)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E20 compound treatment 0.257 -0.0562 -1.76 0.266 -0.048 -1.75 -2.48 -1.0 3042593 ChemDiv3_016300 Cc1ccc(cc1)S(=O)(=O)c2c(O)c3ccc(cc3[nH]c2=O)C(=O)NCc4ccccc4Cl 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E21 compound treatment 0.308 -0.00519 -0.16 0.312 -0.002 -0.07 -0.1664 -0.9345 3124596 ChemDiv3_016301 CCOC(=O)C1CCN(CC1)C(=O)CCN2C(=O)c3ccccc3Sc4ncccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E22 compound treatment 0.337 0.0238 0.75 0.304 -0.01 -0.36 0.2698 0.3251 3042635 ChemDiv3_016302 O=C(CN1C(=O)CSc2cc(ccc12)S(=O)(=O)N3CCCC3)NC4CCCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E23 mock treatment 0.307 -0.00619 -0.19 0.326 0.012 0.44 0.172 0.3598 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 E24 positive control 0.013 -0.3 -9.4 0.015 -0.299 -10.89 -14.3451 -0.9973 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F01 compound treatment 0.303 -0.0102 -0.32 0.302 -0.012 -0.44 -0.5345 -0.988 3124597 ChemDiv3_016303 CN1CCN(CC1)c2ccc3nnc(CCC(=O)Nc4nccs4)n3n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F02 compound treatment 0.299 -0.0142 -0.44 0.294 -0.02 -0.73 -0.8291 -0.9719 3042639 ChemDiv3_016304 COc1cccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F03 compound treatment 0.298 -0.0152 -0.48 0.291 -0.023 -0.84 -0.9285 -0.9641 3124598 ChemDiv3_016305 COc1ccc(cc1)c2noc(n2)N3CCCC(C3)C(=O)NCCCN4CCC(C)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F04 compound treatment 0.31 -0.00319 -0.1 0.314 0.0 0.0 -0.0706 -0.7071 3124599 ChemDiv3_016306 CN(C1CCCCC1)c2ncnc3n4CCCCCc4nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F05 compound treatment 0.281 -0.0322 -1.01 0.266 -0.048 -1.75 -1.9485 -0.9658 3042646 ChemDiv3_016307 CCNC(=O)C1CCN(CC1)c2nn3cc(nc3s2)c4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F06 compound treatment 0.3 -0.0132 -0.41 0.31 -0.004 -0.15 -0.395 -0.902 1594579 ChemDiv3_016308 COc1ccc(CC(=O)Nc2ccc(cc2)c3nnc4CCCCCn34)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F07 compound treatment 0.262 -0.0512 -1.6 0.282 -0.032 -1.17 -1.9573 -0.9877 3124600 ChemDiv3_016309 CCC1CN(C(=O)NCc2ccc(C)cc2)c3ccccc3S1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F08 compound treatment 0.305 -0.00819 -0.26 0.301 -0.013 -0.47 -0.516 -0.9585 3042650 ChemDiv3_016310 Cc1cc(C)n(n1)c2nc3cc(Cl)ccc3nc2NCc4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F09 compound treatment 0.255 -0.0582 -1.82 0.265 -0.049 -1.78 -2.55 -0.9999 3124601 ChemDiv3_016311 CC1CCN(CC2CCN(CC2)C(=O)Nc3ccc(Br)c(C)c3)CC1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F10 compound treatment 0.326 0.0128 0.4 0.298 -0.016 -0.58 -0.1283 -0.1813 3124602 ChemDiv3_016312 CCN(Cc1ccccc1)C(=O)c2nc(c3ccc(Cl)cc3)n4CCCCCc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F11 compound treatment 0.292 -0.0212 -0.66 0.297 -0.017 -0.62 -0.9068 -0.9994 3124603 ChemDiv3_016313 CCOC(=O)Cc1ccc(NC(=O)N2CCC(CN3CCc4ccccc4C3)CC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F12 compound treatment 0.319 0.00581 0.18 0.3 -0.014 -0.51 -0.2318 -0.4282 3042656 ChemDiv3_016314 CCOc1ccccc1N(CC)C(=O)C2CCCN(C2)c3ncnc4n5CCCCCc5nc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F13 compound treatment 0.321 0.00781 0.24 0.314 0.0 0.0 0.173 0.7071 3124604 ChemDiv3_016315 O=C(CSc1nc2cccnc2[nH]1)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F14 compound treatment 0.319 0.00581 0.18 0.304 -0.01 -0.36 -0.1288 -0.3163 3124605 ChemDiv3_016316 CSc1ncc(C(=O)NC2CCCCC2)c(C)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F15 compound treatment 0.253 -0.0602 -1.88 0.25 -0.064 -2.33 -2.9805 -0.9945 3043779 ChemDiv3_016317 Cc1ccc(CNC(=O)Cn2c(SCc3ccccc3F)nc4cccnc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F16 compound treatment 0.242 -0.0712 -2.23 0.264 -0.05 -1.82 -2.8636 -0.9949 3043780 ChemDiv3_016318 CN(C1CCCCC1)S(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F17 compound treatment 0.276 -0.0372 -1.16 0.255 -0.059 -2.15 -2.3425 -0.9586 3043781 ChemDiv3_016319 Clc1ccc2Oc3ncccc3C(=O)N(CC(=O)N4CCc5ccccc45)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F18 compound treatment 0.272 -0.0412 -1.29 0.28 -0.034 -1.24 -1.7874 -0.9998 3043782 ChemDiv3_016320 COC(=O)CN1C(=O)COc2cc(ccc12)S(=O)(=O)N3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F19 compound treatment 0.216 -0.0972 -3.04 0.216 -0.098 -3.57 -4.6751 -0.9969 3043783 ChemDiv3_016321 CCc1cccc(NS(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F20 compound treatment 0.277 -0.0362 -1.13 0.283 -0.031 -1.13 -1.5994 -1.0 3043784 ChemDiv3_016322 CN(Cc1ccccc1)S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F21 compound treatment 0.307 -0.00619 -0.19 0.297 -0.017 -0.62 -0.5747 -0.886 3124606 ChemDiv3_016323 CN(CC(=O)Nc1cccnc1)S(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F22 compound treatment 0.287 -0.0262 -0.82 0.288 -0.026 -0.95 -1.2493 -0.9974 3043785 ChemDiv3_016324 CCn1c(=O)n(c2ccccc2)c(=O)c3n(C)c4ccc(C)cc4c13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F23 mock treatment 0.316 0.00281 0.09 0.313 -0.001 -0.04 0.0365 0.3833 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 F24 positive control 0.013 -0.3 -9.4 0.013 -0.301 -10.96 -14.3966 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G01 compound treatment 0.286 -0.0272 -0.85 0.287 -0.027 -0.98 -1.2972 -0.9974 3124607 ChemDiv3_016325 CC1CCCCN1CCNC(=O)C2C(N(C3CCCC3)C(=O)c4ccccc24)c5cccs5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G02 compound treatment 0.304 -0.00919 -0.29 0.306 -0.008 -0.29 -0.4094 -1.0 3043786 ChemDiv3_016326 CC1CCC(CC1)NC(=O)CCn2c(=O)c3cccn3c4cccnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G03 compound treatment 0.307 -0.00619 -0.19 0.305 -0.009 -0.33 -0.3687 -0.9686 3124608 ChemDiv3_016327 COc1cccc(c1)n2cc(C(=O)Nc3cccnc3)c4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G04 compound treatment 0.282 -0.0312 -0.98 0.285 -0.029 -1.06 -1.4372 -0.9992 3043787 ChemDiv3_016328 Cn1cc(CCC(=O)N2CCc3ccccc23)c4ccccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G05 compound treatment 0.219 -0.0942 -2.95 0.239 -0.075 -2.73 -4.0165 -0.9993 3124609 ChemDiv3_016329 CC1Sc2cc(ccc2NC1=O)S(=O)(=O)N(CC=C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G06 compound treatment 0.251 -0.0622 -1.95 0.261 -0.053 -1.93 -2.7415 -1.0 3124610 ChemDiv3_016330 Clc1ccccc1Cn2cc(CCC(=O)N3CCc4ccccc34)c5ccccc25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G07 compound treatment 0.313 -1.88E-4 -0.01 0.314 0.0 0.0 -0.0042 -0.7071 3043788 ChemDiv3_016331 CCCNS(=O)(=O)c1cc2OCCN(C)c2cc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G08 compound treatment 0.243 -0.0702 -2.2 0.245 -0.069 -2.51 -3.3306 -0.9978 3124611 ChemDiv3_016332 Fc1ccc(Cn2cc(CCC(=O)NC3CCCc4ccccc34)c5ccccc25)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G09 compound treatment 0.276 -0.0372 -1.16 0.282 -0.032 -1.17 -1.6473 -1.0 3043789 ChemDiv3_016333 Cc1ccc2OCc3c(noc3-c2c1)C(=O)NCCCN4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G10 compound treatment 0.332 0.0188 0.59 0.309 -0.005 -0.18 0.2878 0.4668 3124612 ChemDiv3_016334 COc1ccc(cc1)c2noc(CC(=O)N(C)c3ccccc3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G11 compound treatment 0.285 -0.0282 -0.88 0.28 -0.034 -1.24 -1.4995 -0.9863 3124613 ChemDiv3_016335 O=C(CCS(=O)(=O)c1ccc2NC(=O)COc2c1)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G12 compound treatment 0.314 8.12E-4 0.03 0.312 -0.002 -0.07 -0.0335 -0.4343 3043790 ChemDiv3_016336 COc1ccc(cc1)N2CCN(CC2)C(=O)CCS(=O)(=O)c3ccc4nc(C)sc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G13 compound treatment 0.321 0.00781 0.24 0.315 0.001 0.04 0.1987 0.8035 3124614 ChemDiv3_016337 CCCN(CCC)S(=O)(=O)c1c[nH]c(c1)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G14 compound treatment 0.306 -0.00719 -0.23 0.306 -0.008 -0.29 -0.3651 -0.9919 3043791 ChemDiv3_016338 O=S(=O)(c1nnn2c3ccsc3c(nc12)N4CCCCC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G15 compound treatment 0.313 -1.88E-4 -0.01 0.316 0.002 0.07 0.0473 0.648 3124615 ChemDiv3_016339 COC(=O)c1cc(c[nH]1)S(=O)(=O)NCC2CCCO2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G16 compound treatment 0.29 -0.0232 -0.73 0.286 -0.028 -1.02 -1.2343 -0.9862 3124616 ChemDiv3_016340 Cc1ccc(NC(=O)NCc2noc3ccccc23)nc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G17 compound treatment 0.313 -1.88E-4 -0.01 0.315 0.001 0.04 0.0216 0.5855 3043792 ChemDiv3_016341 COC(=O)c1cc(c[nH]1)S(=O)(=O)N2CCCCC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G18 compound treatment 0.308 -0.00519 -0.16 0.31 -0.004 -0.15 -0.2178 -0.9985 3124617 ChemDiv3_016342 CN(C1CCCCC1)C(=O)NCc2noc3ccc(C)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G19 compound treatment 0.307 -0.00619 -0.19 0.308 -0.006 -0.22 -0.2915 -0.9982 3043793 ChemDiv3_016343 COc1ccc2c(CNCCc3ccccc3OC)c(C(=O)O)n(C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G20 compound treatment 0.306 -0.00719 -0.23 0.304 -0.01 -0.36 -0.4166 -0.9733 3124618 ChemDiv3_016344 CC1CN(C(=O)C)c2ccc(cc2O1)S(=O)(=O)N(C)Cc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G21 compound treatment 0.307 -0.00619 -0.19 0.321 0.007 0.25 0.0432 0.135 3124619 ChemDiv3_016345 Cc1ccc(Cl)cc1NC(=O)CCN2C(=O)c3ccccc3Sc4ncccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G22 compound treatment 0.305 -0.00819 -0.26 0.308 -0.006 -0.22 -0.3358 -0.9968 3043794 ChemDiv3_016346 CC(C)N(Cc1ccccc1)C(=O)CN2C(=O)CSc3cc(ccc23)S(=O)(=O)N4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G23 mock treatment 0.31 -0.00319 -0.1 0.31 -0.004 -0.15 -0.1736 -0.983 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 G24 positive control 0.012 -0.301 -9.43 0.013 -0.301 -10.96 -14.4187 -0.9972 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H01 compound treatment 0.313 -1.88E-4 -0.01 0.313 -0.001 -0.04 -0.0299 -0.8107 3124620 ChemDiv3_016347 CCOc1ccccc1NC(=O)CCc2nnc3ccc(nn23)N4CCN(C)CC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H02 compound treatment 0.302 -0.0112 -0.35 0.31 -0.004 -0.15 -0.3507 -0.9244 3043795 ChemDiv3_016348 CCCCN(C)C(=O)Nc1cn(C)c(=O)c2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H03 compound treatment 0.301 -0.0122 -0.38 0.304 -0.01 -0.36 -0.5273 -0.9997 3124728 ChemDiv3_016349 CCN(C(=O)C1CCCN(C1)c2nc(no2)c3ccc(OC)cc3)c4ccccc4F 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H04 compound treatment 0.312 -0.00119 -0.04 0.311 -0.003 -0.11 -0.1035 -0.8973 3043796 ChemDiv3_016350 CCN(c1ccc(CC)cc1)c2ncnc3n4CCCCCc4nc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H05 compound treatment 0.266 -0.0472 -1.48 0.275 -0.039 -1.42 -2.049 -0.9998 3124729 ChemDiv3_016351 COc1ccccc1NC(=O)C2CCN(CC2)c3nn4cc(nc4s3)c5ccc(C)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H06 compound treatment 0.31 -0.00319 -0.1 0.308 -0.006 -0.22 -0.2251 -0.937 3124730 ChemDiv3_016352 CCOc1ccc(cc1)C(=O)Nc2ccc(cc2)c3nnc4CCCCCn34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H07 compound treatment 0.299 -0.0142 -0.44 0.308 -0.006 -0.22 -0.4686 -0.9466 3043797 ChemDiv3_016353 CNC(=O)Cn1c(cc2ccccc12)c3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H08 compound treatment 0.271 -0.0422 -1.32 0.27 -0.044 -1.6 -2.067 -0.9954 3124731 ChemDiv3_016354 Cc1cc(C)n(n1)c2nc3cc(Cl)ccc3nc2NCCN4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H09 compound treatment 0.307 -0.00619 -0.19 0.315 0.001 0.04 -0.1113 -0.5643 3043798 ChemDiv3_016355 COC(=O)c1ccccc1NC(=O)N2CCC(CN3CCOCC3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H10 compound treatment 0.2 -0.113 -3.54 0.203 -0.111 -4.04 -5.3641 -0.9979 3124732 ChemDiv3_016356 Clc1ccc(cc1)c2nc(C(=O)N3CCc4ccccc34)c5CCCCCn25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H11 compound treatment 0.308 -0.00519 -0.16 0.296 -0.018 -0.66 -0.5783 -0.8564 3124733 ChemDiv3_016357 O=C(Nc1ccc2OCCOc2c1)N3CCC(CN4CCc5ccccc5C4)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H12 compound treatment 0.289 -0.0242 -0.76 0.29 -0.024 -0.87 -1.1535 -0.9975 3043799 ChemDiv3_016358 COc1ccc(cc1OC)c2noc(CSCC(=O)Nc3ccc(cc3)C(C)C)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H13 compound treatment 0.329 0.0158 0.5 0.314 0.0 0.0 0.3501 0.7071 3124734 ChemDiv3_016359 CN(C(=O)CSc1nc2cccnc2[nH]1)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H14 compound treatment 0.328 0.0148 0.46 0.309 -0.005 -0.18 0.1992 0.3999 3043800 ChemDiv3_016360 CSc1ncc(C(=O)N2CCCc3ccccc23)c(C)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H15 compound treatment 0.323 0.00981 0.31 0.305 -0.009 -0.33 -0.0145 -0.0322 3124735 ChemDiv3_016361 CC1CCc2c(C1)cc(C)n2c3ccc(cc3)C(=O)NCC4CCCO4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H16 compound treatment 0.274 -0.0392 -1.23 0.281 -0.033 -1.2 -1.7173 -0.9999 3043801 ChemDiv3_016362 CSc1cccc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H17 compound treatment 0.301 -0.0122 -0.38 0.289 -0.025 -0.91 -0.9135 -0.9255 3124736 ChemDiv3_016363 CCc1cccc(NS(=O)(=O)c2ccc3N(C(C)Cc3c2)C(=O)C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H18 compound treatment 0.315 0.00181 0.06 0.31 -0.004 -0.15 -0.0629 -0.4021 3124737 ChemDiv3_016364 COC(=O)CN1C(=O)COc2cc(ccc12)S(=O)(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H19 compound treatment 0.223 -0.0902 -2.82 0.214 -0.1 -3.64 -4.5716 -0.9921 3043802 ChemDiv3_016365 CC1CCCC(NS(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H20 compound treatment 0.305 -0.00819 -0.26 0.309 -0.005 -0.18 -0.31 -0.9859 3124738 ChemDiv3_016366 O=C1N(Cc2ccc(cc2)S(=O)(=O)NC3CCCC3)C(=O)c4ncccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H21 compound treatment 0.281 -0.0322 -1.01 0.282 -0.032 -1.17 -1.5366 -0.9974 3124739 ChemDiv3_016367 CN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H22 compound treatment 0.31 -0.00319 -0.1 0.309 -0.005 -0.18 -0.1993 -0.96 3043803 ChemDiv3_016368 CCc1ccccc1NCc2c(O)c(C)ncc2CO 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H23 mock treatment 0.318 0.00481 0.15 0.319 0.005 0.18 0.2353 0.9956 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 H24 positive control 0.012 -0.301 -9.43 0.012 -0.302 -11.0 -14.4445 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I01 compound treatment 0.261 -0.0522 -1.63 0.257 -0.057 -2.08 -2.6231 -0.993 3124740 ChemDiv3_016369 COc1ccc(cc1)n2cc(C(=O)N(Cc3ccco3)C4CCCC4)c5ccccc5c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I02 compound treatment 0.319 0.00581 0.18 0.307 -0.007 -0.25 -0.0515 -0.1645 3043804 ChemDiv3_016370 CCN1CCCC1CNC(=O)CCn2c(=O)c3cccn3c4cccnc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I03 compound treatment 0.206 -0.107 -3.36 0.205 -0.109 -3.97 -5.1798 -0.9965 3124741 ChemDiv3_016371 COc1cccc(c1)n2cc(C(=O)NCc3ccccc3Cl)c4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I04 compound treatment 0.306 -0.00719 -0.23 0.313 -0.001 -0.04 -0.1849 -0.811 3043805 ChemDiv3_016372 Cn1cc(CCC(=O)NCc2ccccc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I05 compound treatment 0.212 -0.101 -3.17 0.226 -0.088 -3.2 -4.5062 -1.0 3124742 ChemDiv3_016373 CC1Sc2cc(ccc2NC1=O)S(=O)(=O)N3CCc4ccccc4C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I06 compound treatment 0.299 -0.0142 -0.44 0.322 0.008 0.29 -0.1082 -0.2036 3043806 ChemDiv3_016374 CNC(=O)CCc1cn(Cc2ccccc2Cl)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I07 compound treatment 0.242 -0.0712 -2.23 0.24 -0.074 -2.69 -3.4815 -0.9956 3124743 ChemDiv3_016375 Cc1ccc2OCc3c(noc3-c2c1)C(=O)NC4CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I08 compound treatment 0.281 -0.0322 -1.01 0.296 -0.018 -0.66 -1.1761 -0.9783 3124744 ChemDiv3_016376 CC(CCc1ccccc1)NC(=O)CCc2cn(Cc3ccc(F)cc3)c4ccccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I09 compound treatment 0.331 0.0178 0.56 0.285 -0.029 -1.06 -0.3523 -0.295 3043807 ChemDiv3_016377 Cc1ccc(cc1)c2nc(C(=O)N3CCN(Cc4ccccc4)CC3)c5CCCCCn25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I10 compound treatment 0.321 0.00781 0.24 0.306 -0.008 -0.29 -0.033 -0.0867 3124745 ChemDiv3_016378 COc1ccc(cc1)c2noc(CC(=O)N(C(C)C)C3CCCCC3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I11 compound treatment 0.31 -0.00319 -0.1 0.282 -0.032 -1.17 -0.8945 -0.7649 3124746 ChemDiv3_016379 COc1ccccc1N(C)C(=O)CCS(=O)(=O)c2ccc3NC(=O)COc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I12 compound treatment 0.325 0.0118 0.37 0.321 0.007 0.25 0.4418 0.9835 3043808 ChemDiv3_016380 CCc1ccc(NC(=O)C2CCCN2S(=O)(=O)c3ccc4N(C)C(=O)C(C)(C)c4c3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I13 compound treatment 0.246 -0.0672 -2.1 0.217 -0.097 -3.53 -3.9851 -0.9694 3124747 ChemDiv3_016381 CCc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3[nH]c(nc3c2)c4ccccc4)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I14 compound treatment 0.305 -0.00819 -0.26 0.298 -0.016 -0.58 -0.5932 -0.932 3043809 ChemDiv3_016382 O=S(=O)(c1nnn2c3ccsc3c(Nc4ccccc4)nc12)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I15 compound treatment 0.324 0.0108 0.34 0.299 -0.015 -0.55 -0.1468 -0.2284 3124748 ChemDiv3_016383 COC(=O)c1cc(c[nH]1)S(=O)(=O)NC2CCCCC2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I16 compound treatment 0.308 -0.00519 -0.16 0.301 -0.013 -0.47 -0.4496 -0.8983 3124749 ChemDiv3_016384 O=C(NCc1noc2ccccc12)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I17 compound treatment 0.317 0.00381 0.12 0.31 -0.004 -0.15 -0.0186 -0.0986 3043810 ChemDiv3_016385 O=C(CCNS(=O)(=O)c1ccc2[nH]c(nc2c1)c3ccccc3)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I18 compound treatment 0.302 -0.0112 -0.35 0.28 -0.034 -1.24 -1.1231 -0.8729 3124750 ChemDiv3_016386 CC1CCCC(NC(=O)NCc2noc3ccc(C)cc23)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I19 compound treatment 0.304 -0.00919 -0.29 0.298 -0.016 -0.58 -0.6154 -0.9471 3124751 ChemDiv3_016387 COc1ccc2c(CNCCc3ccccc3Cl)c([nH]c2c1)C(=O)O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I20 compound treatment 0.286 -0.0272 -0.85 0.293 -0.021 -0.76 -1.1427 -0.9986 3043811 ChemDiv3_016388 CSc1cccc(NS(=O)(=O)c2ccc3N(CC(C)Oc3c2)C(=O)C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I21 compound treatment 0.314 8.12E-4 0.03 0.312 -0.002 -0.07 -0.0335 -0.4343 3124752 ChemDiv3_016389 Clc1ccc(CCNC(=O)CCN2C(=O)c3ccccc3Sc4ncccc24)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I22 compound treatment 0.315 0.00181 0.06 0.31 -0.004 -0.15 -0.0629 -0.4021 3043812 ChemDiv3_016390 O=C(CN1C(=O)CSc2cc(ccc12)S(=O)(=O)N3CCCC3)NCc4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I23 mock treatment 0.32 0.00681 0.21 0.315 0.001 0.04 0.1766 0.816 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 I24 positive control 0.012 -0.301 -9.43 0.012 -0.302 -11.0 -14.4445 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J01 compound treatment 0.313 -1.88E-4 -0.01 0.309 -0.005 -0.18 -0.1329 -0.7295 3124753 ChemDiv3_016391 CCn1c(=O)c2sccc2n3c(CCCC(=O)Nc4ccccc4)nnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J02 compound treatment 0.31 -0.00319 -0.1 0.31 -0.004 -0.15 -0.1736 -0.983 3043962 ChemDiv3_016392 CCN(C(=O)Nc1cn(C)c(=O)c2ccccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J03 compound treatment 0.314 8.12E-4 0.03 0.307 -0.007 -0.25 -0.1622 -0.6334 3043963 ChemDiv3_016393 COc1ccc(cc1)c2noc(n2)N3CCCC(C3)C(=O)Nc4cccnc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J04 compound treatment 0.035 -0.278 -8.71 0.079 -0.235 -8.56 -12.2102 -1.0 3043965 ChemDiv3_016394 COc1ccc(Nc2cc(C)c3cc(NC(=O)c4ccc(OC)cc4)ccc3n2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J05 compound treatment 0.305 -0.00819 -0.26 0.311 -0.003 -0.11 -0.2585 -0.9277 3044021 ChemDiv3_016395 Cc1ccc(cc1)c2cn3nc(sc3n2)N4CCC(CC4)C(=O)NCCCN5CCCCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J06 compound treatment 0.302 -0.0112 -0.35 0.323 0.009 0.33 -0.016 -0.0333 3044022 ChemDiv3_016396 CC(CC(=O)N(C)Cc1ccccc1)S(=O)(=O)c2ccc3NC(=O)CSc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J07 compound treatment 0.307 -0.00619 -0.19 0.3 -0.014 -0.51 -0.4975 -0.9122 3044024 ChemDiv3_016397 CC1Cn2cc(C(=O)NCc3ccccc3)c(=O)c4c(Cl)ccc(O1)c24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J08 compound treatment 0.177 -0.136 -4.26 0.163 -0.151 -5.5 -6.9032 -0.9921 3044025 ChemDiv3_016398 COc1ccc(cc1OC)C2C3=C(CCCC3=O)Nc4[nH]nc(c24)c5ccc(Cl)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J09 compound treatment 0.313 -1.88E-4 -0.01 0.325 0.011 0.4 0.2791 0.6967 3044027 ChemDiv3_016399 Cc1ccc(Cl)cc1NC(=O)N2CCC(CN3CCOCC3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J10 compound treatment 0.308 -0.00519 -0.16 0.31 -0.004 -0.15 -0.2178 -0.9985 3044028 ChemDiv3_016400 COc1ccc(cc1OC)c2noc(NCCCN3CCCC3=O)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J11 compound treatment 0.296 -0.0172 -0.54 0.307 -0.007 -0.25 -0.5608 -0.9417 3124754 ChemDiv3_016401 CCOc1ccc(NC(=O)N2CCCC(CN3CCc4ccccc4C3)C2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J12 compound treatment 0.335 0.0218 0.68 0.324 0.01 0.36 0.7404 0.9566 3044030 ChemDiv3_016402 CCCCN(C)C(=O)Cn1ncc2c3ccccc3n(CCC)c2c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J13 compound treatment 0.323 0.00981 0.31 0.31 -0.004 -0.15 0.1143 0.3361 3124866 ChemDiv3_016403 CCC(Sc1nc2cccnc2[nH]1)C(=O)NCc3ccco3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J14 compound treatment 0.33 0.0168 0.53 0.313 -0.001 -0.04 0.3465 0.6566 3124867 ChemDiv3_016404 Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J15 compound treatment 0.314 8.12E-4 0.03 0.296 -0.018 -0.66 -0.4455 -0.6791 3044032 ChemDiv3_016405 CC1CCc2c(C1)cc(C)n2c3ccc(cc3)C(=O)N4CCC5(CC4)OCCO5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J16 compound treatment 0.318 0.00481 0.15 0.31 -0.004 -0.15 0.0036 0.017 3124868 ChemDiv3_016406 CCC(C)(C)NS(=O)(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J17 compound treatment 0.286 -0.0272 -0.85 0.276 -0.038 -1.38 -1.5804 -0.9728 3044034 ChemDiv3_016407 CCC(C)NS(=O)(=O)c1ccc2[nH]c3CCCCc3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J18 compound treatment 0.318 0.00481 0.15 0.306 -0.008 -0.29 -0.0994 -0.3031 3124869 ChemDiv3_016408 Cc1cccc(NS(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J19 compound treatment 0.216 -0.0972 -3.04 0.227 -0.087 -3.17 -4.3919 -0.9998 3124870 ChemDiv3_016409 CN(c1cccc(C)c1)S(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J20 compound treatment 0.278 -0.0352 -1.1 0.271 -0.043 -1.57 -1.8862 -0.9852 3044036 ChemDiv3_016410 CCc1ccc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J21 compound treatment 0.295 -0.0182 -0.57 0.291 -0.023 -0.84 -0.9949 -0.9823 3124871 ChemDiv3_016411 CN(CC(=O)N1CCc2ccccc12)S(=O)(=O)c3ccc4[nH]c5CCCCc5c4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J22 compound treatment 0.315 0.00181 0.06 0.313 -0.001 -0.04 0.0144 0.2133 3044037 ChemDiv3_016412 Fc1ccc(F)c(NS(=O)(=O)c2ccc(cc2)n3cccn3)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J23 mock treatment 0.315 0.00181 0.06 0.312 -0.002 -0.07 -0.0114 -0.1231 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 J24 positive control 0.015 -0.298 -9.34 0.012 -0.302 -11.0 -14.378 -0.9967 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K01 compound treatment 0.316 0.00281 0.09 0.314 0.0 0.0 0.0623 0.7071 3124872 ChemDiv3_016413 COc1cccc(c1)n2cc(C(=O)N3CCCCCC3)c4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K02 compound treatment 0.283 -0.0302 -0.95 0.285 -0.029 -1.06 -1.4151 -0.9985 3124873 ChemDiv3_016414 Cc1cccc(N2CCN(CCNC(=O)CCn3c(=O)c4cccn4c5cccnc35)CC2)c1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K03 compound treatment 0.317 0.00381 0.12 0.316 0.002 0.07 0.1359 0.9719 3044040 ChemDiv3_016415 COc1cccc(c1)n2cc(C(=O)N3C(C)CCCC3C)c4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K04 compound treatment 0.315 0.00181 0.06 0.317 0.003 0.11 0.1174 0.9535 3124874 ChemDiv3_016416 Cn1cc(CCC(=O)NCCCc2ccccc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K05 compound treatment 0.269 -0.0442 -1.38 0.273 -0.041 -1.49 -2.034 -0.9993 3044043 ChemDiv3_016417 CCN(c1cccc(C)c1)S(=O)(=O)c2ccc3NC(=O)C(C)Sc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K06 compound treatment 0.265 -0.0482 -1.51 0.268 -0.046 -1.67 -2.2513 -0.9986 3124875 ChemDiv3_016418 Cc1ccc(Cn2cc(CCC(=O)N3CCc4ccccc34)c5ccccc25)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K07 compound treatment 0.284 -0.0292 -0.91 0.275 -0.039 -1.42 -1.6504 -0.9773 3044045 ChemDiv3_016419 CC1CCN(CC1)C(=O)c2noc-3c2COc4ccc(C)cc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K08 compound treatment 0.26 -0.0532 -1.67 0.288 -0.026 -0.95 -1.8471 -0.9642 3044084 ChemDiv3_016420 COc1ccc(cc1)c2noc(CC(=O)Nc3cccc(OC)c3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K09 compound treatment 0.322 0.00881 0.28 0.305 -0.009 -0.33 -0.0366 -0.0854 3044085 ChemDiv3_016421 CCCCN(C)C(=O)c1nc(c2ccc(C)cc2)n3CCCCCc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K10 compound treatment 0.274 -0.0392 -1.23 0.252 -0.062 -2.26 -2.464 -0.959 3044087 ChemDiv3_016422 COc1ccc(cc1)c2noc(CC(=O)NCCCN3C(C)CCCC3C)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K11 compound treatment 0.309 -0.00419 -0.13 0.308 -0.006 -0.22 -0.2472 -0.9702 3044089 ChemDiv3_016423 CC1CCN(CC1)C(=O)CCS(=O)(=O)c2ccc3NC(=O)CSc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K12 compound treatment 0.33 0.0168 0.53 0.316 0.002 0.07 0.4238 0.7973 3044091 ChemDiv3_016424 CN1C(=O)C(C)(C)c2cc(ccc12)S(=O)(=O)N3CCCC3C(=O)NCc4ccc(F)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K13 compound treatment 0.302 -0.0112 -0.35 0.294 -0.02 -0.73 -0.7627 -0.9437 3044092 ChemDiv3_016425 CCc1ccc(NC(=O)c2cc(c[nH]2)S(=O)(=O)N3CCCC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K14 compound treatment 0.254 -0.0592 -1.85 0.261 -0.053 -1.93 -2.6751 -0.9998 3124876 ChemDiv3_016426 O=C(NCc1noc2ccccc12)Nc3ccc4OCCOc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K15 compound treatment 0.283 -0.0302 -0.95 0.282 -0.032 -1.17 -1.4923 -0.9946 3124877 ChemDiv3_016427 CC1CCCC(NC(=O)c2cc(c[nH]2)S(=O)(=O)N3CCCCC3)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K16 compound treatment 0.293 -0.0202 -0.63 0.295 -0.019 -0.69 -0.9362 -0.999 3044095 ChemDiv3_016428 O=C(NCc1noc2ccccc12)Nc3nccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K17 compound treatment 0.303 -0.0102 -0.32 0.306 -0.008 -0.29 -0.4315 -0.999 3124878 ChemDiv3_016429 O=C(C1CCCN1S(=O)(=O)c2ccc3[nH]c(nc3c2)c4ccccc4)N5CCOCC5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K18 compound treatment 0.285 -0.0282 -0.88 0.276 -0.038 -1.38 -1.6025 -0.9764 3044096 ChemDiv3_016430 CCOC(=O)c1ccccc1NC(=O)NCc2noc3ccc(C)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K19 compound treatment 0.32 0.00681 0.21 0.309 -0.005 -0.18 0.0221 0.0788 3124879 ChemDiv3_016431 Cc1ccc2c(CNC3CCCC3)c(C(=O)O)n(C)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K20 compound treatment 0.256 -0.0572 -1.79 0.265 -0.049 -1.78 -2.5278 -1.0 3124880 ChemDiv3_016432 CC(=O)N1CCOc2cc(ccc12)S(=O)(=O)NCC3CCC(CC3)C(=O)Nc4cccc(C)c4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K21 compound treatment 0.316 0.00281 0.09 0.316 0.002 0.07 0.1138 0.9955 3044099 ChemDiv3_016433 O=C(CCN1C(=O)c2ccccc2Sc3ncccc13)NC4CCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K22 compound treatment 0.254 -0.0592 -1.85 0.263 -0.051 -1.86 -2.6236 -1.0 3124881 ChemDiv3_016434 CCC1Sc2cc(ccc2NC1=O)S(=O)(=O)Nc3cccc(Cl)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K23 mock treatment 0.319 0.00581 0.18 0.313 -0.001 -0.04 0.103 0.5547 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 K24 positive control 0.013 -0.3 -9.4 0.013 -0.301 -10.96 -14.3966 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L01 compound treatment 0.304 -0.00919 -0.29 0.304 -0.01 -0.36 -0.4609 -0.9932 3044102 ChemDiv3_016435 CCn1c(=O)c2sccc2n3c(CCCC(=O)NCc4cccnc4)nnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L02 compound treatment 0.306 -0.00719 -0.23 0.306 -0.008 -0.29 -0.3651 -0.9919 3124882 ChemDiv3_016436 CCN(Cc1ccccc1)C(=O)Nc2cn(C)c(=O)c3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L03 compound treatment 0.294 -0.0192 -0.6 0.289 -0.025 -0.91 -1.0685 -0.9797 3044104 ChemDiv3_016437 Fc1cccc(c1)c2nc(C(=O)Nc3ccc(F)cc3F)c4CCCCCn24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L04 compound treatment 0.271 -0.0422 -1.32 0.272 -0.042 -1.53 -2.0155 -0.9973 3124883 ChemDiv3_016438 Cc1cc(Nc2cccc(Cl)c2)nc3ccc(NC(=O)c4ccc(=O)[nH]c4)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L05 compound treatment 0.269 -0.0442 -1.38 0.294 -0.02 -0.73 -1.4933 -0.9551 3124884 ChemDiv3_016439 CCCCN(C)C(=O)C1CCN(CC1)c2nn3cc(nc3s2)c4ccc(OC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L06 compound treatment 0.275 -0.0382 -1.2 0.282 -0.032 -1.17 -1.6694 -0.9999 3044106 ChemDiv3_016440 CC(CC(=O)Nc1ccc(C)cc1)S(=O)(=O)c2ccc3NC(=O)CSc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L07 compound treatment 0.311 -0.00219 -0.07 0.307 -0.007 -0.25 -0.2287 -0.8664 3124885 ChemDiv3_016441 CC(C)NC(=O)c1cn2CC(C)Oc3ccc(Cl)c(c1=O)c32 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L08 compound treatment 0.301 -0.0122 -0.38 0.307 -0.007 -0.25 -0.4501 -0.9807 3124886 ChemDiv3_016442 Clc1ccc(cc1)c2nc(C(=O)NCc3cccnc3)c4CCCCCn24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L09 compound treatment 0.316 0.00281 0.09 0.313 -0.001 -0.04 0.0365 0.3833 3044108 ChemDiv3_016443 CCOc1ccc(NC(=O)N2CCC(CN3CCOCC3)CC2)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L10 compound treatment 0.291 -0.0222 -0.69 0.285 -0.029 -1.06 -1.2379 -0.9794 3044144 ChemDiv3_016444 CCOc1ccc(CCNc2nc(no2)c3ccc(OC)c(OC)c3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L11 compound treatment 0.234 -0.0792 -2.48 0.226 -0.088 -3.2 -4.0191 -0.992 3044145 ChemDiv3_016445 Brc1cccc(NC(=O)N2CCCC(CN3CCc4ccccc4C3)C2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L12 compound treatment 0.285 -0.0282 -0.88 0.276 -0.038 -1.38 -1.6025 -0.9764 3044147 ChemDiv3_016446 O=C(Cn1ncc2c3ccccc3[nH]c2c1=O)NCCC4=CCCCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L13 compound treatment 0.315 0.00181 0.06 0.308 -0.006 -0.22 -0.1143 -0.5066 3044148 ChemDiv3_016447 CCC(Sc1nc2cccnc2[nH]1)C(=O)NC3CCC(C)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L14 compound treatment 0.296 -0.0172 -0.54 0.298 -0.016 -0.58 -0.7925 -0.9992 3044149 ChemDiv3_016448 CCCN(CCC)S(=O)(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L15 compound treatment 0.282 -0.0312 -0.98 0.268 -0.046 -1.67 -1.8749 -0.967 3044151 ChemDiv3_016449 Cc1cc2CCCCCc2n1c3ccc(cc3)C(=O)N4CCN(CC4)c5ccccc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L16 compound treatment 0.308 -0.00519 -0.16 0.306 -0.008 -0.29 -0.3208 -0.962 3124887 ChemDiv3_016450 Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L17 compound treatment 0.288 -0.0252 -0.79 0.283 -0.031 -1.13 -1.3559 -0.9846 3124888 ChemDiv3_016451 COc1ccc(CCNS(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L18 compound treatment 0.299 -0.0142 -0.44 0.303 -0.011 -0.4 -0.5974 -0.9987 3044153 ChemDiv3_016452 CCN(c1ccccc1)S(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L19 compound treatment 0.249 -0.0642 -2.01 0.261 -0.053 -1.93 -2.7858 -0.9998 3124889 ChemDiv3_016453 CCN(CC)S(=O)(=O)c1ccc2[nH]c3CCCCc3c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L20 compound treatment 0.307 -0.00619 -0.19 0.298 -0.016 -0.58 -0.549 -0.8941 3044155 ChemDiv3_016454 O=C1N(Cc2ccc(cc2)S(=O)(=O)N3CCc4ccccc34)C(=O)c5ncccc15 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L21 compound treatment 0.298 -0.0152 -0.48 0.307 -0.007 -0.25 -0.5165 -0.9573 3124890 ChemDiv3_016455 CN(CC(=O)N1CCCC1)S(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L22 compound treatment 0.284 -0.0292 -0.91 0.289 -0.025 -0.91 -1.2899 -1.0 3044156 ChemDiv3_016456 CCc1ccccc1NS(=O)(=O)c2ccc(cc2)n3cccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L23 mock treatment 0.312 -0.00119 -0.04 0.306 -0.008 -0.29 -0.2323 -0.791 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 L24 positive control 0.013 -0.3 -9.4 0.013 -0.301 -10.96 -14.3966 -0.9971 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M01 compound treatment 0.312 -0.00119 -0.04 0.312 -0.002 -0.07 -0.0778 -0.9513 3124891 ChemDiv3_016457 COc1cccc(c1)n2cc(C(=O)NC(C)C)c3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M02 compound treatment 0.309 -0.00419 -0.13 0.304 -0.01 -0.36 -0.3502 -0.9049 3124892 ChemDiv3_016458 CC1=C(SCCO1)C(=O)Nc2ccc(Cl)cc2C(=O)N3CCN(CC3)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M03 compound treatment 0.237 -0.0762 -2.39 0.253 -0.061 -2.22 -3.2575 -0.9994 3044159 ChemDiv3_016459 COc1cccc(c1)n2cc(C(=O)N3CCC(=CC3)c4ccccc4)c5ccccc5c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M04 compound treatment 0.314 8.12E-4 0.03 0.316 0.002 0.07 0.0695 0.9008 3125001 ChemDiv3_016460 CCn1cc(CCC(=O)NCc2ccco2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M05 compound treatment 0.226 -0.0872 -2.73 0.258 -0.056 -2.04 -3.3723 -0.9897 3125002 ChemDiv3_016461 CC1Sc2cc(ccc2NC1=O)S(=O)(=O)N3CCC(Cc4ccccc4)CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M06 compound treatment 0.291 -0.0222 -0.69 0.288 -0.026 -0.95 -1.1607 -0.9884 3044161 ChemDiv3_016462 CC(C)NC(=O)CCc1cn(Cc2ccc(C)cc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M07 compound treatment 0.283 -0.0302 -0.95 0.283 -0.031 -1.13 -1.4666 -0.9961 3125003 ChemDiv3_016463 CCN1CCCC1CNC(=O)c2noc-3c2COc4ccc(C)cc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M08 compound treatment 0.322 0.00881 0.28 0.316 0.002 0.07 0.2466 0.8641 3044162 ChemDiv3_016464 COc1ccc(cc1)c2noc(CC(=O)N(C)Cc3ccccc3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M09 compound treatment 0.283 -0.0302 -0.95 0.285 -0.029 -1.06 -1.4151 -0.9985 3125004 ChemDiv3_016465 Cc1ccc(cc1)c2nc(C(=O)NCCN3CCc4ccccc4C3)c5CCCCCn25 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M10 compound treatment 0.315 0.00181 0.06 0.312 -0.002 -0.07 -0.0114 -0.1231 3044164 ChemDiv3_016466 CC1CN(C(=O)C)c2ccc(cc2O1)S(=O)(=O)N(CC=C)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M11 compound treatment 0.294 -0.0192 -0.6 0.291 -0.023 -0.84 -1.017 -0.9867 3125005 ChemDiv3_016467 CCc1cccc(NC(=O)CCS(=O)(=O)c2ccc3NC(=O)CSc3c2)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M12 compound treatment 0.32 0.00681 0.21 0.315 0.001 0.04 0.1766 0.816 3125006 ChemDiv3_016468 COC(=O)c1ccccc1NS(=O)(=O)c2c(C)nc3sccn3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M13 compound treatment 0.304 -0.00919 -0.29 0.305 -0.009 -0.33 -0.4352 -0.9979 3044167 ChemDiv3_016469 COc1ccc(CNC(=O)c2cc(c[nH]2)S(=O)(=O)N3CCCC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M14 compound treatment 0.318 0.00481 0.15 0.315 0.001 0.04 0.1323 0.8534 3125007 ChemDiv3_016470 CC1CC(C)CN(C1)C(=O)NCc2noc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M15 compound treatment 0.31 -0.00319 -0.1 0.306 -0.008 -0.29 -0.2766 -0.8981 3044203 ChemDiv3_016471 COC(=O)c1cc(c[nH]1)S(=O)(=O)N2C(C)Cc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M16 compound treatment 0.305 -0.00819 -0.26 0.298 -0.016 -0.58 -0.5932 -0.932 3044204 ChemDiv3_016472 CC1CCCC(C)N1CCCNC(=O)NCc2noc3ccccc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M17 compound treatment 0.275 -0.0382 -1.2 0.284 -0.03 -1.09 -1.618 -0.999 3044206 ChemDiv3_016473 Cc1ccsc1CCNC(=O)c2cc(c[nH]2)S(=O)(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M18 compound treatment 0.285 -0.0282 -0.88 0.287 -0.027 -0.98 -1.3193 -0.9986 3044208 ChemDiv3_016474 COc1cc(Cl)c(C)cc1NC(=O)NCc2noc3ccc(C)cc23 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M19 compound treatment 0.303 -0.0102 -0.32 0.304 -0.01 -0.36 -0.483 -0.9978 3044209 ChemDiv3_016475 CSc1ccc(CCNCc2c(C(=O)O)n(C)c3cc(C)ccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M20 compound treatment 0.318 0.00481 0.15 0.308 -0.006 -0.22 -0.0479 -0.1806 3044210 ChemDiv3_016476 CCC1Sc2cc(ccc2NC1=O)S(=O)(=O)CCC(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M21 compound treatment 0.138 -0.175 -5.49 0.144 -0.17 -6.19 -8.256 -0.9982 3125008 ChemDiv3_016477 Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3Sc4ncccc24)c(C)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M22 compound treatment 0.252 -0.0612 -1.92 0.114 -0.2 -7.28 -6.5042 -0.8638 3125009 ChemDiv3_016478 CCC1Sc2cc(ccc2NC1=O)S(=O)(=O)N3CCCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M23 mock treatment 0.314 8.12E-4 0.03 0.31 -0.004 -0.15 -0.085 -0.5749 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 M24 positive control 0.013 -0.3 -9.4 0.015 -0.299 -10.89 -14.3451 -0.9973 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N01 compound treatment 0.307 -0.00619 -0.19 0.3 -0.014 -0.51 -0.4975 -0.9122 3044213 ChemDiv3_016479 CCn1c(=O)c2sccc2n3c(CCCC(=O)NCCc4ccccc4)nnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N02 compound treatment 0.291 -0.0222 -0.69 0.296 -0.018 -0.66 -0.9547 -0.9996 3125010 ChemDiv3_016480 Cn1cc(NC(=O)N(CC2CCCO2)Cc3ccco3)c4ccccc4c1=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N03 compound treatment 0.306 -0.00719 -0.23 0.303 -0.011 -0.4 -0.4424 -0.9628 3044215 ChemDiv3_016481 CC(C)NC(=O)c1nc(c2cccc(F)c2)n3CCCCCc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N04 compound treatment 0.305 -0.00819 -0.26 0.308 -0.006 -0.22 -0.3358 -0.9968 3125011 ChemDiv3_016482 Fc1ccccc1C(=O)Nc2ccc(cc2)c3nnc4CCCCCn34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N05 compound treatment 0.301 -0.0122 -0.38 0.301 -0.013 -0.47 -0.6046 -0.9943 3125012 ChemDiv3_016483 CCN1CCN(CC1)C(=O)C2CCCN(C2)c3nn4cc(nc4s3)c5ccc(OC)cc5 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N06 compound treatment 0.307 -0.00619 -0.19 0.3 -0.014 -0.51 -0.4975 -0.9122 3044217 ChemDiv3_016484 CC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)N3CCc4ccccc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N07 compound treatment 0.284 -0.0292 -0.91 0.297 -0.017 -0.62 -1.084 -0.982 3125013 ChemDiv3_016485 CCOc1ccc(CCNC(=O)c2cn3CC(C)Oc4ccc(Cl)c(c2=O)c43)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N08 compound treatment 0.243 -0.0702 -2.2 0.255 -0.059 -2.15 -3.0732 -0.9999 3044219 ChemDiv3_016486 Clc1ccc(cc1)c2nc(C(=O)NC3CCCC3)c4CCCCCn24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N09 compound treatment 0.281 -0.0322 -1.01 0.292 -0.022 -0.8 -1.2791 -0.9935 3125014 ChemDiv3_016487 CCOC(=O)c1ccccc1NC(=O)N2CCC(CN3CCCC3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N10 compound treatment 0.31 -0.00319 -0.1 0.31 -0.004 -0.15 -0.1736 -0.983 3044221 ChemDiv3_016488 COc1ccc(cc1OC)c2noc(n2)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N11 compound treatment 0.248 -0.0652 -2.04 0.251 -0.063 -2.29 -3.0654 -0.9983 3125015 ChemDiv3_016489 CCC(NC(=O)Nc1cc(C)cc(C)c1)c2c(sc3CN(CC)CCc23)n4cccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N12 compound treatment 0.246 -0.0672 -2.1 0.254 -0.06 -2.18 -3.0325 -0.9998 3044223 ChemDiv3_016490 Fc1ccc(NC(=O)Cn2ncc3c4ccccc4[nH]c3c2=O)c(F)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N13 compound treatment 0.295 -0.0182 -0.57 0.311 -0.003 -0.11 -0.4799 -0.8276 3125016 ChemDiv3_016491 CCC(Sc1nc2cccnc2[nH]1)C(=O)N(CC)c3cccc(C)c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N14 compound treatment 0.291 -0.0222 -0.69 0.304 -0.01 -0.36 -0.7487 -0.9545 3125017 ChemDiv3_016492 CC1CCN(CC1)S(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N15 compound treatment 0.309 -0.00419 -0.13 0.306 -0.008 -0.29 -0.2987 -0.935 3044260 ChemDiv3_016493 Cc1ccc2Oc3ncccc3C(=O)N(CC(=O)NCCc4ccccc4)c2c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N16 compound treatment 0.307 -0.00619 -0.19 0.308 -0.006 -0.22 -0.2915 -0.9982 3044262 ChemDiv3_016494 Cc1cc2n(C)c(=O)c(=O)n(C)c2cc1S(=O)(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N17 compound treatment 0.227 -0.0862 -2.7 0.232 -0.082 -2.99 -4.0196 -0.9987 3044264 ChemDiv3_016495 CCN(c1ccccc1)S(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N18 compound treatment 0.307 -0.00619 -0.19 0.301 -0.013 -0.47 -0.4717 -0.9223 3044266 ChemDiv3_016496 O=C1N(CCc2ccc(cc2)S(=O)(=O)N3CCCC3)C(=O)c4ncccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N19 compound treatment 0.258 -0.0552 -1.73 0.262 -0.052 -1.89 -2.5608 -0.999 3044267 ChemDiv3_016497 O=S(=O)(N1CCCCC1)c2ccc3[nH]c4CCCCc4c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N20 compound treatment 0.309 -0.00419 -0.13 0.308 -0.006 -0.22 -0.2472 -0.9702 3044269 ChemDiv3_016498 CC1CCCCN1S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N21 compound treatment 0.291 -0.0222 -0.69 0.294 -0.02 -0.73 -1.0062 -0.9997 3044270 ChemDiv3_016499 CCN(CCCNc1nc(no1)c2cc(OC)ccc2OC)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N22 compound treatment 0.299 -0.0142 -0.44 0.303 -0.011 -0.4 -0.5974 -0.9987 3125018 ChemDiv3_016500 CC1CC(C)CN(C1)S(=O)(=O)c2ccc(cc2)n3cccn3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N23 mock treatment 0.312 -0.00119 -0.04 0.305 -0.009 -0.33 -0.258 -0.7823 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 N24 positive control 0.013 -0.3 -9.4 0.016 -0.298 -10.85 -14.3193 -0.9974 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O01 compound treatment 0.282 -0.0312 -0.98 0.287 -0.027 -0.98 -1.3857 -1.0 3044273 ChemDiv3_016501 COc1cccc(c1)n2cc(C(=O)NCCC(C)C)c3ccccc3c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O02 compound treatment 0.307 -0.00619 -0.19 0.308 -0.006 -0.22 -0.2915 -0.9982 3125019 ChemDiv3_016502 O=C(CCC(=O)N1CCSc2ccccc12)NCc3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O03 compound treatment 0.3 -0.0132 -0.41 0.306 -0.008 -0.29 -0.498 -0.9854 3125020 ChemDiv3_016503 COc1cccc(c1)n2cc(C(=O)N(Cc3ccccc3)C(C)C)c4ccccc4c2=O 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O04 compound treatment 0.309 -0.00419 -0.13 0.314 0.0 0.0 -0.0927 -0.7071 3044276 ChemDiv3_016504 CCn1cc(CCC(=O)NC(C)c2ccccc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O05 compound treatment 0.253 -0.0602 -1.88 0.256 -0.058 -2.11 -2.826 -0.9984 3125021 ChemDiv3_016505 CCOc1ccccc1N(C)S(=O)(=O)c2ccc3NC(=O)C(C)Sc3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O06 compound treatment 0.303 -0.0102 -0.32 0.298 -0.016 -0.58 -0.6375 -0.9598 3044278 ChemDiv3_016506 CNC(=O)CCc1cn(Cc2ccc(C)cc2)c3ccccc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O07 compound treatment 0.261 -0.0522 -1.63 0.266 -0.048 -1.75 -2.3914 -0.9994 3125022 ChemDiv3_016507 Cc1ccc2OCc3c(noc3-c2c1)C(=O)NC4CCCc5ccccc45 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O08 compound treatment 0.308 -0.00519 -0.16 0.309 -0.005 -0.18 -0.2436 -0.9984 3125023 ChemDiv3_016508 COc1ccc(cc1)c2noc(CC(=O)N3CCCCCC3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O09 compound treatment 0.197 -0.116 -3.64 0.226 -0.088 -3.2 -4.8384 -0.998 3044281 ChemDiv3_016509 Cc1ccc(cc1)c2nc(C(=O)Nc3ccc(Cl)cc3)c4CCCCCn24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O10 compound treatment 0.309 -0.00419 -0.13 0.307 -0.007 -0.25 -0.2729 -0.9523 3125024 ChemDiv3_016510 CC(C)C(NS(=O)(=O)c1ccc2N(C)C(=O)C(C)(C)c2c1)C(=O)NCc3ccc(F)cc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O11 compound treatment 0.303 -0.0102 -0.32 0.306 -0.008 -0.29 -0.4315 -0.999 3044283 ChemDiv3_016511 O=C(CCS(=O)(=O)c1ccc2NC(=O)CSc2c1)NCc3cccs3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O12 compound treatment 0.309 -0.00419 -0.13 0.316 0.002 0.07 -0.0412 -0.2749 3044335 ChemDiv3_016512 Cc1nc2sccn2c(=O)c1S(=O)(=O)NC3CC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O13 compound treatment 0.309 -0.00419 -0.13 0.309 -0.005 -0.18 -0.2215 -0.987 3044336 ChemDiv3_016513 O=C(N1CCCC1)c2cc(c[nH]2)S(=O)(=O)N3CCCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O14 compound treatment 0.31 -0.00319 -0.1 0.312 -0.002 -0.07 -0.1221 -0.988 3044338 ChemDiv3_016514 CCN(CC)C(=O)NCc1noc2ccccc12 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O15 compound treatment 0.301 -0.0122 -0.38 0.301 -0.013 -0.47 -0.6046 -0.9943 3044340 ChemDiv3_016515 CCN(Cc1ccccc1)S(=O)(=O)c2c[nH]c(c2)C(=O)OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O16 compound treatment 0.31 -0.00319 -0.1 0.307 -0.007 -0.25 -0.2508 -0.9163 3044341 ChemDiv3_016516 CC(NC(=O)NCc1noc2ccccc12)c3ccccc3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O17 compound treatment 0.301 -0.0122 -0.38 0.296 -0.018 -0.66 -0.7333 -0.9669 3044342 ChemDiv3_016517 CCc1ccc(NC(=O)C2CCCN(C2)S(=O)(=O)N3CCOCC3)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O18 compound treatment 0.306 -0.00719 -0.23 0.295 -0.019 -0.69 -0.6483 -0.8912 3044343 ChemDiv3_016518 CC1Cc2cc(ccc2N1C(=O)C3CC3)S(=O)(=O)N(C)CC(=O)N4CCOCC4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O19 compound treatment 0.3 -0.0132 -0.41 0.294 -0.02 -0.73 -0.8069 -0.9639 3125025 ChemDiv3_016519 CCn1c(C(=O)O)c(CNCc2cccc(Cl)c2)c3ccc(C)cc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O20 compound treatment 0.309 -0.00419 -0.13 0.307 -0.007 -0.25 -0.2729 -0.9523 3044345 ChemDiv3_016520 COc1cc(NC(=O)CN2C(=O)COc3cc(ccc23)S(=O)(=O)N4CCOCC4)cc(OC)c1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O21 compound treatment 0.309 -0.00419 -0.13 0.31 -0.004 -0.15 -0.1957 -0.9986 3125026 ChemDiv3_016521 COc1ccccc1NC(=O)CCN2C(=O)c3ccccc3Sc4ncccc24 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O22 compound treatment 0.291 -0.0222 -0.69 0.29 -0.024 -0.87 -1.1092 -0.9935 3125027 ChemDiv3_016522 CN(CC(=O)Nc1nc2ccc(Cl)cc2s1)S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O23 mock treatment 0.31 -0.00319 -0.1 0.306 -0.008 -0.29 -0.2766 -0.8981 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 O24 positive control 0.015 -0.298 -9.34 0.017 -0.297 -10.81 -14.2493 -0.9973 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P01 compound treatment 0.3 -0.0132 -0.41 0.3 -0.014 -0.51 -0.6525 -0.9945 3044348 ChemDiv3_016523 CC(C)Cn1c(=O)c2sccc2n3c(CCCC(=O)NC4CCCCCC4)nnc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P02 compound treatment 0.295 -0.0182 -0.57 0.293 -0.021 -0.76 -0.9434 -0.9895 3125137 ChemDiv3_016524 CSc1ccc(CCNC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P03 compound treatment 0.304 -0.00919 -0.29 0.305 -0.009 -0.33 -0.4352 -0.9979 3044350 ChemDiv3_016525 CN(C(=O)c1nc(c2cccc(F)c2)n3CCCCCc13)c4ccccc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P04 compound treatment 0.301 -0.0122 -0.38 0.297 -0.017 -0.62 -0.7076 -0.973 3125138 ChemDiv3_016526 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)c3nnc4CCCCCn34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P05 compound treatment 0.304 -0.00919 -0.29 0.296 -0.018 -0.66 -0.6669 -0.9317 3125139 ChemDiv3_016527 CNC(=O)C1CCCN(C1)c2nn3cc(nc3s2)c4ccc(OC)cc4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P06 compound treatment 0.306 -0.00719 -0.23 0.3 -0.014 -0.51 -0.5196 -0.9325 3044352 ChemDiv3_016528 CC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)N3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P07 compound treatment 0.305 -0.00819 -0.26 0.308 -0.006 -0.22 -0.3358 -0.9968 3125140 ChemDiv3_016529 COc1ccc(NC(=O)N2CCC(CN3CCCCC3)CC2)cc1OC 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P08 compound treatment 0.312 -0.00119 -0.04 0.314 0.0 0.0 -0.0263 -0.7071 3044354 ChemDiv3_016530 CCCNC(=O)c1nc(c2ccc(Cl)cc2)n3CCCCCc13 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P09 compound treatment 0.287 -0.0262 -0.82 0.288 -0.026 -0.95 -1.2493 -0.9974 3125141 ChemDiv3_016531 COC(=O)c1ccccc1NC(=O)N2CCC(CN3CCc4ccccc4C3)CC2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P10 compound treatment 0.307 -0.00619 -0.19 0.316 0.002 0.07 -0.0855 -0.4131 3125142 ChemDiv3_016532 CCc1ccccc1NC(=O)C2CCCN(C2)c3ncnc4n5CCCCCc5nc34 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P11 compound treatment 0.301 -0.0122 -0.38 0.298 -0.016 -0.58 -0.6818 -0.979 3044356 ChemDiv3_016533 CCN1CCC(CC1)N(Cc2ccco2)C(=O)NC3CCCC3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P12 compound treatment 0.304 -0.00919 -0.29 0.308 -0.006 -0.22 -0.3579 -0.9908 3044358 ChemDiv3_016534 CSc1ncc(C(=O)NCc2ccccc2)c(C)n1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P13 compound treatment 0.306 -0.00719 -0.23 0.315 0.001 0.04 -0.1334 -0.5851 3125143 ChemDiv3_016535 Fc1ccc(CSc2nc3cccnc3n2CC(=O)N4CCCc5ccccc45)cc1 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P14 compound treatment 0.295 -0.0182 -0.57 0.295 -0.019 -0.69 -0.8919 -0.9953 3044412 ChemDiv3_016536 Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N3CCc4ccccc4C3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P15 compound treatment 0.299 -0.0142 -0.44 0.303 -0.011 -0.4 -0.5974 -0.9987 3044414 ChemDiv3_016537 CC1CCCC(NC(=O)CN2C(=O)c3cccnc3Oc4ccc(C)cc24)C1C 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P16 compound treatment 0.308 -0.00519 -0.16 0.312 -0.002 -0.07 -0.1664 -0.9345 3044416 ChemDiv3_016538 Cc1cc2n(C)c(=O)c(=O)n(C)c2cc1S(=O)(=O)NCC3CCCO3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P17 compound treatment 0.251 -0.0622 -1.95 0.249 -0.065 -2.37 -3.0505 -0.9953 3044417 ChemDiv3_016539 Fc1ccccc1NS(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P18 compound treatment 0.304 -0.00919 -0.29 0.306 -0.008 -0.29 -0.4094 -1.0 3044419 ChemDiv3_016540 CN(C1CCCCC1)S(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P19 compound treatment 0.245 -0.0682 -2.14 0.245 -0.069 -2.51 -3.2863 -0.9967 3044420 ChemDiv3_016541 O=S(=O)(Nc1ccc(cc1)c2ccno2)c3ccc4[nH]c5CCCCc5c4c3 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P20 compound treatment 0.298 -0.0152 -0.48 0.308 -0.006 -0.22 -0.4908 -0.9377 3125144 ChemDiv3_016542 O=C1N(Cc2ccc(cc2)S(=O)(=O)NCc3ccccc3)C(=O)c4ncccc14 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P21 compound treatment 0.298 -0.0152 -0.48 0.291 -0.023 -0.84 -0.9285 -0.9641 3044422 ChemDiv3_016543 COc1ccc(OC)c(c1)c2noc(NCCc3ccc(Cl)cc3)n2 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P22 compound treatment 0.276 -0.0372 -1.16 0.28 -0.034 -1.24 -1.6988 -0.9995 3125145 ChemDiv3_016544 O=S(=O)(N1CCCC2CCCCC21)c3ccc(cc3)n4cccn4 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P23 mock treatment 0.31 -0.00319 -0.1 0.311 -0.003 -0.11 -0.1478 -0.999 1017.0033 Calc(E1-E2)(1017.0033) TrypanothioneReductase 1017.0033.2047 P24 positive control 0.016 -0.297 -9.31 0.015 -0.299 -10.89 -14.2787 -0.9969