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 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A01 compound treatment 5.0E-4 8.65E-4 0.12 0.0011 0.00113 0.16 0.1991 0.9861 1702421 ChemDiv3_001057 CCc1nccn1C(=O)CCCC(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A02 compound treatment 0.0015 0.00187 0.25 -0.0029 -0.0029 -0.42 -0.1206 -0.2439 1479194 ChemDiv3_001058 Clc1ccc(cc1)C(=O)Nc2cc3ccccc3oc2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A03 compound treatment 0.0265 0.0269 3.64 0.0111 0.0111 1.62 3.7218 0.9335 1673755 ChemDiv3_001059 Cc1ccc(cc1NC(=O)c2ccccc2)c3nc4ccccc4s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A04 compound treatment -0.002 -0.0016 -0.22 -0.004 -0.004 -0.59 -0.5664 -0.9082 3118598 ChemDiv3_001060 CC1=Nc2ccc(cc2C1(C)C)C(F)(F)F.[O-][N+](=O)c1cc([N+](=O)[O-])c([O-])c(c1)[N+](=O)[O-] 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A05 compound treatment 0.0065 0.00686 0.93 0.0031 0.00313 0.46 0.9801 0.9465 1545532 ChemDiv3_001061 Cc1ccccc1NC(=O)CCC(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A06 compound treatment 0.0115 0.0119 1.61 0.0081 0.0081 1.18 1.976 0.9884 1235446 ChemDiv3_001062 COC(=O)c1c(C)oc2ccc(cc12)N(C(=O)Oc3ccccc3)S(=O)(=O)c4ccc(C)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A07 compound treatment -0.0215 -0.0211 -2.86 -0.0239 -0.0239 -3.49 -4.489 -0.995 3118599 ChemDiv3_001063 CC1C(Cc2ccc(C)cc2)C(=O)N(C1=O)c3cccc(c3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A08 compound treatment 0.0025 0.00286 0.39 1.0E-4 1.26E-4 0.02 0.2872 0.7397 1351878 ChemDiv3_001064 CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)n2nc3ccccc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A09 compound treatment 0.0085 0.0089 1.21 0.0071 0.0071 1.04 1.5855 0.9972 1662979 ChemDiv3_001065 CCCc1cc2c(=O)c(c(C)oc2cc1OC(=O)C)c3ccc4OCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A10 compound treatment 0.0035 0.00386 0.52 0.0021 0.00213 0.31 0.5896 0.969 1457143 ChemDiv3_001066 Cc1ccc(cc1)S(=O)(=O)N2C(C3CC2C=C3)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A11 compound treatment 0.0165 0.0169 2.29 -9.0E-4 -9.04E-4 -0.13 1.5248 0.6652 3020384 ChemDiv3_001067 O=C/1OC(=N\C1=C/C=C/c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A12 compound treatment 0.0025 0.00286 0.39 0.0021 0.00213 0.31 0.4939 0.9939 3118600 ChemDiv3_001068 Clc1ccc(/C=C/2\C(=O)NC(=O)N(C2=O)c3ccc(Cl)cc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A13 compound treatment -0.0055 -0.00513 -0.7 -0.0089 -0.00887 -1.3 -1.4084 -0.9573 3020385 ChemDiv3_001069 CC(C)n1c(nc2ccccc12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A14 compound treatment -0.0045 -0.00409 -0.55 -0.0029 -0.0029 -0.42 -0.6921 -0.9913 1226119 ChemDiv3_001070 Brc1ccc(NC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A15 compound treatment -0.0338 -0.0334 -4.52 -0.0259 -0.0259 -3.78 -5.8731 -0.9961 3020386 ChemDiv3_001071 N#Cc1c(/N=C/c2ccccc2)sc3CCCCc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A16 compound treatment -0.0335 -0.0331 -4.48 -0.0229 -0.0229 -3.35 -5.5344 -0.9897 3118601 ChemDiv3_001072 CCC1=Nc2ccc(Br)cc2C(N1CC(=O)NN)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A17 compound treatment 0.0065 0.00686 0.93 0.0021 0.00213 0.31 0.8768 0.8948 1259740 ChemDiv3_001073 COc1ccc(cc1)C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A18 compound treatment -0.0388 -0.0384 -5.2 -0.0356 -0.0356 -5.2 -7.3539 -1.0 3020387 ChemDiv3_001074 CC[n+]1c(/C=C/N(C)c2ccccc2)sc3ccc(OC)cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A19 compound treatment 5.0E-4 9.05E-4 0.12 0.0021 0.00213 0.31 0.3062 0.9173 1267587 ChemDiv3_001075 CCOc1ccc2nc(ccc2c1)C3(CC4CC5CC(C4)C3)C5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A20 compound treatment -0.0015 -0.00113 -0.15 -0.0039 -0.00387 -0.57 -0.5089 -0.8676 3020388 ChemDiv3_001076 CCN1/C(=C/C2=CC(=O)CC(C)(C)C2)/Sc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A21 compound treatment -0.0035 -0.0031 -0.42 -9.0E-4 -9.04E-4 -0.13 -0.3897 -0.887 3118602 ChemDiv3_001077 Cc1n[nH]c(=S)n(/N=C/c2ccccc2)c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A22 compound treatment 0.0035 0.00386 0.52 0.0031 0.00313 0.46 0.6929 0.9977 1512849 ChemDiv3_001078 COc1ccccc1OC(C)C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A23 mock treatment -0.0255 -0.0251 -3.4 0.0051 0.00513 0.75 -1.8727 -0.5383 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 A24 positive control -0.0965 -0.0961 -13.01 -0.0979 -0.0979 -14.3 -19.3138 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B01 compound treatment 0.0 4.05E-4 0.05 0.001 9.96E-4 0.15 0.1416 0.9111 3118603 ChemDiv3_001079 Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(NCCO)nc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B02 compound treatment 0.0305 0.0309 4.18 0.0361 0.0361 5.27 6.6876 0.9934 1487953 ChemDiv3_001080 COC(=O)c1c(NC(=O)C(C)C)sc2CCCc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B03 compound treatment 0.0285 0.0289 3.91 0.0191 0.0191 2.79 4.7398 0.9863 1608654 ChemDiv3_001081 COC(=O)C1=C(CCS1)NC(=O)c2ccc(cc2)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B04 compound treatment -0.0095 -0.00911 -1.23 -0.0139 -0.0139 -2.03 -2.3081 -0.9713 1203988 ChemDiv3_001082 Cc1ccc(C)n1c2cccc(N)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B05 compound treatment 0.0085 0.0089 1.21 0.0051 0.0051 0.74 1.3789 0.9732 1593401 ChemDiv3_001083 CCCCn1c(S)nc2n(C)c(=O)[nH]c(=O)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B06 compound treatment 0.0015 0.00186 0.25 1.0E-4 1.21E-4 0.02 0.191 0.7546 3020389 ChemDiv3_001084 OC(=O)c1ccc(/C=C\2/C(=O)NC(=O)N(C2=O)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B07 compound treatment -0.0065 -0.00613 -0.83 -0.0089 -0.00887 -1.3 -1.5041 -0.9768 1483637 ChemDiv3_001085 COc1cc(cc(OC)c1OC)C(=O)N=C2C(=CC(=O)C=C2C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B08 compound treatment -0.0255 -0.0251 -3.4 -0.0269 -0.0269 -3.93 -5.1819 -0.9974 1211323 ChemDiv3_001086 COc1ccc(CNc2ccc(F)cc2C)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B09 compound treatment 0.0035 0.00391 0.53 0.0041 0.0041 0.6 0.797 0.9981 1504008 ChemDiv3_001087 OC(=O)c1cccc(Nc2nc(c3ccccc3)c4ccccc4n2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B10 compound treatment 0.0513 0.0517 7.0 0.0661 0.0661 9.66 11.7782 0.9875 1495584 ChemDiv3_001088 CC1(C)Cc2c(C#N)c(NC(=O)C(c3ccccc3)c4ccccc4)sc2CO1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B11 compound treatment 0.0205 0.0209 2.83 0.0281 0.0281 4.11 4.9039 0.9835 1679056 ChemDiv3_001089 COc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCCc25 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B12 compound treatment -0.04 -0.0396 -5.36 -0.026 -0.026 -3.8 -6.4769 -0.9858 3118604 ChemDiv3_001090 CC(C)(C)/N=c\1/cccccc1NCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B13 compound treatment 0.0125 0.0129 1.75 0.0111 0.0111 1.62 2.3817 0.9993 3020431 ChemDiv3_001091 CC1=C/C(=C/c2ccco2)/C(=O)O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B14 compound treatment 0.0035 0.00386 0.52 1.0E-4 1.26E-4 0.02 0.383 0.7315 1567047 ChemDiv3_001092 COc1cc(cc(OC)c1OC)C2NCCS2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B15 compound treatment 5.0E-4 8.63E-4 0.12 0.0021 0.00213 0.31 0.3022 0.9108 3118605 ChemDiv3_001093 Cn1c(=O)n(C)c2ncn(C=C)c2c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B16 compound treatment -0.0335 -0.0331 -4.48 -0.0239 -0.0239 -3.49 -5.6377 -0.9924 1521623 ChemDiv3_001094 Cc1ccccc1OCC(O)Cn2c3ccccc3c4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B17 compound treatment 0.0643 0.0647 8.76 0.0707 0.0707 10.33 13.4979 0.9966 3020432 ChemDiv3_001095 Oc1ccccc1c2cc(cc(n2)c3ccccc3)c4ccc5OCOc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B18 compound treatment 0.0045 0.00488 0.66 0.0021 0.00213 0.31 0.6863 0.9409 1643074 ChemDiv3_001096 CN(C)c1ccc(cc1)C2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c5ccc(C)c(Cl)c5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B19 compound treatment -0.0155 -0.0151 -2.04 -0.0129 -0.0129 -1.89 -2.7782 -0.9992 1726140 ChemDiv3_001097 CC1(C)Cc2c(sc3ncn4nc(COc5ccc(Cl)cc5)nc4c23)C(C)(C)N1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B20 compound treatment 0.0035 0.00391 0.53 0.0091 0.0091 1.33 1.3135 0.9184 1237367 ChemDiv3_001098 O=C(C1c2ccccc2Oc3ccccc13)N4CCc5ccccc45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B21 compound treatment 0.0015 0.00186 0.25 0.0031 0.00313 0.46 0.5015 0.961 3020434 ChemDiv3_001099 CC(C)(C)OC(=O)NC(=N)n1cccn1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B22 compound treatment -0.0015 -0.00113 -0.15 -9.0E-4 -8.74E-4 -0.13 -0.199 -0.9958 1449384 ChemDiv3_001100 COc1ccccc1NC(=O)c2cccc(c2)S(=O)(=O)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B23 mock treatment 0.0035 0.00386 0.52 0.0021 0.00213 0.31 0.5896 0.969 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 B24 positive control -0.0965 -0.0961 -13.01 -0.0999 -0.0999 -14.6 -19.5204 -0.9983 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C01 compound treatment 0.0015 0.00186 0.25 1.0E-4 9.56E-5 0.01 0.1884 0.7451 1056652 ChemDiv3_001101 CC(C)(C)NC(=O)c1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C02 compound treatment -0.0205 -0.0201 -2.72 -0.0286 -0.0286 -4.18 -4.8789 -0.9784 1434405 ChemDiv3_001102 O=C(COc1ccc2ccccc2c1)Oc3ccc(cc3)C(=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C03 compound treatment 0.0125 0.0129 1.75 0.0191 0.0191 2.79 3.2082 0.9746 1247192 ChemDiv3_001103 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C04 compound treatment -0.0255 -0.0251 -3.4 -0.0319 -0.0319 -4.66 -5.6985 -0.9879 3020435 ChemDiv3_001104 COc1ccc(cc1)c2cs/c(=N\c3ccccc3)/n2CCCN(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C05 compound treatment 0.0205 0.0209 2.83 0.0081 0.0081 1.18 2.8375 0.9251 1348473 ChemDiv3_001105 O=C(Nc1cccc2ccccc12)C3(CC4CC5CC(C4)C3)C5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C06 compound treatment 0.0085 0.0089 1.21 0.0021 0.0021 0.31 1.0689 0.8594 1500590 ChemDiv3_001106 O=C(Nc1cc2c(ccc3ccccc32)oc1=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C07 compound treatment 0.0035 0.00386 0.52 0.0021 0.00213 0.31 0.5896 0.969 1484356 ChemDiv3_001107 CCN(CC)C(=S)SCc1cn2cccc(C)c2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C08 compound treatment 0.0523 0.0527 7.13 0.0597 0.0597 8.72 11.2127 0.995 3020436 ChemDiv3_001108 O=C(Nc1ccc(C#N)cc1)/C=C/c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C09 compound treatment 0.0055 0.00588 0.8 0.0051 0.00509 0.74 1.0878 0.9994 1425597 ChemDiv3_001109 CCOC(=O)c1ccc(o1)c2coc3cc(OC(=O)C)c(CC)cc3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C10 compound treatment 0.0305 0.0309 4.18 0.0401 0.0401 5.86 7.1009 0.9864 3118606 ChemDiv3_001110 O=C(Nc1ccccc1)/C(=C/c2ccccc2)/NC(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C11 compound treatment 0.0145 0.0149 2.02 0.0211 0.0211 3.08 3.6063 0.9789 3020437 ChemDiv3_001111 COc1ccccc1/C=C/C/2=N/C(=C\c3ccc4OCOc4c3)/C(=O)O2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C12 compound treatment -5.0E-4 -1.35E-4 -0.02 0.0011 0.00113 0.16 0.1034 0.6247 3118607 ChemDiv3_001112 Cc1ccc(cc1)N2C(=O)NC(=O)/C(=C\c3ccccc3)/C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C13 compound treatment -0.0225 -0.0221 -2.99 -0.0209 -0.0209 -3.05 -4.2748 -0.9999 1917708 ChemDiv3_001113 Sc1nc2ccccc2n1Cc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C14 compound treatment 0.0055 0.00588 0.8 0.0071 0.0071 1.04 1.2955 0.9914 1591681 ChemDiv3_001114 Cc1cc(C)c2C3C=CCC3C(N4CC5CC=CC5c1c42)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C15 compound treatment -0.0055 -0.00509 -0.69 0.0101 0.0101 1.48 0.5553 0.341 3118901 ChemDiv3_001115 Cc1sc(/N=C/c2cn(Cc3ccccc3)c4ccccc24)c(C#N)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C16 compound treatment -0.0578 -0.0574 -7.77 -0.0429 -0.0429 -6.27 -9.9269 -0.9943 3118746 ChemDiv3_001116 CSc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C17 compound treatment -0.0508 -0.0504 -6.82 -0.0359 -0.0359 -5.25 -8.5336 -0.9916 1358774 ChemDiv3_001117 Clc1ccc(cc1)C(=O)COC(=O)C2CC=CCC2C(=O)OCC(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C18 compound treatment -0.009 -0.0086 -1.16 -0.005 -0.005 -0.73 -1.3398 -0.9749 3118747 ChemDiv3_001118 CC[n+]1ccccc1/C=C/N(C(=O)C)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C19 compound treatment -0.0185 -0.0181 -2.45 -0.0199 -0.0199 -2.91 -3.7886 -0.9964 1915904 ChemDiv3_001119 O=C1NC(=O)/C(=C\c2ccco2)/C(=O)N1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C20 compound treatment 0.0035 0.00386 0.52 0.0041 0.00413 0.6 0.7962 0.9975 3118748 ChemDiv3_001120 Cc1cc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)no1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C21 compound treatment -0.016 -0.0156 -2.11 -0.012 -0.012 -1.75 -2.7331 -0.9958 3020438 ChemDiv3_001121 Cc1n[nH]c(=S)n(/N=C/C=C/c2ccccc2)c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C22 compound treatment 0.0035 0.00386 0.52 1.0E-4 1.21E-4 0.02 0.3824 0.7305 1314862 ChemDiv3_001122 CC(Oc1ccc2ccccc2c1)C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C23 mock treatment 0.0035 0.00386 0.52 0.0021 0.00213 0.31 0.5896 0.969 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 C24 positive control -0.0968 -0.0964 -13.05 -0.0969 -0.0969 -14.16 -19.2392 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D01 compound treatment -0.0215 -0.0211 -2.86 -0.0266 -0.0266 -3.89 -4.768 -0.9885 3020439 ChemDiv3_001123 Clc1ccc(cc1)c2ncc3ccccn23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D02 compound treatment -0.0065 -0.00611 -0.83 -0.0049 -0.0049 -0.72 -1.0911 -0.9975 1146210 ChemDiv3_001124 CN(C)CCNc1cnn(c2ccccc2)c(=O)c1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D03 compound treatment 0.0095 0.00991 1.34 0.0101 0.0101 1.48 1.9912 0.9989 1432100 ChemDiv3_001125 COC(=O)C1=C(CCS1)NC(=O)c2ccc(cc2)S(=O)(=O)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D04 compound treatment -0.0015 -0.00113 -0.15 0.0021 0.0021 0.31 0.1079 0.3149 1339626 ChemDiv3_001126 OC(=O)CCC(=O)Nc1sc2CCCCc2c1C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D05 compound treatment -0.0015 -0.00113 -0.15 1.0E-4 1.26E-4 0.02 -0.0957 -0.6182 1228834 ChemDiv3_001127 CCCCc1c(O)nc(SCCN(C)C)n(c2ccccc2)c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D06 compound treatment -0.0015 -0.00113 -0.15 -0.0019 -0.00187 -0.27 -0.3023 -0.9627 3020440 ChemDiv3_001128 OC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D07 compound treatment 0.0195 0.0199 2.69 0.0161 0.0161 2.35 3.5683 0.9977 1175621 ChemDiv3_001129 Cc1c(Cl)c(O)c(Cl)c(C)c1N(S(=O)(=O)c2ccccc2)S(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D08 compound treatment -0.0375 -0.0371 -5.02 -0.0249 -0.0249 -3.64 -6.1239 -0.9875 1419799 ChemDiv3_001130 COc1ccc(CNCc2cccc(OC)c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D09 compound treatment 0.0305 0.0309 4.18 0.0271 0.0271 3.96 5.7578 0.9996 1117976 ChemDiv3_001131 CCOC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D10 compound treatment 0.0025 0.00286 0.39 -9.0E-4 -8.74E-4 -0.13 0.1839 0.4504 1501667 ChemDiv3_001132 COC(=O)c1ccc(Oc2nc(OC)nc(n2)N(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D11 compound treatment -0.0175 -0.0171 -2.31 0.0191 0.0191 2.79 0.3365 0.0928 3118749 ChemDiv3_001133 COc1ccc(cc1)C(=O)N2N3ON=C(N3c4ccccc24)c5c(C)cc(C)cc5C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D12 compound treatment -0.0035 -0.00314 -0.42 -0.0039 -0.00387 -0.57 -0.7004 -0.9899 1634877 ChemDiv3_001134 Cc1nc(=O)c(c(C)n1c2ccc(cc2)C(=O)O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D13 compound treatment 0.0095 0.00991 1.34 0.0081 0.0081 1.18 1.7846 0.998 3118750 ChemDiv3_001135 COc1ccc(OC)c(c1)c2cc(on2)C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D14 compound treatment -0.0015 -0.00113 -0.15 0.0041 0.00413 0.6 0.3176 0.5105 1149659 ChemDiv3_001136 Cc1cc(nn1C(CC(=O)O)C(=O)O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D15 compound treatment 0.0175 0.0179 2.42 0.0181 0.0181 2.64 3.5835 0.9991 3020658 ChemDiv3_001137 Cn1c(=O)n(Cc2ccccc2)c(=O)c3n(Cc4ccccc4)c(Cl)nc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D16 compound treatment -5.0E-4 -1.35E-4 -0.02 1.0E-4 1.26E-4 0.02 1.0E-4 0.0022 1680766 ChemDiv3_001138 NS(=O)(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)N3CCOCC3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D17 compound treatment -0.0085 -0.00809 -1.1 -0.0049 -0.0049 -0.72 -1.2816 -0.9788 1707287 ChemDiv3_001139 COc1ccc(cc1)c2nc(=O)c3ccccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D18 compound treatment -0.0075 -0.00713 -0.97 -0.0039 -0.00387 -0.57 -1.0833 -0.9676 3118751 ChemDiv3_001140 Cc1nc2ccccc2c(=O)n1NC(=O)/C=C/c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D19 compound treatment -0.0065 -0.00611 -0.83 -0.0019 -0.00187 -0.27 -0.7781 -0.8936 1655686 ChemDiv3_001141 C(Oc1ccccc1)c2nc3c4c5CCCCc5sc4ncn3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D20 compound treatment 0.0015 0.00186 0.25 0.0011 0.00113 0.16 0.2948 0.9784 1270051 ChemDiv3_001142 CCN(C(=O)C1c2ccccc2Oc3ccccc13)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D21 compound treatment -0.0225 -0.0221 -2.99 -0.0179 -0.0179 -2.62 -3.9649 -0.9978 3020662 ChemDiv3_001143 CC(C)(C)N1Sc2ccccc2NC1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D22 compound treatment -0.0365 -0.0361 -4.89 -0.0259 -0.0259 -3.78 -6.1315 -0.992 1371498 ChemDiv3_001144 Clc1ccc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCCCCC3)nc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D23 mock treatment 5.0E-4 8.63E-4 0.12 0.0031 0.00313 0.46 0.4055 0.8603 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 D24 positive control -0.0965 -0.0961 -13.01 -0.0966 -0.0966 -14.11 -19.1795 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E01 compound treatment -0.0025 -0.00214 -0.29 -9.0E-4 -9.04E-4 -0.13 -0.2978 -0.9371 3020664 ChemDiv3_001145 NN(CCC#N)C1=NS(=O)(=O)c2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E02 compound treatment -0.0015 -0.00115 -0.16 -0.0019 -0.00187 -0.27 -0.3033 -0.9637 1565298 ChemDiv3_001146 Cc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E03 compound treatment 0.0025 0.00291 0.39 -9.0E-4 -9.04E-4 -0.13 0.1846 0.4451 1023964 ChemDiv3_001147 O=c1cc(ss1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E04 compound treatment 0.0035 0.00386 0.52 0.0011 0.00113 0.16 0.4863 0.8866 1128679 ChemDiv3_001148 OC(=O)C1CCCN(C1)S(=O)(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E05 compound treatment -0.0085 -0.0081 -1.1 -0.0099 -0.00986 -1.44 -1.795 -0.9909 3020666 ChemDiv3_001149 NC(=O)c1cccc(/N=C/c2cccc(Cl)c2Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E06 compound treatment 0.0623 0.0627 8.49 0.0507 0.0507 7.41 11.2401 0.9977 1433984 ChemDiv3_001150 COC(=O)C1=C(C)NC2=C(C1c3ccccc3)C(=O)CC(C2)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E07 compound treatment -0.0285 -0.0281 -3.8 -0.0219 -0.0219 -3.2 -4.9525 -0.9963 1622867 ChemDiv3_001151 CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E08 compound treatment -5.0E-4 -1.35E-4 -0.02 0.0041 0.00413 0.6 0.4133 0.6854 3118752 ChemDiv3_001152 CC(C)c1cc(C(C)C)c(N)c(c1)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E09 compound treatment -0.0198 -0.0194 -2.63 0.0181 0.0181 2.64 0.013 0.0035 3020668 ChemDiv3_001153 CC(C)OC(=O)CCN1C(=O)/C(=C/c2ccccc2)/SC1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E10 compound treatment 0.0015 0.00186 0.25 0.0011 0.00113 0.16 0.2948 0.9784 1484844 ChemDiv3_001154 CC(=O)Nc1ccc(cc1)N2C(SCC2=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E11 compound treatment -0.0235 -0.0231 -3.13 -0.0089 -0.0089 -1.3 -3.1307 -0.9245 1314682 ChemDiv3_001155 O=C(Nc1nccs1)c2cccc(c2)S(=O)(=O)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E12 compound treatment 0.0115 0.0119 1.61 0.0081 0.0081 1.18 1.976 0.9884 3020722 ChemDiv3_001156 COc1cc(/C=C\2/S/C(=N\c3cc(C)cc(C)c3)/NC2=O)cc(Br)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E13 compound treatment 0.0305 0.0309 4.18 0.0361 0.0361 5.27 6.6876 0.9934 1326481 ChemDiv3_001157 Sc1nnc(CCn2c3ccccc3c4ccccc24)n1CC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E14 compound treatment -0.0035 -0.00314 -0.42 0.0031 0.00313 0.46 0.0228 0.0366 3020724 ChemDiv3_001158 Cc1ccc(cc1)c2nnc(SCC=C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E15 compound treatment -0.0515 -0.0511 -6.92 -0.0369 -0.0369 -5.39 -8.7039 -0.9924 1337418 ChemDiv3_001159 O=S(=O)(N1CCCCC1)c2ccc3ccccc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E16 compound treatment -0.0665 -0.0661 -8.95 -0.0469 -0.0469 -6.85 -11.1729 -0.9913 3020725 ChemDiv3_001160 CN(/N=C/c1cccc(Br)c1)S(=O)(=O)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E17 compound treatment 0.0265 0.0269 3.64 0.0361 0.0361 5.27 6.3047 0.9837 1502789 ChemDiv3_001161 Cc1ccc(cc1)C(=O)Nc2cc3ccccc3oc2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E18 compound treatment -0.0365 -0.0361 -4.89 -0.0159 -0.0159 -2.32 -5.0984 -0.9423 1562439 ChemDiv3_001162 OCCc1c(c2ccccc2)n(Cc3ccccc3)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E19 compound treatment -0.0175 -0.0171 -2.31 -0.0049 -0.0049 -0.72 -2.1431 -0.8846 1347662 ChemDiv3_001163 CC(NC(=O)COc1ccccc1C(C)(C)C)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E20 compound treatment 0.0075 0.00791 1.07 0.0081 0.0081 1.18 1.5931 0.9988 3118753 ChemDiv3_001164 OC(=O)/C=C/C(=O)Nc1sc2CCCc2c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E21 compound treatment 0.0125 0.0129 1.75 0.0161 0.0161 2.35 2.8983 0.9893 1411190 ChemDiv3_001165 COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)C(C)C)C(=O)OC)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E22 compound treatment 0.0135 0.0139 1.88 0.0121 0.0121 1.77 2.5807 0.9995 3118754 ChemDiv3_001166 COc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E23 mock treatment -5.0E-4 -1.4E-4 -0.02 -0.0019 -0.00187 -0.27 -0.2071 -0.7542 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 E24 positive control -0.0965 -0.0961 -13.01 -0.0986 -0.0986 -14.41 -19.3861 -0.9987 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F01 compound treatment -0.0305 -0.0301 -4.07 -0.0269 -0.0269 -3.93 -5.6605 -0.9998 1523805 ChemDiv3_001167 Clc1ccc(cc1Cl)c2csc(NC(=O)C3CC3)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F02 compound treatment -0.0295 -0.0291 -3.94 -0.0309 -0.0309 -4.52 -5.978 -0.9977 1457223 ChemDiv3_001168 COc1ccccc1NC(=O)CSc2nc3ccccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F03 compound treatment 0.0035 0.00386 0.52 -0.0019 -0.00187 -0.27 0.1763 0.2986 1694096 ChemDiv3_001169 Cc1nc2cc(NC(=O)c3ccc(cc3)N4C(=O)CCC4=O)ccc2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F04 compound treatment 0.0085 0.0089 1.21 0.0151 0.0151 2.21 2.4121 0.9596 1719103 ChemDiv3_001170 CCC1(CC)Cc2ccccc2-c3nc4SCCn4c(=O)c31 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F05 compound treatment -5.0E-4 -1.4E-4 -0.02 -9.0E-4 -8.74E-4 -0.13 -0.1037 -0.8032 1784397 ChemDiv3_001171 CCCCc1c(O)nc(SCCC(=O)O)[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F06 compound treatment -0.0025 -0.0021 -0.28 -9.0E-4 -9.04E-4 -0.13 -0.294 -0.9396 3118755 ChemDiv3_001172 COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F07 compound treatment 0.018 0.0184 2.49 0.026 0.026 3.8 4.4476 0.9791 1922655 ChemDiv3_001173 Cc1ccc(cc1)N2C(=O)/C(=C/C=C/c3ccccc3)/SC2=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F08 compound treatment -0.0375 -0.0371 -5.02 -0.0159 -0.0159 -2.32 -5.1941 -0.9387 1328915 ChemDiv3_001174 COc1cccc(c1)N2C(=O)CC(SCC(=O)Nc3ccc4ccccc4c3)C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F09 compound treatment -0.0095 -0.0091 -1.23 -9.0E-4 -9.04E-4 -0.13 -0.9641 -0.7785 1522826 ChemDiv3_001175 Cc1ccc2n(C)cc(C(=O)O)c(=O)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F10 compound treatment -0.0175 -0.0171 -2.31 -0.0079 -0.00786 -1.15 -2.4489 -0.9478 3118902 ChemDiv3_001176 O=C(COC(=O)c1cccs1)c2ccc3OCCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F11 compound treatment -0.0235 -0.0231 -3.13 -0.0049 -0.0049 -0.72 -2.7175 -0.8472 3118903 ChemDiv3_001177 Cc1cc(C)c(C2=NON3N(C(=O)c4cccs4)c5ccccc5N32)c(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F12 compound treatment -5.0E-4 -1.4E-4 -0.02 0.0041 0.00413 0.6 0.4128 0.6845 1311807 ChemDiv3_001178 Cc1noc(n1)c2ccccc2OC(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F13 compound treatment 5.0E-4 9.05E-4 0.12 0.0061 0.0061 0.89 0.7164 0.7969 3020393 ChemDiv3_001179 CCOC(=O)c1cc(no1)c2cc(OC)ccc2OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F14 compound treatment -0.0095 -0.00914 -1.24 0.0031 0.00313 0.46 -0.5515 -0.4184 1637396 ChemDiv3_001180 COc1nc(C)nc(NCC=C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F15 compound treatment 0.0575 0.0579 7.84 0.0631 0.0631 9.22 12.0618 0.9967 3118904 ChemDiv3_001181 Cc1ccc(cc1)C2C(=C(Oc3ccccc23)c4cccs4)C=C5C(=O)NC(=O)NC5=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F16 compound treatment -0.0015 -0.00115 -0.16 0.0011 0.00113 0.16 0.0067 0.0296 1442359 ChemDiv3_001182 COc1ccc(OCC(O)Cn2nc(C)cc2C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F17 compound treatment -0.011 -0.0106 -1.43 0.002 0.002 0.29 -0.808 -0.5521 3118905 ChemDiv3_001183 CN(C)c1ccc(N/C=C/2\N=C(OC2=O)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F18 compound treatment -0.0075 -0.00713 -0.97 -9.0E-4 -8.74E-4 -0.13 -0.7733 -0.7937 1362058 ChemDiv3_001184 COc1cccc(CC(=O)Nn2c(C)nc3ccccc3c2=O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F19 compound treatment -0.0015 -0.00113 -0.15 -0.0019 -0.00187 -0.27 -0.3023 -0.9627 3118906 ChemDiv3_001185 C1CCc2c(C1)sc3ncn4nc(nc4c23)c5cccnc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F20 compound treatment -0.0195 -0.0191 -2.59 -0.0079 -0.00786 -1.15 -2.6404 -0.9334 1616159 ChemDiv3_001186 Cc1ccc(CNC(=O)C2c3ccccc3Oc4ccccc24)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F21 compound treatment -5.0E-4 -1.35E-4 -0.02 0.0021 0.00213 0.31 0.2067 0.6643 1782607 ChemDiv3_001187 CCC(CC(C)(C)O)c1n[nH]c(=S)n1CC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F22 compound treatment -0.0035 -0.00314 -0.42 -9.0E-4 -8.74E-4 -0.13 -0.3904 -0.8809 3118907 ChemDiv3_001188 O=C(CSC1=NC(=O)C(C(=O)N1)c2ccccc2)NC3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F23 mock treatment 0.0015 0.00186 0.25 -9.0E-4 -8.79E-4 -0.13 0.0877 0.3095 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 F24 positive control -0.0988 -0.0984 -13.32 -0.0986 -0.0986 -14.41 -19.6063 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G01 compound treatment 5.0E-4 8.65E-4 0.12 -0.0039 -0.00386 -0.56 -0.3164 -0.5488 3020400 ChemDiv3_001189 C=CCn1c(n[nH]c1=S)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G02 compound treatment 0.0715 0.0719 9.73 0.0777 0.0777 11.35 14.9103 0.9971 1285595 ChemDiv3_001190 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nc-3c(CCc4ccccc34)s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G03 compound treatment -0.0035 -0.00314 -0.42 -0.0029 -0.00287 -0.42 -0.5971 -1.0 1230309 ChemDiv3_001191 C[N+]1(CCC2CC1)C(=C)C2(O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G04 compound treatment -0.0145 -0.0141 -1.91 -0.0049 -0.0049 -0.72 -1.8559 -0.9106 3118908 ChemDiv3_001192 COc1ccc2c(C)cc(Sc3nnnn3c4ccccc4)nc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G05 compound treatment -0.0405 -0.0401 -5.43 -0.0339 -0.0339 -4.95 -7.341 -0.999 3020403 ChemDiv3_001193 Cc1ccc(/N=C\2/C(=O)Nc3ccccc23)c(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G06 compound treatment 0.0395 0.0399 5.4 0.0467 0.0467 6.82 8.6443 0.9933 1391577 ChemDiv3_001194 COC(=O)C1=C(C)NC2=C(C1c3ccccc3OC(C)C)C(=O)CC(C2)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G07 compound treatment -0.0025 -0.00214 -0.29 0.0051 0.0051 0.74 0.3221 0.4033 1779181 ChemDiv3_001195 Cc1cc(=O)[nH]c(SC(C(=O)O)c2ccccc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G08 compound treatment 0.0025 0.00291 0.39 0.0181 0.0181 2.64 2.1476 0.8034 1705952 ChemDiv3_001196 O=C(C(Sc1nc2ccccc2[nH]1)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G09 compound treatment -0.0085 -0.00809 -1.1 0.0011 0.0011 0.16 -0.6617 -0.5975 3020442 ChemDiv3_001197 COc1ccc(/C=N/N2C(=O)/C(=C/c3ccc(OC)cc3)/SC2=S)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G10 compound treatment -0.0025 -0.00214 -0.29 0.0061 0.00613 0.9 0.4285 0.4556 1503189 ChemDiv3_001198 CNC(=O)c1ccc2nc(N)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G11 compound treatment -0.0015 -0.00113 -0.15 0.0091 0.00913 1.33 0.8342 0.6215 1316072 ChemDiv3_001199 O=S(=O)(N1CCCC1)c2cccc(c2)c3nnc(o3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G12 compound treatment -0.0025 -0.0021 -0.28 0.0051 0.0051 0.74 0.3259 0.4091 3118909 ChemDiv3_001200 Cc1cc(/C=C/2\SC(=O)NC2=O)c(C)n1c3cc(C)cc(C)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G13 compound treatment -0.0015 -0.00113 -0.15 0.0041 0.00413 0.6 0.3176 0.5105 3020445 ChemDiv3_001201 CC(=C)Cn1c(SCC(=O)O)nnc1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G14 compound treatment -0.0595 -0.0591 -8.0 -0.0269 -0.0269 -3.93 -8.4365 -0.9465 3118910 ChemDiv3_001202 Cc1ccc(cc1)c2nnc(SC(=O)OCc3ccccc3)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G15 compound treatment 0.0355 0.0359 4.86 0.0401 0.0401 5.86 7.5795 0.9957 3118911 ChemDiv3_001203 COc1ccc(cc1)n2cnc3cc(/N=C/c4nc5ccccc5n4C)ccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G16 compound treatment -0.0555 -0.0551 -7.46 -0.0489 -0.0489 -7.15 -10.3266 -0.9998 3020449 ChemDiv3_001204 CN(/N=C/c1ccc(C)cc1)S(=O)(=O)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G17 compound treatment 0.0015 0.00191 0.26 0.0111 0.0111 1.62 1.3287 0.8094 3118912 ChemDiv3_001205 CCCCC(=O)/C=C/n1c(=S)oc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G18 compound treatment -0.0395 -0.0391 -5.29 -0.0309 -0.0309 -4.52 -6.9353 -0.9969 3020450 ChemDiv3_001206 CNCCc1c(c2ccccc2)n(c3ccccc3)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G19 compound treatment -0.0568 -0.0564 -7.63 -0.0569 -0.0569 -8.31 -11.2776 -0.9991 1598116 ChemDiv3_001207 CC(C)(C)c1ccccc1OCC(=O)Nc2cccc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G20 compound treatment -0.0025 -0.00214 -0.29 0.0011 0.00113 0.16 -0.0881 -0.2649 1411248 ChemDiv3_001208 CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C31C(=O)Nc4ccccc43 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G21 compound treatment -0.0025 -0.00214 -0.29 -9.0E-4 -8.74E-4 -0.13 -0.2947 -0.9326 1864191 ChemDiv3_001209 CCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G22 compound treatment -0.0455 -0.0451 -6.1 -0.0339 -0.0339 -4.95 -7.8196 -0.9946 3020455 ChemDiv3_001210 O=C/1N(Cc2ccccc2)C(=S)S\C1=C/c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G23 mock treatment 0.0015 0.00186 0.25 1.0E-4 1.21E-4 0.02 0.191 0.7546 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 G24 positive control -0.0975 -0.0971 -13.14 -0.0989 -0.0989 -14.45 -19.5128 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H01 compound treatment -0.0055 -0.00509 -0.69 -0.0029 -0.0029 -0.42 -0.7878 -0.9728 3118913 ChemDiv3_001211 O=C(/C(=C/1\Nc2ccccc2S1)/C#N)c3ccc(cc3)C(=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H02 compound treatment 0.0015 0.00186 0.25 0.0041 0.00409 0.6 0.6006 0.9267 3020457 ChemDiv3_001212 FC(F)(F)c1cccc(c1)N2C(=O)CC(C3CCCO3)C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H03 compound treatment 0.0155 0.0159 2.15 0.0131 0.0131 1.91 2.8755 0.9983 1133915 ChemDiv3_001213 CC1CCc2nc(NC(=O)c3ccc(Cc4ccccc4)cc3)sc2C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H04 compound treatment 0.0015 0.00186 0.25 0.0021 0.00213 0.31 0.3981 0.9947 1679724 ChemDiv3_001214 OC(=O)CCSc1nc2ccccc2n1C3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H05 compound treatment 5.0E-4 8.65E-4 0.12 0.0011 0.0011 0.16 0.196 0.9882 3118914 ChemDiv3_001215 COc1ccc(OC)c(N/C=C(\C#N)/c2nc(cs2)c3cc4ccccc4oc3=O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H06 compound treatment -0.0245 -0.0241 -3.26 -0.0079 -0.0079 -1.15 -3.1232 -0.9026 3020524 ChemDiv3_001216 Clc1ccc(SCCc2nc3ccccc3o2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H07 compound treatment -0.0175 -0.0171 -2.31 -0.0089 -0.0089 -1.3 -2.5564 -0.9629 1413360 ChemDiv3_001217 Clc1ccc(SCC2=NN(C(=O)C2)c3nc4ccccc4s3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H08 compound treatment -0.0295 -0.0291 -3.94 -0.0109 -0.0109 -1.59 -3.9117 -0.9207 1533668 ChemDiv3_001218 Cc1ccc(SC2=NS(=O)(=O)c3ccccc23)c(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H09 compound treatment -0.0525 -0.0521 -7.05 -0.0359 -0.0359 -5.25 -8.6963 -0.9894 3118915 ChemDiv3_001219 COc1ccc(OCCSc2nc3ccccc3s2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H10 compound treatment -0.0455 -0.0451 -6.1 -0.0279 -0.0279 -4.08 -7.1997 -0.9807 1368307 ChemDiv3_001220 COc1ccc(cc1)C(=O)CSc2nc3cc(OC)ccc3[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H11 compound treatment -0.0035 -0.00314 -0.42 0.0031 0.00313 0.46 0.0228 0.0366 1480108 ChemDiv3_001221 COc1cc(cc(OC)c1OC)C(=O)NCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H12 compound treatment -0.0565 -0.0561 -7.59 -0.0349 -0.0349 -5.1 -8.9759 -0.9812 1571229 ChemDiv3_001222 COc1ccc(cc1)C(=O)CC(CC(=O)c2ccc(OC)cc2)C#Cc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H13 compound treatment 0.0025 0.00286 0.39 0.0071 0.00713 1.04 1.0104 0.9095 1449253 ChemDiv3_001223 CC(=O)Oc1ccc(cc1)N(C(=O)C)S(=O)(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H14 compound treatment 5.0E-4 8.63E-4 0.12 0.0081 0.00813 1.19 0.9221 0.773 3020527 ChemDiv3_001224 COc1nc(nc(C)c1Br)N(CC=C)C(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H15 compound treatment -5.0E-4 -1.35E-4 -0.02 0.0071 0.00714 1.04 0.7243 0.6946 1303506 ChemDiv3_001225 COc1ccc(CCn2c(C)nc(=O)c(c2C)c3ccccc3)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H16 compound treatment -0.0035 -0.00314 -0.42 -9.0E-4 -8.74E-4 -0.13 -0.3904 -0.8809 1333831 ChemDiv3_001226 NS(=O)(=O)c1ccc(cc1)N2C(=O)C3CC=CCC3C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H17 compound treatment 0.0015 0.00191 0.26 0.0031 0.0031 0.45 0.5022 0.9645 3020529 ChemDiv3_001227 CCc1cc2c(=O)oc(nc2s1)c3ccc(Br)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H18 compound treatment -0.0025 -0.00214 -0.29 0.0041 0.00413 0.6 0.2219 0.3319 1332696 ChemDiv3_001228 CCC(C)NC(=O)Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H19 compound treatment -0.0045 -0.00413 -0.56 -9.0E-4 -8.74E-4 -0.13 -0.4862 -0.8467 1174891 ChemDiv3_001229 OC(=O)C1CC(=C(CC1C(=O)c2ccccc2)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H20 compound treatment -0.0045 -0.00413 -0.56 0.0021 0.00213 0.31 -0.1762 -0.2753 1219244 ChemDiv3_001230 CCCNC(=O)N(C)c1nncnc1C(=O)NC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H21 compound treatment 0.0035 0.00386 0.52 0.0021 0.00213 0.31 0.5896 0.969 1493398 ChemDiv3_001231 O=C1N(CC2OCc3ccccc3CO2)C(=O)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H22 compound treatment -0.0105 -0.0101 -1.37 -0.0039 -0.0039 -0.57 -1.3697 -0.9249 1293274 ChemDiv3_001232 Nc1nc(CSc2nnc3c4ccccc4[nH]c3n2)cs1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H23 mock treatment 5.0E-4 8.6E-4 0.12 0.0011 0.00113 0.16 0.1986 0.9857 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 H24 positive control -0.0998 -0.0994 -13.46 -0.0949 -0.0949 -13.87 -19.3198 -0.9999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I01 compound treatment 5.0E-4 8.65E-4 0.12 -0.0029 -0.00287 -0.42 -0.2142 -0.4912 3119049 ChemDiv3_001233 CCn1c(n[nH]c1=S)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I02 compound treatment -5.0E-4 -9.5E-5 -0.01 -9.0E-4 -8.74E-4 -0.13 -0.0994 -0.7744 3020534 ChemDiv3_001234 Cc1nc(SCC(=O)O)c2c3CCCCc3sc2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I03 compound treatment -0.0045 -0.00411 -0.56 -0.0049 -0.00486 -0.71 -0.8955 -0.9926 1118354 ChemDiv3_001235 Cc1ccc(cc1)C(=O)Nc2ccc3OCCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I04 compound treatment 0.0275 0.0279 3.78 0.0221 0.0221 3.23 4.954 0.9969 1277083 ChemDiv3_001236 CCOC(=O)c1[nH]cnc1C(=O)Nc2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I05 compound treatment 0.0095 0.00988 1.34 0.0071 0.0071 1.04 1.6784 0.9921 3119050 ChemDiv3_001237 COc1ccc(/C=N/n2cnc3n(C)c(=O)n(\N=C\c4ccc(OC)cc4)c(=O)c23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I06 compound treatment -0.0355 -0.0351 -4.75 -0.0209 -0.0209 -3.05 -5.5192 -0.9772 3020597 ChemDiv3_001238 COC(=O)Sc1nnc(o1)c2ccc(Br)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I07 compound treatment -0.0075 -0.00713 -0.97 1.0E-4 1.26E-4 0.02 -0.67 -0.6935 3020599 ChemDiv3_001239 Cc1cc(=O)[nH]c(SCC(=O)N)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I08 compound treatment -0.0115 -0.0111 -1.5 -0.0119 -0.0119 -1.74 -2.292 -0.9973 3119051 ChemDiv3_001240 Cc1ccc(/N=C(\NC(=S)N)/c2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I09 compound treatment -0.0185 -0.0181 -2.45 -0.0139 -0.0139 -2.03 -3.1687 -0.9957 3020601 ChemDiv3_001241 CN1CCN(CC1)NC(=O)CCN2C(=O)/C(=C\c3ccccc3)/SC2=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I10 compound treatment 0.0045 0.00487 0.66 0.0091 0.00913 1.33 1.4085 0.9471 3119052 ChemDiv3_001242 CN(C)c1cc[n+](cc1)C(=O)N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I11 compound treatment 0.0353 0.0357 4.83 0.0357 0.0357 5.22 7.1058 0.9993 3119053 ChemDiv3_001243 COc1ccccc1NC(=O)c/2cc3ccccc3o\c2=N/c4ccccc4F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I12 compound treatment -0.0065 -0.00609 -0.83 0.0121 0.0121 1.77 0.6662 0.3416 1781772 ChemDiv3_001244 Cc1cc(/C=C(\C#N)/c2ccccc2)c(C)n1c3cc(C)cc(C)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I13 compound treatment 0.0015 0.00186 0.25 0.0051 0.00513 0.75 0.7081 0.8959 1709347 ChemDiv3_001245 COc1ccc(cc1OC)c2nnc(S)n2c3ccccc3C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I14 compound treatment 0.0375 0.0379 5.13 0.0301 0.0301 4.4 6.7378 0.997 1417740 ChemDiv3_001246 OC(COc1cccc2cccnc12)Cn3c4ccccc4c5ccccc35 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I15 compound treatment -0.0095 -0.00912 -1.24 -0.0019 -0.00187 -0.27 -1.0671 -0.8434 1639763 ChemDiv3_001247 CC(C)(C)c1ccc(Cn2c(=N)n(CC(=O)O)c3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I16 compound treatment -0.0025 -0.00214 -0.29 1.0E-4 1.26E-4 0.02 -0.1914 -0.6609 3119054 ChemDiv3_001248 COc1ccc(CC/N=C/2\SCC(=O)N2Cc3ccccc3)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I17 compound treatment -0.0035 -0.0031 -0.42 -0.0029 -0.0029 -0.42 -0.5963 -1.0 3020607 ChemDiv3_001249 Oc1ccccc1/C=N/N2C(=O)C3C4CC(C=C4)C3C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I18 compound treatment -0.0225 -0.0221 -2.99 -0.0259 -0.0259 -3.78 -4.7914 -0.9932 1913826 ChemDiv3_001250 COc1ccc(cc1)n2ccc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I19 compound treatment -0.0105 -0.0101 -1.37 -0.0029 -0.00286 -0.42 -1.2623 -0.8832 3119055 ChemDiv3_001251 CCN1C(=O)/C(=C/2\SC(=S)N(C2=O)c3cccc(Cl)c3)/c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I20 compound treatment -0.0675 -0.0671 -9.08 -0.0629 -0.0629 -9.19 -12.9217 -1.0 1707679 ChemDiv3_001252 Cc1ccc(Oc2ccccc2)c(NC(=O)c3ccccc3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I21 compound treatment 0.0035 0.00391 0.53 0.0041 0.00409 0.6 0.7959 0.9982 1775109 ChemDiv3_001253 CC(C)n1c(=S)[nH]c2n(C)c(=O)[nH]c(=O)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I22 compound treatment -0.0165 -0.0161 -2.18 -0.0109 -0.0109 -1.59 -2.6673 -0.9882 3020611 ChemDiv3_001254 Oc1ccc(CN2CCCC2)c3cccnc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I23 mock treatment 0.0015 0.00186 0.25 0.0011 0.00113 0.16 0.2948 0.9784 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 I24 positive control -0.0988 -0.0984 -13.32 -0.0969 -0.0969 -14.16 -19.4307 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J01 compound treatment -5.0E-4 -9.5E-5 -0.01 0.0031 0.0031 0.45 0.3107 0.6867 3119056 ChemDiv3_001255 CN1/C(=C(\C#N)/C(=O)c2ccc(F)cc2)/Nc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J02 compound treatment 5.0E-4 9.05E-4 0.12 0.0021 0.0021 0.31 0.3031 0.9192 3020669 ChemDiv3_001256 COc1ccc(Br)cc1/C=C/C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J03 compound treatment -0.0215 -0.0211 -2.86 -0.0199 -0.0199 -2.91 -4.0758 -1.0 3119057 ChemDiv3_001257 CC1=C(C(c2ccccc2)n3c(=O)/c(=C/c4cccs4)/sc3=N1)C(=O)Nc5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J04 compound treatment -0.0365 -0.0361 -4.89 -0.0329 -0.0329 -4.81 -6.8548 -1.0 3020672 ChemDiv3_001258 Fc1ccccc1OCCSc2nc3ccccc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J05 compound treatment -0.0275 -0.0271 -3.67 -0.0159 -0.0159 -2.32 -4.2369 -0.9757 3119058 ChemDiv3_001259 FC(F)(F)c1cccc(N/C=C(/C#N)\c2nc(cs2)c3ccc4OCOc4c3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J06 compound treatment -0.037 -0.0366 -4.95 -0.04 -0.04 -5.85 -7.6362 -0.9966 3020674 ChemDiv3_001260 O=C/1N\C(=N/S(=O)(=O)c2ccccc2)\S\C1=C\c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J07 compound treatment -0.0075 -0.00709 -0.96 0.0021 0.0021 0.31 -0.4627 -0.4589 3119059 ChemDiv3_001261 CC1(C)CC(=O)C(=CNC2CCCC2)C(=O)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J08 compound treatment -5.0E-4 -1.35E-4 -0.02 0.0021 0.0021 0.31 0.2036 0.6637 1223136 ChemDiv3_001262 OC(=O)CCC(=O)Nc1cccc(c1)c2nc3ccccc3[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J09 compound treatment 0.0025 0.00286 0.39 0.0041 0.00413 0.6 0.7005 0.9773 1160808 ChemDiv3_001263 CC(=O)Oc1ccccc1C(=O)N2CCCc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J10 compound treatment -0.0395 -0.0391 -5.29 -0.0259 -0.0259 -3.78 -6.4187 -0.9865 1127019 ChemDiv3_001264 N=c1n(CC(=O)c2ccco2)c3ccccc3n1Cc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J11 compound treatment -5.0E-4 -9.5E-5 -0.01 1.0E-4 1.26E-4 0.02 0.0039 0.1733 3020678 ChemDiv3_001265 O=C(CSc1nc2ccccc2s1)OCN3C(=O)c4ccccc4C3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J12 compound treatment 0.0395 0.0399 5.4 0.0531 0.0531 7.76 9.3055 0.9844 3119060 ChemDiv3_001266 C1C(=CC(=NN=C1c2cccs2)c3cccs3)c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J13 compound treatment -0.0085 -0.00813 -1.1 0.0031 0.00309 0.45 -0.4599 -0.3865 1124209 ChemDiv3_001267 O=C(CCN1C(=O)c2ccccc2C1=O)Oc3ccc4c5CCCc5c(=O)oc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J14 compound treatment 5.0E-4 8.65E-4 0.12 0.0091 0.00913 1.33 1.0256 0.7663 3020681 ChemDiv3_001268 CCNc1nc(NCC)nc(OCCOC(=O)C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J15 compound treatment 0.0245 0.0249 3.37 0.0271 0.0271 3.96 5.1834 0.9968 1222243 ChemDiv3_001269 COc1ccc(cc1OC)C2=CC(c3ccccc3)c4ccccc4O2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J16 compound treatment 0.0025 0.00291 0.39 0.0021 0.0021 0.31 0.4946 0.9923 1443019 ChemDiv3_001270 O=C(Nc1ccc(cc1)N2CCCCC2)c3ccncc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J17 compound treatment -5.0E-4 -1.35E-4 -0.02 0.0031 0.00313 0.46 0.31 0.6783 1518842 ChemDiv3_001271 CCOC(=O)c1cc2c3c4CCCCc4oc3cc(I)c2oc1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J18 compound treatment 0.0025 0.00291 0.39 0.0041 0.0041 0.6 0.7012 0.9793 3020684 ChemDiv3_001272 FC(F)(F)c1ccccc1NC(=O)C2c3ccccc3Oc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J19 compound treatment -0.0105 -0.0101 -1.37 -0.0019 -0.0019 -0.28 -1.1631 -0.834 3119061 ChemDiv3_001273 Fc1ccc(/N=C/2\SC(CC(=O)N2CCc3ccccc3)C(=O)NCCc4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J20 compound treatment -0.0065 -0.00611 -0.83 -0.0019 -0.00187 -0.27 -0.7781 -0.8936 1484388 ChemDiv3_001274 Cc1cccc(NC(=O)c2ccc(C)c(c2)S(=O)(=O)N3CCCC3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J21 compound treatment 5.0E-4 9.05E-4 0.12 0.0041 0.0041 0.6 0.5098 0.8346 3020364 ChemDiv3_001275 CN(C)c1ccc(/C=C(\C#N)/C(=C(C#N)C#N)N)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J22 compound treatment 0.0145 0.0149 2.02 0.0161 0.0161 2.35 3.0897 0.9971 1381241 ChemDiv3_001276 Nc1ccccc1Nc2c(N)c(=O)oc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J23 mock treatment 0.0025 0.00286 0.39 0.0031 0.00313 0.46 0.5972 0.9967 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 J24 positive control -0.0988 -0.0984 -13.32 -0.0929 -0.0929 -13.57 -19.0174 -1.0 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K01 compound treatment 0.0275 0.0279 3.78 0.0401 0.0401 5.86 6.8137 0.9775 3020366 ChemDiv3_001277 Oc1ccccc1N2C(=O)/C(=C/c3ccc(Br)cc3)/C=C2c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K02 compound treatment -5.0E-4 -1.35E-4 -0.02 1.0E-4 1.26E-4 0.02 1.0E-4 0.0022 3119062 ChemDiv3_001278 CCOC(=O)c1cnn(c1N)c2nc(C)cc(C)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K03 compound treatment -5.0E-4 -1.35E-4 -0.02 0.0011 0.00113 0.16 0.1034 0.6247 1164643 ChemDiv3_001279 Cc1nn(c(C)c1Sc2n[nH]c(=O)[nH]c2=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K04 compound treatment -0.0055 -0.00509 -0.69 -0.0049 -0.0049 -0.72 -0.9944 -0.9998 3119063 ChemDiv3_001280 Cc1ccc2nc(Nc3ccccc3)nc(c4ccccc4)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K05 compound treatment 0.0015 0.00186 0.25 0.0021 0.00213 0.31 0.3981 0.9947 1371214 ChemDiv3_001281 CCOC(=O)c1cnn(c1NC(=O)c2ccccc2F)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K06 compound treatment 5.0E-4 8.65E-4 0.12 0.0011 0.00113 0.16 0.1991 0.9861 3020371 ChemDiv3_001282 COC(=O)C(C)Sc1nnc(o1)c2ccc(Br)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K07 compound treatment -0.007 -0.0066 -0.89 0.003 0.003 0.44 -0.3218 -0.3237 3119064 ChemDiv3_001283 Cc1nc(cs1)c2c(oc3cc(O)ccc3c2=O)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K08 compound treatment -0.0245 -0.0241 -3.26 -0.0199 -0.0199 -2.91 -4.3629 -0.9984 3020374 ChemDiv3_001284 Brc1ccc(cc1)n2c(nc(=S)c3CCCCc32)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K09 compound treatment 0.0385 0.0389 5.27 0.0401 0.0401 5.86 7.8667 0.9986 3119065 ChemDiv3_001285 CSc1nnc(c(=O)n1/N=C/c2c(O)ccc3ccccc23)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K10 compound treatment -5.0E-4 -1.35E-4 -0.02 0.0071 0.00709 1.04 0.7191 0.6945 3020376 ChemDiv3_001286 CCN(CC)C(=O)[n+]1ccc(OC)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K11 compound treatment -5.0E-4 -1.4E-4 -0.02 0.0041 0.00413 0.6 0.4128 0.6845 1516068 ChemDiv3_001287 CCCOC(=O)C1=C(C)N(CC)C(=O)NC1c2ccccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K12 compound treatment 0.0395 0.0399 5.4 0.0561 0.0561 8.2 9.6155 0.9795 3119198 ChemDiv3_001288 CCOC(=O)c1ccc(cc1)n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K13 compound treatment -0.0085 -0.00813 -1.1 0.0031 0.00313 0.46 -0.4558 -0.3823 3119199 ChemDiv3_001289 Cc1ccc(/C=N/c2ccc(Br)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K14 compound treatment 0.0345 0.0349 4.73 0.0391 0.0391 5.71 7.3805 0.9956 3020408 ChemDiv3_001290 COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)/c(=O)n2C1c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K15 compound treatment -0.0465 -0.0461 -6.24 -0.0319 -0.0319 -4.66 -7.7087 -0.9897 1548396 ChemDiv3_001291 CC(C)(C)C(O)Cn1c(=N)n(CCN2CCCCC2)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K16 compound treatment 5.0E-4 8.65E-4 0.12 0.0041 0.00413 0.6 0.509 0.829 3020412 ChemDiv3_001292 CC1=NN(C(=O)c2ccc(Cl)cc2)C(C)(C)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K17 compound treatment 0.0085 0.0089 1.21 0.0231 0.0231 3.37 3.2386 0.9038 3119200 ChemDiv3_001293 Brc1cccc(c1)C2CC(=O)c3c(N2)ccc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K18 compound treatment 0.0215 0.0219 2.97 0.0221 0.0221 3.23 4.3797 0.9991 1559376 ChemDiv3_001294 CCCCN1CCc2c([nH]c3c(C)cccc23)C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K19 compound treatment -0.0265 -0.0261 -3.53 -0.0249 -0.0249 -3.64 -5.071 -0.9999 3119201 ChemDiv3_001295 CCN1C(=O)/C(=C/2\SC(=S)N(C2=O)c3ccc(OC)cc3)/c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K20 compound treatment -0.0095 -0.00911 -1.23 0.0271 0.0271 3.96 1.9278 0.4649 1381466 ChemDiv3_001296 COc1ccc(cc1)n2c(nc3cc4OCOc4cc23)c5ccc(Br)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K21 compound treatment -0.0625 -0.0621 -8.41 -0.0379 -0.0379 -5.54 -9.8602 -0.9795 1048818 ChemDiv3_001297 O=C(Oc1ccccc1)C(c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K22 compound treatment 0.0055 0.00587 0.79 0.0061 0.00613 0.9 1.1943 0.9982 1302006 ChemDiv3_001298 CCc1nc(C)cn1S(=O)(=O)c2cc(OC)ccc2OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K23 mock treatment 0.0015 0.00186 0.25 0.0021 0.00213 0.31 0.3981 0.9947 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 K24 positive control -0.0985 -0.0981 -13.28 -0.0976 -0.0976 -14.26 -19.4743 -0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L01 compound treatment 0.0445 0.0449 6.08 0.0431 0.0431 6.3 8.751 0.9998 3119202 ChemDiv3_001299 CN1/C(=C(\C#N)/C(=O)c2ccccc2NS(=O)(=O)c3ccc(C)cc3)/Nc4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L02 compound treatment -0.009 -0.0086 -1.16 -0.007 -0.007 -1.02 -1.5464 -0.998 1913204 ChemDiv3_001300 OC(=O)/C=C/c1ccc(o1)c2ccc(Br)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L03 compound treatment -0.0075 -0.00713 -0.97 -0.0069 -0.00687 -1.0 -1.3932 -0.9998 1267306 ChemDiv3_001301 Clc1ccc(OCC(=O)NCc2n[nH]c(=S)n2c3cccc(Cl)c3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L04 compound treatment -0.0075 -0.00713 -0.97 -0.0039 -0.00387 -0.57 -1.0833 -0.9676 1204085 ChemDiv3_001302 O=C1CC(CC(=C1)NC2CCCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L05 compound treatment -0.0195 -0.0191 -2.59 -0.0029 -0.0029 -0.42 -2.1279 -0.8123 3119203 ChemDiv3_001303 Fc1ccccc1N/C=C(\C#N)/c2nc(cs2)c3cc4ccccc4oc3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L06 compound treatment 0.004 0.00441 0.6 0.007 0.007 1.02 1.1444 0.9671 3119204 ChemDiv3_001304 O=C/1N\C(=N\S(=O)(=O)c2ccccc2)\S\C1=C/3\C(=O)Nc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L07 compound treatment -0.0105 -0.0101 -1.37 -9.0E-4 -9.04E-4 -0.13 -1.0598 -0.7719 3020464 ChemDiv3_001305 CC1(C)CC(=O)C(=CNCc2ccc(F)cc2)C(=O)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L08 compound treatment -0.0045 -0.00413 -0.56 -0.0039 -0.00387 -0.57 -0.7961 -1.0 1301856 ChemDiv3_001306 OC(=O)c1ccc(CN2C(=O)c3ccc(cc3C2=O)C(=O)O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L09 compound treatment -0.0015 -0.00111 -0.15 0.0031 0.00309 0.45 0.213 0.4484 1358651 ChemDiv3_001307 OC1(N(CCc2ccccc2)C(=O)c3ccccc31)c4ncc[nH]4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L10 compound treatment -0.0195 -0.0191 -2.59 -0.0099 -0.00987 -1.44 -2.8481 -0.9621 3119205 ChemDiv3_001308 O=C(CN1C2=NCCCN2c3ccccc13)c4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L11 compound treatment -5.0E-4 -1.35E-4 -0.02 0.0051 0.00513 0.75 0.5166 0.6896 1633574 ChemDiv3_001309 CC1=C(C)CC(C(C1)C(=O)O)C(=O)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L12 compound treatment -0.005 -0.0046 -0.62 -0.004 -0.004 -0.59 -0.8536 -0.9995 1136469 ChemDiv3_001310 Sc1nc2sc3CCCc3c2c(=O)n1Cc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L13 compound treatment 5.0E-4 8.75E-4 0.12 0.0021 0.00209 0.3 0.2992 0.9153 1155907 ChemDiv3_001311 CC(C)CC(N1C(=O)c2ccccc2C1=O)C(=O)Oc3ccc4c5CCCc5c(=O)oc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L14 compound treatment -0.0115 -0.0111 -1.5 -0.0049 -0.00487 -0.71 -1.5657 -0.9419 1677666 ChemDiv3_001312 CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L15 compound treatment 0.0025 0.00291 0.39 0.0061 0.0061 0.89 0.9079 0.9325 3119206 ChemDiv3_001313 COc1cc2cc(C)nc(Cc3cccc4ccccc34)c2cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L16 compound treatment -0.0385 -0.0381 -5.16 -0.0219 -0.0219 -3.2 -5.9097 -0.9737 3020469 ChemDiv3_001314 CCCOC(=O)Nc1cccc(c1)C(=O)OCCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L17 compound treatment -0.015 -0.0146 -1.98 -0.004 -0.004 -0.59 -1.8108 -0.8788 3119207 ChemDiv3_001315 Cc1ccc(cc1)c2csc(NC(=O)/C=C/c3ccco3)c2C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L18 compound treatment -0.0025 -0.0021 -0.28 0.0061 0.0061 0.89 0.4292 0.4592 1128259 ChemDiv3_001316 CCOc1ccc(NC(=O)C2c3ccccc3Oc4ccccc24)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L19 compound treatment -0.0085 -0.0081 -1.1 -0.0059 -0.0059 -0.86 -1.3859 -0.9929 3119208 ChemDiv3_001317 CN/1C(=O)CC(S\C1=N\c2ccc(I)cc2)C(=O)NCCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L20 compound treatment 0.0075 0.00788 1.07 0.0101 0.0101 1.48 1.7969 0.9873 1229602 ChemDiv3_001318 Cc1ccc(cc1C(=O)Oc2cccc3cccnc23)S(=O)(=O)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L21 compound treatment -0.0035 -0.00314 -0.42 -9.0E-4 -8.74E-4 -0.13 -0.3904 -0.8809 1681096 ChemDiv3_001319 COc1cccc(C(O)c2nccn2C)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L22 compound treatment -5.0E-4 -1.35E-4 -0.02 0.0011 0.00113 0.16 0.1034 0.6247 1212845 ChemDiv3_001320 CCn1c(C)nc2c(=O)oc3ccccc3c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L23 mock treatment -0.0025 -0.00214 -0.29 1.0E-4 1.26E-4 0.02 -0.1914 -0.6609 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 L24 positive control -0.0985 -0.0981 -13.28 -0.0989 -0.0989 -14.45 -19.6086 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M01 compound treatment -0.0025 -0.00214 -0.29 -9.0E-4 -9.04E-4 -0.13 -0.2978 -0.9371 3119209 ChemDiv3_001321 O=C/1N(C2CCCCC2)C(=S)S\C1=C/c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M02 compound treatment -0.0165 -0.0161 -2.18 -0.0199 -0.0199 -2.91 -3.5971 -0.9899 3119210 ChemDiv3_001322 COC(=O)CN1C(c2ccccc2)c3cc(C)ccc3N=C1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M03 compound treatment -0.0095 -0.0091 -1.23 -0.0059 -0.0059 -0.86 -1.4806 -0.9849 3020541 ChemDiv3_001323 Clc1ccc(/C=C/2\SC(=O)N(Cc3ccccc3)C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M04 compound treatment 0.0015 0.00191 0.26 0.0061 0.0061 0.89 0.8121 0.8759 3119211 ChemDiv3_001324 NNc1nc(c2ccccc2)c3cc(Cl)ccc3n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M05 compound treatment -0.0295 -0.0291 -3.94 -0.0279 -0.0279 -4.08 -5.6681 -0.9999 3020543 ChemDiv3_001325 CC1=Nc2ccc(Br)cc2C(N1CC(=O)NN)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M06 compound treatment 5.0E-4 8.65E-4 0.12 0.0031 0.00313 0.46 0.4057 0.8606 1584812 ChemDiv3_001326 CC(C(Cc1cc(C)cc(C)c1)C(=O)O)C(=O)NCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M07 compound treatment 0.0035 0.00388 0.52 0.0041 0.0041 0.6 0.7941 0.9978 1680758 ChemDiv3_001327 CCOC(=O)C(C)Oc1ccc2c(=O)c(coc2c1)c3csc(C)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M08 compound treatment -0.0285 -0.0281 -3.8 -0.0089 -0.0089 -1.3 -3.6094 -0.8979 3020614 ChemDiv3_001328 Cn1/c(=N/C(=O)c2ccc(F)cc2)/sc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M09 compound treatment 5.0E-4 8.62E-4 0.12 0.0051 0.00513 0.75 0.6121 0.8075 1701030 ChemDiv3_001329 C1OC(OCC12COC(OC2)c3cccnc3)c4cccnc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M10 compound treatment -0.0385 -0.0381 -5.16 -0.0349 -0.0349 -5.1 -7.2528 -1.0 1243322 ChemDiv3_001330 COC(=O)c1cc(ccc1Cl)N2C(=O)C3C4OC(C)(C=C4)C3C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M11 compound treatment -0.0055 -0.00511 -0.69 -9.0E-4 -8.64E-4 -0.13 -0.578 -0.8227 3119212 ChemDiv3_001331 CC(=O)N/C(=C\c1ccccc1)/C(=O)Nc2cccc(C#N)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M12 compound treatment -5.0E-4 -1.4E-4 -0.02 -9.0E-4 -8.74E-4 -0.13 -0.1037 -0.8032 1297939 ChemDiv3_001332 OC(=O)c1cc(NC(=O)Cc2cccs2)cc(c1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M13 compound treatment -0.0375 -0.0371 -5.02 -0.0149 -0.0149 -2.18 -5.0908 -0.9301 1112646 ChemDiv3_001333 Clc1ccc(cc1)C(=O)Nc2cccc(Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M14 compound treatment -0.0035 -0.00314 -0.42 -9.0E-4 -8.74E-4 -0.13 -0.3904 -0.8809 1527595 ChemDiv3_001334 O=C1CSC(N1C2CCCCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M15 compound treatment -0.0335 -0.0331 -4.48 -0.0289 -0.0289 -4.22 -6.1543 -0.9996 1359293 ChemDiv3_001335 CCCn1c(=N)n(CC(O)c2ccccc2)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M16 compound treatment -0.0075 -0.00713 -0.97 -0.0049 -0.00487 -0.71 -1.1866 -0.9888 1703127 ChemDiv3_001336 Cc1nn(C(CC(=O)O)C(=O)O)c(C)c1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M17 compound treatment -0.0015 -0.0011 -0.15 0.0081 0.0081 1.18 0.7316 0.6137 3119213 ChemDiv3_001337 Cc1ccccc1C2CC(=O)c3c(N2)ccc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M18 compound treatment 0.0025 0.00286 0.39 0.0051 0.00509 0.74 0.7997 0.954 3020623 ChemDiv3_001338 CCCCN1C(=O)/C(=C\2/Sc3ccc(OC)cc3N2C)/SC1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M19 compound treatment 0.0305 0.0309 4.18 0.0181 0.0181 2.64 4.828 0.9755 1127450 ChemDiv3_001339 COC(=O)c1c(NC(=O)c2c(C)onc2c3ccccc3Cl)sc4CCCCc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M20 compound treatment 0.0015 0.00191 0.26 0.0041 0.0041 0.6 0.6055 0.9292 1635195 ChemDiv3_001340 COc1ccc(NC(=O)Nc2c(SC)nsc2SC)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M21 compound treatment -0.0275 -0.0271 -3.67 -0.0249 -0.0249 -3.64 -5.1667 -1.0 3119214 ChemDiv3_001341 Nc1ccc(cc1)C(=O)OCCCc2nc3cc4ccccc4cc3[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M22 compound treatment 0.0025 0.00286 0.39 1.0E-4 1.26E-4 0.02 0.2872 0.7397 1632781 ChemDiv3_001342 Cc1ccc(c(C)c1)S(=O)(=O)N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M23 mock treatment 5.0E-4 8.62E-4 0.12 -0.0019 -0.00187 -0.27 -0.1111 -0.3733 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 M24 positive control -0.0975 -0.0971 -13.14 -0.101 -0.101 -14.76 -19.7298 -0.9983 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N01 compound treatment -0.0075 -0.00709 -0.96 -0.0059 -0.0059 -0.86 -1.2892 -0.9986 1638529 ChemDiv3_001343 COC(=O)C1=C(CCS1)NC(=O)c2ccccc2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N02 compound treatment -5.0E-4 -1.35E-4 -0.02 -0.0049 -0.00487 -0.71 -0.5165 -0.725 1175429 ChemDiv3_001344 Cc1c(oc2ccccc12)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N03 compound treatment -0.0285 -0.0281 -3.8 -0.0339 -0.0339 -4.95 -6.1923 -0.9915 3119343 ChemDiv3_001345 CCOc1cccc(c1)S(=O)(=O)N=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N04 compound treatment -0.0055 -0.00513 -0.7 -0.0029 -0.00287 -0.42 -0.7885 -0.9709 3020687 ChemDiv3_001346 N/C(=N\O)/CSc1nc2ccccc2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N05 compound treatment -0.0325 -0.0321 -4.34 -0.0049 -0.00486 -0.71 -3.5749 -0.812 1691239 ChemDiv3_001347 CCOC(=O)C1CCCN(Cc2ccccc2)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N06 compound treatment -0.0035 -0.00314 -0.42 -0.0039 -0.00386 -0.56 -0.6994 -0.9901 1225871 ChemDiv3_001348 COc1ccc(OCC(=O)N2CCN(CC2)S(=O)(=O)c3ccc(OC)cc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N07 compound treatment 0.0105 0.0109 1.48 0.0081 0.0081 1.18 1.8803 0.994 3119344 ChemDiv3_001349 CCOC(=O)c1sc2nc[nH]c(=O)c2c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N08 compound treatment -0.0075 -0.00713 -0.97 -0.0049 -0.00487 -0.71 -1.1866 -0.9888 1528087 ChemDiv3_001350 Cc1cc(C)nc(Nc2ncc(O)n2c3ccc(Cl)c(Cl)c3)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N09 compound treatment -0.0065 -0.00613 -0.83 -0.0019 -0.00187 -0.27 -0.78 -0.8932 1141041 ChemDiv3_001351 OC(=O)CCP(=O)(O)CN1CCCCCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N10 compound treatment -0.0175 -0.0171 -2.31 -0.0986 -0.0986 -14.41 -11.8238 -0.8103 1699621 ChemDiv3_001352 Clc1ccc(cc1Cl)C(=O)Cn2c(=N)n(Cc3ccccc3)c4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N11 compound treatment -0.0045 -0.00413 -0.56 -9.0E-4 -8.74E-4 -0.13 -0.4862 -0.8467 3020690 ChemDiv3_001353 CCC1C(=O)NC(=NC1=O)SCC(=O)Nc2ccc(Br)cn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N12 compound treatment -0.0045 -0.00413 -0.56 -0.0019 -0.00187 -0.27 -0.5895 -0.9459 1287141 ChemDiv3_001354 CC(=O)Nc1ccc(cc1)C(=O)CSc2nc(C)cc(O)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N13 compound treatment -0.0575 -0.0571 -7.73 -0.0619 -0.0619 -9.04 -11.8611 -0.9969 1716124 ChemDiv3_001355 Cc1cc(OC(=O)C2COc3ccccc3O2)cc(C)c1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N14 compound treatment -5.0E-4 -1.35E-4 -0.02 -0.0029 -0.00287 -0.42 -0.3099 -0.7372 3119345 ChemDiv3_001356 CCN1OCN(C1=N)c2nc(nc(n2)N(C)C)N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N15 compound treatment 0.0643 0.0647 8.76 0.0747 0.0747 10.91 13.9112 0.9941 3119346 ChemDiv3_001357 COc1ccc(cc1)c2cc3cc(OC)c(OC)cc3c(Cc4ccccc4)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N16 compound treatment -0.0035 -0.00314 -0.42 -0.0039 -0.00386 -0.56 -0.6994 -0.9901 1442772 ChemDiv3_001358 CCOC(=O)c1c[nH]c2c(C)c(Cl)ccc2c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N17 compound treatment -0.0145 -0.0141 -1.91 -0.0179 -0.0179 -2.62 -3.1991 -0.988 3119347 ChemDiv3_001359 Cc1cc(C)c2cccc(NC(=S)NC(=O)/C=C/c3ccccc3)c2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N18 compound treatment -5.0E-4 -1.35E-4 -0.02 -0.0019 -0.00187 -0.27 -0.2066 -0.7526 1476763 ChemDiv3_001360 CC1CC(C)CN(C1)C(=O)C2c3ccccc3Oc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N19 compound treatment -0.0055 -0.00513 -0.7 -0.0069 -0.00686 -1.0 -1.2007 -0.984 1211865 ChemDiv3_001361 COc1ccc(cc1)N2C(=O)CC(SCC(=O)O)C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N20 compound treatment -0.0035 -0.0031 -0.42 -0.0069 -0.0069 -1.01 -1.0096 -0.9242 1518987 ChemDiv3_001362 O=C(N1CCCc2ccccc12)c3cccc(c3)S(=O)(=O)NC4CCCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N21 compound treatment -0.0025 -0.00214 -0.29 -0.0049 -0.00487 -0.71 -0.708 -0.9211 1331290 ChemDiv3_001363 CC1=C(C(NC(=O)N1)c2ccccc2)C(=O)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N22 compound treatment -5.0E-4 -1.35E-4 -0.02 -0.0019 -0.00187 -0.27 -0.2066 -0.7526 1486835 ChemDiv3_001364 Cc1nc2c(=O)oc3ccccc3c2n1c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N23 mock treatment -0.0025 -0.00214 -0.29 -0.0029 -0.00287 -0.42 -0.5013 -0.9834 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 N24 positive control -0.0995 -0.0991 -13.42 -0.0969 -0.0969 -14.16 -19.4977 -0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O01 compound treatment -0.0195 -0.0191 -2.59 -0.0239 -0.0239 -3.49 -4.2976 -0.989 1423808 ChemDiv3_001365 CCOc1ccc(cc1Br)C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O02 compound treatment -0.0045 -0.00409 -0.55 -0.0049 -0.0049 -0.72 -0.8987 -0.992 3119348 ChemDiv3_001366 CCN1C(=O)c2cccc3c(NC(=S)NC(=O)c4ccccc4)ccc1c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O03 compound treatment -0.0145 -0.0141 -1.91 -0.0239 -0.0239 -3.49 -3.819 -0.9596 3020430 ChemDiv3_001367 Cc1cccc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3)/SC2=S)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O04 compound treatment -0.0305 -0.0301 -4.07 -0.0059 -0.0059 -0.86 -3.4909 -0.8382 1324540 ChemDiv3_001368 CCOc1ccc(NC(=O)NC2(CC3CC4CC(C3)C2)C4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O05 compound treatment -0.0295 -0.0291 -3.94 -0.0129 -0.0129 -1.89 -4.1184 -0.9431 1278554 ChemDiv3_001369 Clc1cccc(c1)C(=O)NCC(=O)Nc2ccc(Br)cc2C(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O06 compound treatment -0.0065 -0.00613 -0.83 -0.0039 -0.00387 -0.57 -0.9876 -0.9825 1711492 ChemDiv3_001370 CN1N=C(C(NC(=O)C)C1=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O07 compound treatment -0.0085 -0.00813 -1.1 1.0E-4 1.26E-4 0.02 -0.7657 -0.6952 1278126 ChemDiv3_001371 CC(C)Oc1ccc2c(=O)c(c(C)oc2c1)c3ccc4OCCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O08 compound treatment -0.0065 -0.00609 -0.83 -0.0109 -0.0109 -1.59 -1.71 -0.9531 3021156 ChemDiv3_001372 N(=c/1\scc(c2cccs2)n1c3ccccc3)\c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O09 compound treatment -0.0105 -0.0101 -1.37 -0.0019 -0.0019 -0.28 -1.1631 -0.834 3021157 ChemDiv3_001373 FC(F)(F)c1ccccc1/C=C/2\N=C(OC2=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O10 compound treatment -0.026 -0.0256 -3.46 -0.022 -0.022 -3.22 -4.7235 -0.9993 3021158 ChemDiv3_001374 COc1ccccc1NC(=O)/C=C\c2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O11 compound treatment -0.0755 -0.0751 -10.17 -0.0609 -0.0609 -8.9 -13.4809 -0.9978 3119349 ChemDiv3_001375 CCCCn1c(Cc2ccccc2)nc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O12 compound treatment -0.0075 -0.00713 -0.97 -0.0059 -0.00587 -0.86 -1.2899 -0.9983 1533954 ChemDiv3_001376 OC(=O)c1cc(NC(=O)c2cccs2)cc(c1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O13 compound treatment -0.0075 -0.00709 -0.96 -0.0039 -0.0039 -0.57 -1.0826 -0.969 1377349 ChemDiv3_001377 Brc1ccc2oc(=O)c(cc2c1)C(=O)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O14 compound treatment 0.0095 0.00988 1.34 0.0071 0.0071 1.04 1.6784 0.9921 3119350 ChemDiv3_001378 CCOC(=O)CC/1=NN(C(=O)\C1=C/c2cc(OC)c(OC)cc2OC)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O15 compound treatment -0.0265 -0.0261 -3.53 -0.0239 -0.0239 -3.49 -4.9677 -1.0 3021159 ChemDiv3_001379 CCn1c(/C=N/c2ccccc2)nc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O16 compound treatment -0.0155 -0.0151 -2.04 -0.0119 -0.0119 -1.74 -2.6749 -0.9968 1912932 ChemDiv3_001380 CCOC(=O)C1CNN=C1C(=O)OCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O17 compound treatment -0.0155 -0.0151 -2.04 -0.0079 -0.00786 -1.15 -2.2575 -0.9629 1144944 ChemDiv3_001381 CCOC(=O)c1ccc2nc(ccc2c1)C3(CC4CC5CC(C4)C3)C5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O18 compound treatment 0.002 0.00241 0.33 -0.009 -0.009 -1.32 -0.7001 -0.5165 3021160 ChemDiv3_001382 CCN1/C(=C\C(=S)CC)/Sc2ccc(Cl)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O19 compound treatment -0.0065 -0.00613 -0.83 -0.0059 -0.00587 -0.86 -1.1942 -0.9999 1434944 ChemDiv3_001383 Brc1ccc(OCC(=O)NCC2CCCO2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O20 compound treatment -0.0085 -0.00813 -1.1 -0.0079 -0.00787 -1.15 -1.5923 -0.9998 1002861 ChemDiv3_001384 CC(Oc1ccccc1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O21 compound treatment -0.0015 -0.00115 -0.16 -0.0049 -0.00487 -0.71 -0.6132 -0.8413 3119351 ChemDiv3_001385 O=C(Nc1cc2c(ccc3ccccc32)oc1=O)/C=C/c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O22 compound treatment -0.0045 -0.00411 -0.56 -0.0059 -0.00587 -0.86 -0.9999 -0.9779 3021161 ChemDiv3_001386 CCOC(=O)/C=C(\C)/Nc1ccc(Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O23 mock treatment -0.0055 -0.00513 -0.7 -0.0059 -0.00587 -0.86 -1.0985 -0.9945 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 O24 positive control -0.101 -0.101 -13.62 -0.0989 -0.0989 -14.45 -19.8479 -0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P01 compound treatment -0.0095 -0.00911 -1.23 -0.0089 -0.0089 -1.3 -1.7915 -0.9996 1607061 ChemDiv3_001387 COC(=O)C1=C(CCS1)NC(=O)c2cccc(Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P02 compound treatment -0.0065 -0.00613 -0.83 -0.0049 -0.00487 -0.71 -1.0909 -0.9971 3021162 ChemDiv3_001388 CN1CNC(=NS(=O)(=O)c2ccc(NC(=O)C)cc2)NC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P03 compound treatment -0.0075 -0.00713 -0.97 -0.0049 -0.00487 -0.71 -1.1866 -0.9888 1145842 ChemDiv3_001389 CCCCn1c(Br)nc2n(C)c(=O)[nH]c(=O)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P04 compound treatment -0.0085 -0.00813 -1.1 -0.0069 -0.00687 -1.0 -1.489 -0.9989 1326168 ChemDiv3_001390 CCOC(=O)c1[nH]c(C(=O)O)c(CC)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P05 compound treatment -0.0175 -0.0171 -2.31 -0.0129 -0.0129 -1.89 -2.9697 -0.9948 3119352 ChemDiv3_001391 CC1=CC(=O)C=C(C)C1=NS(=O)(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P06 compound treatment -0.0075 -0.00713 -0.97 -0.0059 -0.00587 -0.86 -1.2899 -0.9983 1659137 ChemDiv3_001392 CC(C)CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P07 compound treatment -0.0105 -0.0101 -1.37 -0.0079 -0.00787 -1.15 -1.7799 -0.9963 1602384 ChemDiv3_001393 COc1cccc(c1)C(=O)NCCN2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P08 compound treatment -0.0105 -0.0101 -1.37 -0.0099 -0.0099 -1.45 -1.9896 -0.9996 3119353 ChemDiv3_001394 CC1CCc2sc(NC(=O)C(Cc3ccccc3)Cc4ccccc4)c(C#N)c2C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P09 compound treatment -0.0098 -0.0094 -1.27 -0.0129 -0.0129 -1.89 -2.2326 -0.9816 3021163 ChemDiv3_001395 CCOC(=O)c1c(oc2ccc(O)c(CSCC(=O)Nc3ccccc3)c12)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P10 compound treatment -0.0185 -0.0181 -2.45 -0.0179 -0.0179 -2.62 -3.582 -0.9995 3119354 ChemDiv3_001396 Cc1cccc(c1)C(=O)Sc2cccccc2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P11 compound treatment -0.0688 -0.0684 -9.26 -0.0696 -0.0696 -10.17 -13.7384 -0.9989 1345562 ChemDiv3_001397 Cc1ccc(o1)c2c(C#N)c(SCC=C)nc3CCCCc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P12 compound treatment -0.0205 -0.0201 -2.72 -0.0159 -0.0159 -2.32 -3.5668 -0.9969 1469960 ChemDiv3_001398 CN1CCN(CCCN2C(SCC2=O)c3ccc(F)cc3)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P13 compound treatment -0.0215 -0.0211 -2.86 -0.0189 -0.0189 -2.76 -3.9724 -0.9999 1737932 ChemDiv3_001399 COC(=O)COc1ccc2c(=O)c(coc2c1)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P14 compound treatment -0.0065 -0.00613 -0.83 -0.0049 -0.00487 -0.71 -1.0909 -0.9971 1405560 ChemDiv3_001400 Cc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P15 compound treatment 0.0175 0.0179 2.42 0.0221 0.0221 3.23 3.9968 0.99 1711766 ChemDiv3_001401 CCc1nc(cc2cc(OC)c(OC)cc12)c3ccc(OC)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P16 compound treatment -0.0445 -0.0441 -5.97 -0.0349 -0.0349 -5.1 -7.8272 -0.9969 3021164 ChemDiv3_001402 Cc1ccc(cc1C)S(=O)(=O)N2CCCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P17 compound treatment -0.0155 -0.0151 -2.04 -0.0159 -0.0159 -2.32 -3.0881 -0.9979 1435290 ChemDiv3_001403 CC1(C)Cc2c(sc3ncn4nc(nc4c23)c5ccccc5)C(C)(C)N1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P18 compound treatment -0.0265 -0.0261 -3.53 -0.0169 -0.0169 -2.47 -4.2444 -0.9847 1603940 ChemDiv3_001404 COc1ccccc1NC(=O)C2c3ccccc3Oc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P19 compound treatment -0.0095 -0.00914 -1.24 -0.0059 -0.00587 -0.86 -1.4814 -0.9841 3119355 ChemDiv3_001405 CC(C)Oc1ccc(cc1)C2CC(=O)NNC2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P20 compound treatment -0.0365 -0.0361 -4.89 -0.0199 -0.0199 -2.91 -5.5116 -0.9693 1788078 ChemDiv3_001406 Cc1ccc(cc1S(=O)(=O)N2CCCC2)S(=O)(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P21 compound treatment 0.026 0.0264 3.57 0.029 0.029 4.24 5.5233 0.9964 3021165 ChemDiv3_001407 O=C(NN1C(=O)/C(=C\c2cccnc2)/SC1=S)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P22 compound treatment -0.0055 -0.00513 -0.7 -0.0099 -0.00987 -1.44 -1.5117 -0.944 1314274 ChemDiv3_001408 COc1ccc(cc1)n2nc3ccc(NC(=O)c4ccc(cc4)c5ccccc5)cc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P23 mock treatment -0.0115 -0.0111 -1.5 -0.0069 -0.00687 -1.0 -1.7723 -0.9809 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2004 P24 positive control -0.0995 -0.0991 -13.42 -0.101 -0.101 -14.76 -19.9213 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A01 compound treatment 0.0044 0.00438 0.59 0.0 9.96E-4 0.15 0.522 0.8554 3118927 ChemDiv3_002113 OC(=O)/C=C/c1ccc(cc1)N2C(=O)CC(Cc3ccccc3)C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A02 compound treatment -0.0287 -0.0287 -3.89 -0.032 -0.031 -4.53 -5.9527 -0.9971 3021074 ChemDiv3_002114 CN1C(=O)C(=Cc2ccccc2OCc3ccccc3)C(=O)N(C)C1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A03 compound treatment 3.0E-4 2.98E-4 0.04 0.003 0.00398 0.58 0.4393 0.7544 1510568 ChemDiv3_002115 OCCN(CCO)S(=O)(=O)c1ccc2NC(=O)c3cccc1c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A04 compound treatment 0.0213 0.0213 2.88 0.016 0.017 2.48 3.7927 0.9972 1149803 ChemDiv3_002116 COc1cccc(c1)C(CC(=O)Nc2sc3CCCCc3c2C#N)NC(=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A05 compound treatment -0.0146 -0.0146 -1.98 -0.015 -0.014 -2.05 -2.8466 -0.9998 1377802 ChemDiv3_002117 Clc1ccc2n(CCN(Cc3ccccc3)Cc4ccccc4)c5C(=O)CCCc5c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A06 compound treatment 0.0033 0.0033 0.45 0.003 0.00398 0.58 0.7265 0.9915 1433002 ChemDiv3_002118 OC1=C(N(CC(=O)c2ccccc2)S(=O)(=O)c3ccccc13)C(=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A07 compound treatment 0.0124 0.0124 1.68 0.024 0.025 3.65 3.7673 0.9379 1633409 ChemDiv3_002119 Cc1ccc2nc(oc2c1)c3cccc(NC(=O)C4CCCCC4)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A08 compound treatment 0.0033 0.0033 0.45 0.002 0.00298 0.43 0.6232 0.9999 1233960 ChemDiv3_002120 CC1=C(C(C2=C(CCCC2=O)N1)c3ccsc3)C(=O)Nc4cccc(C)n4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A09 compound treatment 0.0224 0.0224 3.03 0.01 0.011 1.6 3.2781 0.9557 1227263 ChemDiv3_002121 Cc1cc2nn(nc2cc1NC(=O)c3ccco3)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A10 compound treatment 0.13 0.13 17.6 0.139 0.14 20.45 26.9059 0.9972 3021113 ChemDiv3_002122 Cc1ccccc1C(=O)Nc2cccc(NC(=O)c3ccc(o3)c4ccc(Cl)cc4Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A11 compound treatment 0.0104 0.0104 1.41 0.008 0.00898 1.31 1.9228 0.9994 1332760 ChemDiv3_002123 CCC(C)C1NC(=S)N(C2CCCCC2)C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A12 compound treatment 0.0203 0.0203 2.75 0.031 0.032 4.67 5.2467 0.968 3021114 ChemDiv3_002124 COc1ccc(/C=C/2\SC(=N)N(C2=O)c3ccc(OC)cc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A13 compound treatment 0.0231 0.0231 3.13 -0.0066 -0.00562 -0.82 1.6301 0.5042 1163749 ChemDiv3_002125 CCOC(=O)c1ccc(Nc2c(cnc3ccccc23)C(=O)OCC)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A14 compound treatment 0.0124 0.0124 1.68 0.007 0.00798 1.17 2.0109 0.9841 1674789 ChemDiv3_002126 CNC(=S)N1N=C(CC1c2cc3ccc(C)cc3nc2Cl)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A15 compound treatment -0.0467 -0.0467 -6.32 -0.043 -0.042 -6.14 -8.8123 -0.9999 1554243 ChemDiv3_002127 Nc1c2CCN(C3CCCCC3)c2nc4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A16 compound treatment -0.0387 -0.0387 -5.24 -0.037 -0.036 -5.26 -7.4266 -1.0 1450773 ChemDiv3_002128 COc1ccc(Nc2cc(C)nc(n2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A17 compound treatment 0.0014 0.00138 0.19 0.001 0.002 0.29 0.3382 0.9767 3119066 ChemDiv3_002129 CCC(CC)C(=O)N1c2ccccc2CCc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A18 compound treatment 0.0531 0.0531 7.19 0.0536 0.0546 7.97 10.7214 0.9987 3021118 ChemDiv3_002130 CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c3cccs3)/C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A19 compound treatment 0.0133 0.0133 1.8 0.009 0.00998 1.46 2.3037 0.9945 3119067 ChemDiv3_002131 CCc1cccc(C)c1n2c(C)cc(/C=C/3\C(=O)NC(=S)N(C3=O)c4ccccc4F)c2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A20 compound treatment 0.0024 0.0024 0.32 0.004 0.005 0.73 0.7458 0.9334 1725478 ChemDiv3_002132 COC(=O)c1c(C)c(C)sc1NC(=O)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A21 compound treatment -0.0186 -0.0186 -2.52 -0.024 -0.023 -3.36 -4.1594 -0.9898 1568777 ChemDiv3_002133 Cc1ccccc1NC2SC(=O)N(Cc3ccccc3)C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A22 compound treatment 0.0274 0.0274 3.71 0.026 0.027 3.94 5.4098 0.9995 1274453 ChemDiv3_002134 O=C(CSc1nc2ccccc2[nH]1)n3c4ccccc4c5ccccc35 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A23 mock treatment 0.0044 0.00438 0.59 0.002 0.00301 0.44 0.7297 0.9891 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 A24 positive control -0.0967 -0.0967 -13.09 -0.099 -0.098 -14.32 -19.3842 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B01 compound treatment -0.0046 -0.00462 -0.63 -0.005 -0.004 -0.58 -0.8561 -0.9994 1368128 ChemDiv3_002135 COc1ccc(cc1)S(=O)(=O)N2CCC(C)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B02 compound treatment 0.0273 0.0273 3.7 0.032 0.033 4.82 6.0201 0.9914 1240761 ChemDiv3_002136 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2C(=O)c3cccc4cccc2c34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B03 compound treatment -0.0026 -0.00262 -0.35 -0.003 -0.002 -0.29 -0.458 -0.9954 1428491 ChemDiv3_002137 Cc1ccc(cc1)S(=O)(=O)N(CC(=O)Nc2cccnc2)c3cc(C)cc(C)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B04 compound treatment 0.002 0.002 0.27 0.008 0.00898 1.31 1.1187 0.8354 3119068 ChemDiv3_002138 CN(C)/C=C\1/C=C(N(C)C1=S)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B05 compound treatment 0.0214 0.0214 2.9 0.026 0.027 3.94 4.8354 0.9885 3021126 ChemDiv3_002139 CN1CCN(CC1)C(=O)CCN2C(=O)/C(=C/C(=C/c3ccccc3)/C)/SC2=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B06 compound treatment 0.0024 0.00238 0.32 0.005 0.006 0.88 0.8472 0.9076 1461034 ChemDiv3_002140 CCOc1ccc(OC(=O)c2sc3ncn(CC)c(=O)c3c2C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B07 compound treatment -0.003 -0.003 -0.41 0.0 9.76E-4 0.14 -0.1865 -0.433 1139126 ChemDiv3_002141 CCOc1ccc(cc1)C2Nc3ccccc3NC4=C2C(=O)CCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B08 compound treatment 0.0044 0.00438 0.59 0.004 0.005 0.73 0.9353 0.9947 3021956 ChemDiv3_002142 CCn1c(C(=O)O)c(CC(=O)NC2CCCCCC2)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B09 compound treatment 0.0651 0.0651 8.81 0.0956 0.0966 14.11 16.2094 0.9743 1733689 ChemDiv3_002143 CC(=O)Nc1ccc(cc1)n2sc3c(-c4cc(C)ccc4NC3(C)C)c2=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B10 compound treatment -6.0E-4 -6.02E-4 -0.08 -0.001 -2.38E-5 0.0 -0.0601 -0.7366 1697535 ChemDiv3_002144 OC(=O)CCNc1nc(c2ccccc2)c3cc(Br)ccc3n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B11 compound treatment -0.002 -0.002 -0.27 -0.018 -0.017 -2.49 -1.9505 -0.7795 3021957 ChemDiv3_002145 OC1(CC(=O)/C=C/C=C/c2ccccc2)C(=O)Nc3ccc(Br)cc31 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B12 compound treatment 0.0234 0.0234 3.17 0.022 0.023 3.36 4.6136 0.9996 3119069 ChemDiv3_002146 CC(=O)N1N=C(CC1c2ccco2)c3c(c4ccccc4)c5cc(Cl)ccc5[nH]c3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B13 compound treatment -0.0497 -0.0497 -6.73 -0.045 -0.044 -6.43 -9.3061 -0.9997 3021958 ChemDiv3_002147 CCn1c(SCCOc2ccc(OC)cc2)nc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B14 compound treatment -0.0406 -0.0406 -5.5 -0.038 -0.037 -5.41 -7.7118 -1.0 3119070 ChemDiv3_002148 C(/N=C\c1cn(nc1c2cccs2)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B15 compound treatment -6.0E-4 -6.22E-4 -0.08 -0.001 -3.75E-6 0.0 -0.0599 -0.7117 1197683 ChemDiv3_002149 Fc1ccc(CN2C(=O)C3C4C=CC(C3C2=O)C54CC5)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B16 compound treatment -0.0117 -0.0117 -1.58 -0.012 -0.011 -1.61 -2.2591 -1.0 3021959 ChemDiv3_002150 CC[n+]1c(C)n(c2ccccc2)c3ccc(N)cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B17 compound treatment 4.0E-4 3.78E-4 0.05 -0.003 -0.002 -0.29 -0.1708 -0.5748 3021960 ChemDiv3_002151 CCC1(O)CC(=NN1C(=O)c2ccccc2)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B18 compound treatment 4.0E-4 3.78E-4 0.05 0.0 9.96E-4 0.15 0.1391 0.9016 3119071 ChemDiv3_002152 CNC(=O)CSc1nc2ccccc2[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B19 compound treatment 3.0E-4 2.98E-4 0.04 -0.011 -0.01 -1.46 -1.0071 -0.6874 3119072 ChemDiv3_002153 NS(=O)(=O)c1ccc(cc1)n2cccc2/C=C\3/C(=O)NN(C3=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B20 compound treatment 0.0671 0.0671 9.08 0.0496 0.0506 7.39 11.6483 0.9948 3021961 ChemDiv3_002154 COc1cccc(/C=C\2/S\C(=N\c3ccccc3)\N(CCc4ccccc4)C2=O)c1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B21 compound treatment 0.0024 0.00238 0.32 0.0 9.96E-4 0.15 0.3306 0.9356 3119073 ChemDiv3_002155 S=C1NCCN1CCOc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B22 compound treatment -0.0177 -0.0177 -2.4 -0.019 -0.018 -2.63 -3.5567 -0.9989 3119074 ChemDiv3_002156 Cc1ccc(cc1)C2(CC/N=C/c3ccccc3)CCOC(C)(C)C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B23 mock treatment 0.0014 0.00138 0.19 0.002 0.003 0.44 0.4415 0.9277 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 B24 positive control -0.0967 -0.0967 -13.09 -0.098 -0.097 -14.18 -19.2809 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C01 compound treatment 0.0024 0.00238 0.32 0.0 9.96E-4 0.15 0.3306 0.9356 1621129 ChemDiv3_002157 Clc1ccc(CC2CC(=O)N(C2=O)c3ccccn3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C02 compound treatment -0.0066 -0.00662 -0.9 -0.005 -0.004 -0.58 -1.0475 -0.9786 3119075 ChemDiv3_002158 Brc1ccc(cc1)N2C(=O)/C(=C/c3ccsc3)/C(=O)NC2=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C03 compound treatment 0.0104 0.0104 1.41 0.007 0.00798 1.17 1.8194 0.9956 3021962 ChemDiv3_002159 C/N=C\1/S/C(=C/c2cccc(F)c2)/C(=O)N1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C04 compound treatment 0.0034 0.0034 0.46 0.007 0.00798 1.17 1.1494 0.9173 1725073 ChemDiv3_002160 CC(C)c1nnc(NC(=O)CC(NC(=O)c2ccccc2)c3ccccc3)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C05 compound treatment 0.0134 0.0134 1.81 0.018 0.019 2.77 3.2431 0.9788 3021963 ChemDiv3_002161 Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1c4ccc(C)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C06 compound treatment 0.003 0.003 0.41 0.005 0.00598 0.87 0.9044 0.9393 1564247 ChemDiv3_002162 CCN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C07 compound treatment 0.0053 0.0053 0.72 0.0396 0.0406 5.93 4.6993 0.7869 1559748 ChemDiv3_002163 O=C(NC(=S)Nc1ccc(Nc2ccccc2)cc1)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C08 compound treatment 4.0E-4 3.98E-4 0.05 0.002 0.00298 0.43 0.3456 0.7887 3119076 ChemDiv3_002164 Cc1ccc(cc1)C(=O)C2=C(N)OC3=C(C2c4ccccc4)C(=O)CC(C)(C)C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C09 compound treatment 0.0154 0.0154 2.08 0.015 0.016 2.33 3.1246 0.9984 1631117 ChemDiv3_002165 CCOc1ccc(cc1Br)C(=O)Nc2c(C)ccc3nsnc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C10 compound treatment -6.0E-4 -6.22E-4 -0.08 -0.003 -0.002 -0.29 -0.2665 -0.875 1544235 ChemDiv3_002166 COc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C11 compound treatment 4.0E-4 3.73E-4 0.05 -0.001 -3.75E-6 0.0 0.0353 0.6994 3119077 ChemDiv3_002167 CCC(C)C1NC(=S)N(CC=C)C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C12 compound treatment 0.0014 0.0014 0.19 0.0 9.76E-4 0.14 0.2347 0.9903 1523871 ChemDiv3_002168 Cc1ccccc1OCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C13 compound treatment -0.0648 -0.0648 -8.77 -0.0606 -0.0596 -8.71 -12.3633 -1.0 1635423 ChemDiv3_002169 CCOC(=O)c1cnc2ccccc2c1NCCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C14 compound treatment 4.0E-4 3.78E-4 0.05 -0.001 1.25E-6 0.0 0.0363 0.7096 3021964 ChemDiv3_002170 O=C(CSc1nnc[nH]1)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C15 compound treatment -0.0186 -0.0186 -2.52 -0.021 -0.02 -2.93 -3.8494 -0.9972 1920176 ChemDiv3_002171 CN(C)/C(=N/c1c2CCN(C)c2nc3ccccc13)/C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C16 compound treatment 0.0354 0.0354 4.79 0.043 0.044 6.43 7.9319 0.9896 1612181 ChemDiv3_002172 Cc1ccc(cc1)c2nc3n(ncc3c(=O)n2c4cccc(C)c4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C17 compound treatment 0.0034 0.00338 0.46 0.001 0.00201 0.29 0.5306 0.9769 1493219 ChemDiv3_002173 Cc1ncc(NS(=O)(=O)c2ccc(NC(=O)NC3CCCCC3)cc2)c(C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C18 compound treatment 0.001 9.98E-4 0.14 -0.001 -2.38E-5 0.0 0.0931 0.6887 3021965 ChemDiv3_002174 Brc1cccc(c1)C2Nc3ccccc3NC4=C2C(=O)CCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C19 compound treatment 0.0024 0.0024 0.32 0.0 9.96E-4 0.15 0.3325 0.9345 3119078 ChemDiv3_002175 C=CCNS(=O)(=O)c1cccc2nonc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C20 compound treatment 0.0194 0.0194 2.63 0.012 0.013 1.9 3.1975 0.9872 3021966 ChemDiv3_002176 Cc1ccc(cc1)c2onc3ccc(Cl)cc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C21 compound treatment -0.0687 -0.0687 -9.3 -0.072 -0.071 -10.38 -13.9144 -0.9985 1656889 ChemDiv3_002177 COc1ccc(NC2SC(=O)N(Cc3ccccc3)C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C22 compound treatment 0.0273 0.0273 3.7 0.018 0.019 2.77 4.5737 0.99 1674086 ChemDiv3_002178 CC1CC(N(c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4N1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C23 mock treatment 0.0014 0.00138 0.19 0.0 9.96E-4 0.15 0.2348 0.9925 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 C24 positive control -0.0987 -0.0987 -13.36 -0.0966 -0.0956 -13.97 -19.3277 -0.9998 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D01 compound treatment -6.0E-4 -6.22E-4 -0.08 -0.002 -0.001 -0.15 -0.1632 -0.9653 1647021 ChemDiv3_002179 COc1ccc(OCC(=O)NCc2ccco2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D02 compound treatment -0.0056 -0.0056 -0.76 -0.004 -0.00302 -0.44 -0.8486 -0.9669 3021967 ChemDiv3_002180 Brc1ccc(cc1)S(=O)(=O)N2C(=O)c3cccc4cccc2c34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D03 compound treatment -0.0026 -0.00262 -0.35 -0.005 -0.004 -0.58 -0.6646 -0.9713 1147332 ChemDiv3_002181 CCC(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D04 compound treatment 4.0E-4 3.78E-4 0.05 -0.004 -0.003 -0.44 -0.2741 -0.6204 1364711 ChemDiv3_002182 OC(=O)CC1N(COC1=O)C(=O)OCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D05 compound treatment -0.0076 -0.0076 -1.03 -0.007 -0.00602 -0.88 -1.35 -0.997 3119079 ChemDiv3_002183 C/C(=C\c1ccccc1)/C=C/2\SC(=S)N(CCC(=O)Nc3ccc(O)c(c3)C(=O)O)C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D06 compound treatment 0.0064 0.00643 0.87 0.004 0.00501 0.73 1.1326 0.9963 1738589 ChemDiv3_002184 CCOC(=O)c1sc2nc(C)nc(N3CCC(C)CC3)c2c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D07 compound treatment -0.0027 -0.0027 -0.37 -0.003 -0.00202 -0.3 -0.4677 -0.9944 1640618 ChemDiv3_002185 CCCCC(=O)N1C(C2=C(CCCC2=O)Nc3ccccc13)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D08 compound treatment 0.0034 0.00338 0.46 0.0 9.96E-4 0.15 0.4263 0.8883 3119215 ChemDiv3_002186 CCCN(C(=O)Cc1c(C(=O)O)n(CC)c2ccccc12)c3cccc(Cl)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D09 compound treatment 0.0561 0.0561 7.59 0.036 0.037 5.4 9.1902 0.9861 1463910 ChemDiv3_002187 O=C(COc1cccc2ccccc12)N3c4ccccc4CCc5ccccc35 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D10 compound treatment -0.0017 -0.00165 -0.22 -0.002 -0.00102 -0.15 -0.2639 -0.9809 1205495 ChemDiv3_002188 CC(=O)N1CCN(CC1)c2nc(c3ccccc3)c4ccccc4n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D11 compound treatment -0.01 -0.01 -1.35 -0.011 -0.01 -1.46 -1.993 -0.9992 3021968 ChemDiv3_002189 Cc1sc2NC(NC(=O)c2c1C)c3cccc(O)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D12 compound treatment 0.0024 0.0024 0.32 -0.001 -2.38E-5 0.0 0.2271 0.6995 1323939 ChemDiv3_002190 COc1ccc(cc1OC)C2=NN(C(C2)c3ccccc3)C(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D13 compound treatment -0.0306 -0.0306 -4.14 -0.027 -0.026 -3.8 -5.618 -0.9991 1162446 ChemDiv3_002191 Brc1cc(Br)c2OC3(CCCCCC3=Cc2c1)N4CCOCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D14 compound treatment 0.0233 0.0233 3.15 0.025 0.026 3.8 4.914 0.9958 3119216 ChemDiv3_002192 O=c1oc2ccccc2cc1c3nn(cc3/C=N\Cc4ccccc4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D15 compound treatment -6.0E-4 -6.22E-4 -0.08 -0.002 -0.001 -0.15 -0.1632 -0.9653 1687509 ChemDiv3_002193 O=C1C2C3C=CC(C2C(=O)N1C4CCCCC4)C53CC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D16 compound treatment 0.0024 0.00238 0.32 0.0 9.96E-4 0.15 0.3306 0.9356 3021969 ChemDiv3_002194 CC(=O)N1CCN(CCNC=C2C(=O)CC(CC2=O)c3ccccc3)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D17 compound treatment 0.0034 0.0034 0.46 0.008 0.00898 1.31 1.2527 0.9013 1716478 ChemDiv3_002195 CC1=NN(C(=O)c2ccccc2)C(O)(C1)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D18 compound treatment 0.0134 0.0134 1.81 0.007 0.00798 1.17 2.1066 0.9771 3119217 ChemDiv3_002196 CCC(=O)/N=C/1\NC(=O)\C(=C\c2cn(nc2c3ccccc3)C(=O)CC)\S1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D19 compound treatment 0.0104 0.0104 1.41 0.0166 0.0176 2.57 2.8113 0.9599 3021970 ChemDiv3_002197 NS(=O)(=O)c1ccc(cc1)n2cccc2/C=N/c3sc4CCCCc4c3C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D20 compound treatment -0.0016 -0.00163 -0.22 -0.003 -0.002 -0.29 -0.3632 -0.9904 1437077 ChemDiv3_002198 O=C1C2C3CC(C=C3)C2C(=O)N1Cc4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D21 compound treatment -0.0167 -0.0167 -2.26 -0.019 -0.018 -2.63 -3.4609 -0.9971 1281954 ChemDiv3_002199 COc1cc2CC[N+](C)(C)C3Cc4cccc(OC)c4-c(c1O)c32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D22 compound treatment -0.0217 -0.0217 -2.94 -0.026 -0.025 -3.66 -4.6628 -0.9941 1714344 ChemDiv3_002200 O=C(CC(c1ccccc1)c2ccccc2)N3CCc4ccccc4C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D23 mock treatment 0.0024 0.00238 0.32 -0.001 -3.75E-6 0.0 0.2273 0.7059 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 D24 positive control -0.0958 -0.0958 -12.97 -0.0966 -0.0956 -13.97 -19.0501 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E01 compound treatment -0.0036 -0.00362 -0.49 -0.005 -0.004 -0.58 -0.7604 -0.9961 3021971 ChemDiv3_002201 CC(C)OC(=O)CSc1nc2ccccc2[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E02 compound treatment -0.0137 -0.0137 -1.85 -0.011 -0.01 -1.46 -2.3472 -0.9932 1589754 ChemDiv3_002202 COc1cccc2c1NC3CC(C)CCC3C2(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E03 compound treatment 0.0651 0.0651 8.81 0.0816 0.0826 12.07 14.763 0.9881 3119218 ChemDiv3_002203 COc1cc(ccc1O)c2nc3ccccn3c2/N=C/c4sccc4C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E04 compound treatment -0.0407 -0.0407 -5.51 -0.035 -0.034 -4.97 -7.4114 -0.9987 1535223 ChemDiv3_002204 Brc1cccc(CN2CCN(Cc3cccc(Br)c3)CC2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E05 compound treatment -0.0016 -0.00162 -0.22 -0.002 -0.001 -0.15 -0.259 -0.9808 1399010 ChemDiv3_002205 Cc1cc(C)cc(c1)N2C(=O)CC(=O)NC2=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E06 compound treatment 0.0084 0.0084 1.14 0.008 0.00898 1.31 1.7313 0.9975 3021972 ChemDiv3_002206 CC1CCN(CC1)C(=O)CN(c2ccc(Cl)c(c2)C(F)(F)F)S(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E07 compound treatment 0.013 0.013 1.76 -0.0326 -0.0316 -4.62 -2.023 -0.4092 1189059 ChemDiv3_002207 COc1cccc(NC(=O)c2ccc(o2)c3cccc(Cl)c3C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E08 compound treatment -6.0E-4 -6.02E-4 -0.08 0.003 0.00398 0.58 0.3532 0.602 1646198 ChemDiv3_002208 Brc1ccc2oc(=O)c(cc2c1)C(=O)Oc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E09 compound treatment -0.0227 -0.0227 -3.07 -0.023 -0.022 -3.22 -4.4485 -0.9997 1318523 ChemDiv3_002209 O=C(COc1ccc(cc1)C2N(Cc3ccccc3)CCN2Cc4ccccc4)N5CCOCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E10 compound treatment -0.0237 -0.0237 -3.21 -0.023 -0.022 -3.22 -4.5443 -1.0 1328238 ChemDiv3_002210 CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)c2ccccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E11 compound treatment -0.0016 -0.00162 -0.22 -0.006 -0.005 -0.73 -0.6722 -0.8806 1707569 ChemDiv3_002211 Oc1ccc(CC2NC(=S)N(CC=C)C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E12 compound treatment -0.0087 -0.0087 -1.18 0.012 0.013 1.9 0.5077 0.2274 1283056 ChemDiv3_002212 O=C(Cc1ccccc1)Nc2ccc(NC(=O)c3cccs3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E13 compound treatment 0.0133 0.0133 1.8 0.012 0.013 1.9 2.6136 0.9997 1392332 ChemDiv3_002213 CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCc4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E14 compound treatment -0.0337 -0.0337 -4.56 -0.035 -0.034 -4.97 -6.7413 -0.9991 1615395 ChemDiv3_002214 OC(CNC1CCCCC1)CN2c3ccccc3Sc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E15 compound treatment -0.0416 -0.0416 -5.63 -0.04 -0.039 -5.7 -8.0141 -1.0 1627368 ChemDiv3_002215 CCN(CC)c1nc2ccccc2c(N)c1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E16 compound treatment 0.0414 0.0414 5.6 0.034 0.035 5.11 7.5765 0.9989 1196972 ChemDiv3_002216 Cc1cccc(c1)c2nc3n(ncc3c(=O)n2c4ccccc4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E17 compound treatment -0.0096 -0.0096 -1.3 -0.044 -0.043 -6.29 -5.3642 -0.8356 3119219 ChemDiv3_002217 Cc1ccc(SCC(=O)N2CCc3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E18 compound treatment -0.0016 -0.0016 -0.22 -0.003 -0.00202 -0.3 -0.3624 -0.9884 1517561 ChemDiv3_002218 CN(C)c1ccc(cc1)C2N(C(=O)C)c3ccccc3NC4=C2C(=O)CCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E19 compound treatment 0.0014 0.00138 0.19 -0.004 -0.003 -0.44 -0.1784 -0.3741 1410787 ChemDiv3_002219 CC(NC(=O)c1ccc(cc1)C2(CC3CC4CC(C3)C2)C4)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E20 compound treatment 0.023 0.023 3.11 0.02 0.021 3.06 4.3687 1.0 3022027 ChemDiv3_002220 CC(C)C1=NN2C(=NC(=O)/C(=C\c3ccccc3)/C2=N)S1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E21 compound treatment 0.0103 0.0103 1.39 0.007 0.00798 1.17 1.8099 0.996 3022028 ChemDiv3_002221 CCOc1ccc2ccccc2c1C=C3C(=O)N(C)C(=S)N(C)C3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E22 compound treatment 0.0523 0.0523 7.08 0.046 0.047 6.86 9.8597 0.9999 3022029 ChemDiv3_002222 COc1ccc2c(C)nc(N/C(=N/S(=O)(=O)c3ccc(C)cc3)/N)nc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E23 mock treatment -6.0E-4 -6.27E-4 -0.08 -0.001 1.25E-6 0.0 -0.0599 -0.7056 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 E24 positive control -0.0957 -0.0957 -12.96 -0.0976 -0.0966 -14.12 -19.1439 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F01 compound treatment 0.0024 0.0024 0.32 0.004 0.005 0.73 0.7458 0.9334 1265045 ChemDiv3_002223 CC(C)C(NC(=O)c1ccc(CN2CCN(CC2)c3ccccc3)cc1)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F02 compound treatment -0.0076 -0.00762 -1.03 -0.006 -0.005 -0.73 -1.2466 -0.9858 1158625 ChemDiv3_002224 CSc1ccccc1N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F03 compound treatment -0.0226 -0.0226 -3.06 -0.024 -0.023 -3.36 -4.5423 -0.9989 3022030 ChemDiv3_002225 COc1ccc(cc1Br)C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F04 compound treatment -0.0537 -0.0537 -7.27 -0.056 -0.055 -8.04 -10.8255 -0.9987 1652806 ChemDiv3_002226 CCN(CC)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F05 compound treatment -0.0177 -0.0177 -2.4 -0.016 -0.015 -2.2 -3.2467 -0.999 1567261 ChemDiv3_002227 CCCCC(N1C(=O)c2ccccc2C1=O)C(=O)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F06 compound treatment -0.0037 -0.00365 -0.49 -0.005 -0.004 -0.58 -0.7632 -0.9965 1434565 ChemDiv3_002228 CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3CCN(CC3)c4ccc(F)cc4)c(C)c2c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F07 compound treatment -0.0036 -0.0036 -0.49 -0.004 -0.00302 -0.44 -0.6572 -0.9988 1364533 ChemDiv3_002229 CCCC(=O)N1C(C2=C(CCCC2=O)Nc3ccccc13)c4ccc(OC)c(OC)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F08 compound treatment -0.0036 -0.0036 -0.49 -0.008 -0.00702 -1.03 -1.0705 -0.9421 3022031 ChemDiv3_002230 FC(F)(F)c1ccc(NC(=O)c2cnc(N3CCN(CC3)c4ccccn4)c5ccccc25)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F09 compound treatment 0.0034 0.00343 0.46 -0.003 -0.002 -0.29 0.1211 0.2208 3119220 ChemDiv3_002231 Cc1cccc(c1)c2nc3sc4CCCCc4c3c(=O)[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F10 compound treatment -0.0056 -0.00562 -0.76 -0.006 -0.005 -0.73 -1.0551 -0.9998 1563308 ChemDiv3_002232 CC(=O)N1CCN(CC(O)COc2ccc(C)cc2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F11 compound treatment -0.0037 -0.0037 -0.5 0.01 0.011 1.6 0.7797 0.464 3119221 ChemDiv3_002233 CCc1ccc(NC(=S)NC(=O)c2cccs2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F12 compound treatment -0.0016 -0.00162 -0.22 -0.002 -0.001 -0.15 -0.259 -0.9808 1611026 ChemDiv3_002234 Cn1c(SCC(=O)NC(C)(C)C)nc2n(C)c(=O)n(C)c(=O)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F13 compound treatment 0.0264 0.0264 3.57 0.029 0.03 4.38 5.624 0.9949 3119222 ChemDiv3_002235 Cc1cc(C)c(OCC(=O)Nc2cc(ccc2C)c3nc4ncccc4o3)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F14 compound treatment 0.0671 0.0671 9.08 0.0566 0.0576 8.41 12.3715 0.9993 3119223 ChemDiv3_002236 O/N=C/c1cn(nc1c2cc3c(ccc4ccccc43)oc2=O)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F15 compound treatment 0.0284 0.0284 3.84 0.016 0.017 2.48 4.4723 0.9775 1487132 ChemDiv3_002237 COc1ccc(CCNC(=O)C2CC2(c3ccc(C)cc3)c4ccc(C)cc4)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F16 compound treatment 0.007 0.007 0.95 0.005 0.00598 0.87 1.2873 0.9992 3119224 ChemDiv3_002238 Fc1ccc(/C=C\2/C(=N)N3N=C(SC3=NC2=O)C(F)(F)F)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F17 compound treatment -0.0026 -0.0026 -0.35 -0.006 -0.005 -0.73 -0.766 -0.9439 1544507 ChemDiv3_002239 CC1=NN(C(=O)CCc2ccccc2)C(O)(C1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F18 compound treatment 0.0094 0.00943 1.28 0.002 0.00301 0.44 1.2131 0.8987 1669701 ChemDiv3_002240 CC(=O)OCCn1c(=O)c2ccccc2c3ccccc3c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F19 compound treatment -0.0317 -0.0317 -4.29 -0.032 -0.031 -4.53 -6.2399 -0.9996 1368563 ChemDiv3_002241 C(NCC1COc2ccccc2O1)C3COc4ccccc4O3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F20 compound treatment -6.0E-4 -6.27E-4 -0.08 -0.002 -0.001 -0.15 -0.1637 -0.9662 1013523 ChemDiv3_002242 OCCN1C(=O)C2C3CC(C=C3)C2C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F21 compound treatment -0.0076 -0.00762 -1.03 -0.01 -0.009 -1.32 -1.6598 -0.9928 1161064 ChemDiv3_002243 C[N+]1(C)C2CCC1CC(C2)OC(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F22 compound treatment -6.0E-4 -6.02E-4 -0.08 -0.005 -0.00402 -0.59 -0.4733 -0.7975 1523557 ChemDiv3_002244 C=CCN(CC=C)C(=O)c1cc(nc2ccccc12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F23 mock treatment -0.0016 -0.00163 -0.22 -0.001 1.25E-6 0.0 -0.1561 -0.7065 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 F24 positive control -0.0987 -0.0987 -13.36 -0.0996 -0.0986 -14.41 -19.6377 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G01 compound treatment -6.0E-4 -6.22E-4 -0.08 0.0 9.96E-4 0.15 0.0434 0.2581 1293446 ChemDiv3_002245 CC(C(Cc1ccc(C)cc1)C(=O)O)C(=O)Nc2ccc(F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G02 compound treatment -0.0157 -0.0157 -2.13 -0.016 -0.015 -2.2 -3.0553 -0.9999 3022032 ChemDiv3_002246 CC1=CCC2CC1C(OC2(C)C)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G03 compound treatment 0.0224 0.0224 3.03 0.011 0.012 1.75 3.3814 0.9659 3119356 ChemDiv3_002247 CC(=O)/N=C/1\NC(=O)\C(=C\c2cccc(Oc3ccccc3)c2)\S1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G04 compound treatment -0.0277 -0.0277 -3.75 -0.026 -0.025 -3.66 -5.2371 -0.9999 1516568 ChemDiv3_002248 COc1ccc(CN2CCN(Cc3ccccc3C)CC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G05 compound treatment -0.0046 -0.00465 -0.63 -0.008 -0.00702 -1.03 -1.171 -0.9725 1531272 ChemDiv3_002249 Cc1cc(Br)ccc1N2C(=O)CC(=O)NC2=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G06 compound treatment 0.0064 0.00643 0.87 0.005 0.006 0.88 1.2348 1.0 3119357 ChemDiv3_002250 COc1cc[n+](OC(=O)N2CCCCC2)c(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G07 compound treatment -0.0326 -0.0326 -4.41 -0.039 -0.038 -5.56 -7.0493 -0.9935 1356975 ChemDiv3_002251 Clc1ccc(CC(=O)Nc2cccc(c2)c3nc4ccccc4o3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G08 compound treatment -0.0027 -0.0027 -0.37 -0.002 -0.00102 -0.15 -0.3644 -0.9221 3119358 ChemDiv3_002252 CCCOC(=O)c1cc2ccccc2oc1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G09 compound treatment 0.0751 0.0751 10.17 0.0896 0.0906 13.23 16.5468 0.9915 1339458 ChemDiv3_002253 COc1cc(NC(=O)COc2cc(C)c(Cl)c(C)c2)ccc1NC(=O)c3cc4ccccc4o3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G10 compound treatment 0.0064 0.0064 0.87 0.001 0.00198 0.29 0.8166 0.8944 3022033 ChemDiv3_002254 CC(Cc1ccccc1)N/C=C/2\C(=NN(C2=S)c3ccccc3)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G11 compound treatment -0.0026 -0.0026 -0.35 0.008 0.00898 1.31 0.6783 0.4995 3119359 ChemDiv3_002255 CCCc1nnc2SCC(=Nn12)c3ccc(Br)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G12 compound treatment -0.0246 -0.0246 -3.33 -0.02 -0.019 -2.78 -4.3205 -0.996 1382239 ChemDiv3_002256 Cc1cccc(c1)C(=O)Nc2ccc(NC(=O)c3cccs3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G13 compound treatment -0.0106 -0.0106 -1.44 -0.009 -0.00802 -1.17 -1.8438 -0.995 1237291 ChemDiv3_002257 CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCC(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G14 compound treatment 0.0123 0.0123 1.66 -0.011 -0.01 -1.46 0.1416 0.0639 1277435 ChemDiv3_002258 Cc1ccc(NCC(O)CN2c3ccccc3Sc4ccccc24)c(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G15 compound treatment -0.0336 -0.0336 -4.55 -0.038 -0.037 -5.41 -7.0417 -0.9963 1281377 ChemDiv3_002259 CCN(CC)CCN1C(Nc2ccccc2C1=O)c3ccc(Br)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G16 compound treatment -0.007 -0.007 -0.95 -0.003 -0.00202 -0.3 -0.8793 -0.8856 3119360 ChemDiv3_002260 CCn1cc(c2ccc3ccccc3n2)c(=S)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G17 compound treatment -0.0227 -0.0227 -3.07 -0.026 -0.025 -3.66 -4.7585 -0.9963 3022034 ChemDiv3_002261 Clc1ccc(SCC(=O)N2CCc3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G18 compound treatment -0.0017 -0.0017 -0.23 -0.004 -0.00302 -0.44 -0.4753 -0.9539 1146503 ChemDiv3_002262 CC(=O)N1C(C2=C(CCCC2=O)Nc3ccccc13)c4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G19 compound treatment -0.0127 -0.0127 -1.72 -0.012 -0.011 -1.61 -2.3548 -0.9995 3022035 ChemDiv3_002263 Oc1ccc(/C=C\2/C(=O)NC(=S)N(CC=C)C2=O)cc1Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G20 compound treatment 0.003 0.003 0.41 0.002 0.00298 0.43 0.5945 0.9994 3119361 ChemDiv3_002264 CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4)cc3)/C2=N)S1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G21 compound treatment -0.0056 -0.00565 -0.77 -0.013 -0.012 -1.76 -1.7833 -0.9306 3022036 ChemDiv3_002265 COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G22 compound treatment -0.0066 -0.0066 -0.89 -0.01 -0.00902 -1.32 -1.5643 -0.9821 1651487 ChemDiv3_002266 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)N3c4ccccc4Sc5ccccc35 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G23 mock treatment 4.0E-4 3.73E-4 0.05 -0.002 -0.001 -0.15 -0.068 -0.4383 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 G24 positive control -0.0987 -0.0987 -13.36 -0.098 -0.097 -14.18 -19.4724 -0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H01 compound treatment -0.0036 -0.00362 -0.49 -0.001 -3.75E-6 0.0 -0.3471 -0.7079 1245559 ChemDiv3_002267 CC(C)c1ccc(cc1)N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H02 compound treatment -0.0096 -0.0096 -1.3 -0.011 -0.01 -1.46 -1.9548 -0.9982 1264207 ChemDiv3_002268 Cc1ccc(NC(=O)c2sc3nc4CCCCc4cc3c2N)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H03 compound treatment 0.0124 0.0124 1.68 0.028 0.029 4.23 4.1805 0.9179 3119362 ChemDiv3_002269 CCOc1ccc(/N=C\2/NC(=O)S/C2=C\c3ccc(OC)cc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H04 compound treatment -0.0016 -0.00162 -0.22 -0.003 -0.002 -0.29 -0.3623 -0.9899 1690321 ChemDiv3_002270 COc1ccc(Cc2c(O)nc(N)nc2O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H05 compound treatment 4.0E-4 3.78E-4 0.05 -0.001 1.25E-6 0.0 0.0363 0.7096 1362118 ChemDiv3_002271 CCCCC(N1C(=O)c2ccccc2C1=O)C(=O)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H06 compound treatment 0.0054 0.00543 0.73 0.002 0.003 0.44 0.8292 0.9694 1501766 ChemDiv3_002272 CCCCN(CC)C(=O)c1sc2ncnc(N3CCN(CC3)c4ccc(OC)cc4)c2c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H07 compound treatment -0.0096 -0.0096 -1.3 -0.012 -0.011 -1.61 -2.0581 -0.9943 1173112 ChemDiv3_002273 CC1CC(Nc2ccccc2)c3ccccc3N1C(=O)c4ccccc4F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H08 compound treatment 0.0741 0.0741 10.03 0.0426 0.0436 6.37 11.5952 0.9759 3119363 ChemDiv3_002274 COC(=O)c1nnc(Nc2ccc(Oc3ccccc3)cc2)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H09 compound treatment -0.0377 -0.0377 -5.1 -0.031 -0.03 -4.39 -6.711 -0.9972 3022037 ChemDiv3_002275 C=CCSc1nc2CCCc2cc1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H10 compound treatment -0.0117 -0.0117 -1.58 -0.013 -0.012 -1.76 -2.3624 -0.9987 3119364 ChemDiv3_002276 Cc1c(/N=C/2\SC(CC(=O)O)C(=O)N2/N=C/c3ccccc3O)c(=O)n(c4ccccc4)n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H11 compound treatment -0.0307 -0.0307 -4.16 -0.025 -0.024 -3.51 -5.421 -0.9965 1170987 ChemDiv3_002277 CCC(C)c1ccc(NC(=S)NC(=O)c2ccco2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H12 compound treatment -0.0026 -0.00263 -0.36 -0.002 -0.001 -0.15 -0.3556 -0.923 1736821 ChemDiv3_002278 COC(=O)Cn1c(Cl)nc2n(C)c(=O)n(C)c(=O)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H13 compound treatment -0.0016 -0.00162 -0.22 -0.002 -0.001 -0.15 -0.259 -0.9808 3119365 ChemDiv3_002279 COc1ccc(CC(=O)N2CCC(C2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H14 compound treatment 0.0013 0.0013 0.18 0.003 0.00398 0.58 0.5351 0.8815 3119366 ChemDiv3_002280 COc1ccc(cc1)c2nn(cc2C(=O)OCC(C)C)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H15 compound treatment -0.018 -0.018 -2.44 -0.02 -0.019 -2.78 -3.6887 -0.9979 1268167 ChemDiv3_002281 COc1ccc-2c(CCc3c(C(=O)O)c4cc(Br)ccc4nc32)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H16 compound treatment 4.0E-4 3.78E-4 0.05 -0.002 -0.001 -0.15 -0.0675 -0.4346 3119367 ChemDiv3_002282 COc1ccccc1OCCOc2ccc(cc2)c3nc4sc5CCCCc5c4c(=O)[nH]3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H17 compound treatment -0.0137 -0.0137 -1.85 -0.013 -0.012 -1.76 -2.5539 -0.9996 1631822 ChemDiv3_002283 CCC1=NN(C(=O)C(C)C)C(O)(C1)c2ccc(Br)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H18 compound treatment 0.0014 0.00143 0.19 0.0 9.96E-4 0.15 0.2396 0.9902 3119368 ChemDiv3_002284 CC(=O)Oc1ccc(cc1)C(=O)Nc2ccccc2NC(=O)c3ccc(OC(=O)C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H19 compound treatment -0.0257 -0.0257 -3.48 -0.025 -0.024 -3.51 -4.9424 -1.0 1277012 ChemDiv3_002285 O=C(NCC1OCCc2ccccc12)C(c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H20 compound treatment -0.0026 -0.00262 -0.35 -0.004 -0.003 -0.44 -0.5613 -0.9945 1299115 ChemDiv3_002286 O=C(CCN1C(=O)C2C3CC(C=C3)C2C1=O)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H21 compound treatment -0.0227 -0.0227 -3.07 -0.022 -0.021 -3.07 -4.3452 -1.0 1594929 ChemDiv3_002287 CCOc1ccc(cc1)C(=O)OC2CC3CCC(C2)N3C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H22 compound treatment -0.0227 -0.0227 -3.07 -0.018 -0.017 -2.49 -3.932 -0.9945 1235484 ChemDiv3_002288 CCOc1ccc2N3C(=O)N(c4ccc(Cl)c(Cl)c4)C(C)(CC3(C)C)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H23 mock treatment 0.0034 0.00338 0.46 -0.001 1.25E-6 0.0 0.3235 0.7074 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 H24 positive control -0.0967 -0.0967 -13.09 -0.0986 -0.0976 -14.26 -19.3429 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I01 compound treatment -0.0046 -0.0046 -0.62 -0.006 -0.00502 -0.73 -0.9595 -0.9967 3119369 ChemDiv3_002289 CCN1C(=O)/C(=C\c2ccc(cc2)C(C)C)/SC1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I02 compound treatment -0.0567 -0.0567 -7.68 -0.062 -0.061 -8.92 -11.7325 -0.9972 3022038 ChemDiv3_002290 O=C(Nc1ccccc1)OCCCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I03 compound treatment -0.0337 -0.0337 -4.56 -0.021 -0.02 -2.93 -5.2949 -0.9769 3119514 ChemDiv3_002291 Fc1ccc(cc1)N2C(=N)S/C(=C\c3ccccc3)/C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I04 compound treatment -0.0287 -0.0287 -3.89 -0.025 -0.024 -3.51 -5.2295 -0.9987 1334372 ChemDiv3_002292 COc1ccc(CNCc2ccc(F)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I05 compound treatment -0.0136 -0.0136 -1.84 -0.01 -0.00902 -1.32 -2.2343 -0.9866 1278234 ChemDiv3_002293 CC(=O)Nc1ccc2nc(SCc3c(C)cc(C)cc3C)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I06 compound treatment -0.0086 -0.0086 -1.16 -0.01 -0.00902 -1.32 -1.7557 -0.9981 1736428 ChemDiv3_002294 O=C(CN1C(=O)c2ccccc2C1=O)N(Cc3ccccc3)Cc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I07 compound treatment 0.0501 0.0501 6.78 0.0426 0.0436 6.37 9.2978 0.9995 1654589 ChemDiv3_002295 O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I08 compound treatment -0.0527 -0.0527 -7.13 -0.036 -0.035 -5.12 -8.6634 -0.9867 3119515 ChemDiv3_002296 CC1CCN(CC1)S(=O)(=O)c2cc(Br)ccc2Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I09 compound treatment 0.0241 0.0241 3.26 0.0096 0.0106 1.55 3.3995 0.9417 3022039 ChemDiv3_002297 CCCOc1ccc(Br)cc1/C=C/2\NC(=S)NC2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I10 compound treatment -0.0127 -0.0127 -1.72 -0.01 -0.009 -1.32 -2.1461 -0.9913 3022093 ChemDiv3_002298 CCN1C(=O)C(=Cc2cn(Cc3c(F)cccc3Cl)c4ccccc24)C(=O)N(CC)C1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I11 compound treatment 0.0393 0.0393 5.32 0.025 0.026 3.8 6.4456 0.9863 3022094 ChemDiv3_002299 O=c1[nH]c(nc2ccccc12)/C(=C/C=C/c3ccccc3)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I12 compound treatment -6.0E-4 -6.02E-4 -0.08 -0.011 -0.01 -1.46 -1.0932 -0.7453 1340508 ChemDiv3_002300 CCCOc1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3cccs3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I13 compound treatment -6.0E-4 -6.22E-4 -0.08 -0.002 -0.001 -0.15 -0.1632 -0.9653 1247533 ChemDiv3_002301 Brc1ccccc1OCC(=O)N2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I14 compound treatment -0.0127 -0.0127 -1.72 -0.012 -0.011 -1.61 -2.3548 -0.9995 1388737 ChemDiv3_002302 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N2CC3C4CC(C=C4)C3C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I15 compound treatment 0.0163 0.0163 2.21 0.008 0.00898 1.31 2.4875 0.9691 1214196 ChemDiv3_002303 CC(C)CCOC(=O)c1cc2cc(Br)ccc2oc1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I16 compound treatment 0.0014 0.0014 0.19 -0.003 -0.00202 -0.3 -0.0752 -0.2143 3022095 ChemDiv3_002304 Brc1cc(Br)c2ncc(cc2c1)c3ccc4ccccc4n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I17 compound treatment 0.0534 0.0534 7.23 0.062 0.063 9.2 11.618 0.9929 3119516 ChemDiv3_002305 N/C(=N\C(=O)c1ccccc1NC(=O)c2ccccc2)/Nc3nc4ccccc4o3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I18 compound treatment -0.0027 -0.0027 -0.37 -0.001 -2.38E-5 0.0 -0.2611 -0.7138 1174671 ChemDiv3_002306 CC(=O)N1C(C2=C(CCCC2=O)Nc3ccccc13)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I19 compound treatment 4.0E-4 3.78E-4 0.05 -0.003 -0.002 -0.29 -0.1708 -0.5748 1639511 ChemDiv3_002307 OC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I20 compound treatment 4.0E-4 3.78E-4 0.05 -0.002 -0.001 -0.15 -0.0675 -0.4346 1138942 ChemDiv3_002308 COc1ccc(OC(=O)N2CCOCC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I21 compound treatment -0.0127 -0.0127 -1.72 -0.011 -0.01 -1.46 -2.2515 -0.9968 3119517 ChemDiv3_002309 CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCc3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I22 compound treatment -6.0E-4 -6.22E-4 -0.08 -0.003 -0.002 -0.29 -0.2665 -0.875 3119518 ChemDiv3_002310 CC(=O)NS(=O)(=O)c1ccc(cc1)N2C(=O)CC(Sc3nccc(C)n3)C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I23 mock treatment 0.0014 0.00138 0.19 0.003 0.00401 0.59 0.5458 0.8884 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 I24 positive control -0.0987 -0.0987 -13.36 -0.0996 -0.0986 -14.41 -19.6377 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J01 compound treatment 0.0014 0.00138 0.19 0.003 0.004 0.58 0.5448 0.8888 1214355 ChemDiv3_002311 O=C(NC1CC2CCC1C2)c3ccc(CN4CCOCC4)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J02 compound treatment 0.007 0.007 0.95 0.001 0.00198 0.29 0.8741 0.8825 3119519 ChemDiv3_002312 CC/1=NN(C(=O)\C1=C/Nc2ccc(O)cc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J03 compound treatment -0.0167 -0.0167 -2.26 -0.014 -0.013 -1.9 -2.9444 -0.9963 3022096 ChemDiv3_002313 OC(=O)/C=C/C(=O)N(Cc1ccccc1)Cc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J04 compound treatment 0.0014 0.00138 0.19 0.002 0.003 0.44 0.4415 0.9277 1515659 ChemDiv3_002314 CCCOc1ccc(cc1)C2(CCCC2)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J05 compound treatment -0.0086 -0.00865 -1.17 -0.01 -0.00902 -1.32 -1.7605 -0.9983 3022097 ChemDiv3_002315 S=C(NCc1cccs1)Nc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J06 compound treatment -0.0146 -0.0146 -1.98 -0.018 -0.017 -2.49 -3.1566 -0.9935 1272557 ChemDiv3_002316 CCc1ccc(Nc2ncnc3sc(C)cc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J07 compound treatment 0.0383 0.0383 5.18 0.034 0.035 5.11 7.2797 1.0 1185170 ChemDiv3_002317 CCn1c(SCC(=O)c2ccccc2)nc3sc4CCCc4c3c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J08 compound treatment -0.0377 -0.0377 -5.1 -0.038 -0.037 -5.41 -7.4342 -0.9996 3119520 ChemDiv3_002318 CCCc1n(CC(O)COCC2CCC=CC2)c3ccccc3[n+]1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J09 compound treatment -0.0356 -0.0356 -4.82 -0.036 -0.035 -5.12 -7.0265 -0.9996 1518359 ChemDiv3_002319 CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J10 compound treatment 0.0044 0.0044 0.6 0.004 0.00498 0.73 0.9351 0.9951 3022098 ChemDiv3_002320 O=C/1Nc2ccccc2\C1=C/3\SC(=NC3=O)N4CCOCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J11 compound treatment 0.0563 0.0563 7.62 0.042 0.043 6.28 9.8293 0.9954 3119521 ChemDiv3_002321 CC(C)c1ccc(CN(C(=O)C)c2ccc3oc(nc3c2)c4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J12 compound treatment 0.0363 0.0363 4.91 0.03 0.031 4.53 6.675 0.9992 1416925 ChemDiv3_002322 COC(=O)CC1(C(=O)c2ccccc2C1=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J13 compound treatment -0.0317 -0.0317 -4.29 -0.033 -0.032 -4.68 -6.3432 -0.9991 1252389 ChemDiv3_002323 CC(=O)Oc1c(Cc2ccccc2)c(=O)oc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J14 compound treatment 0.0024 0.00238 0.32 -0.001 -3.75E-6 0.0 0.2273 0.7059 1282252 ChemDiv3_002324 CN(C)C(=O)Cn1nc(c2ccc(C)cc2)c3ccccc3c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J15 compound treatment -0.0327 -0.0327 -4.43 -0.026 -0.025 -3.66 -5.7157 -0.9955 3119522 ChemDiv3_002325 CC(C)C(=O)N1N=C(CC1(O)C(F)(F)F)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J16 compound treatment 0.0044 0.00438 0.59 0.007 0.008 1.17 1.2452 0.9505 1724879 ChemDiv3_002326 CC(C)n1nnc2c(=O)oc3ccccc3c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J17 compound treatment -0.0276 -0.0276 -3.74 -0.027 -0.026 -3.8 -5.3309 -1.0 3119523 ChemDiv3_002327 CN1/C(=C/c2cccc[n+]2C)/C=Cc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J18 compound treatment -0.0356 -0.0356 -4.82 -0.026 -0.025 -3.66 -5.9934 -0.9907 1399051 ChemDiv3_002328 O=C(Nc1ccc(cc1)c2nc3ccccc3[nH]2)c4ccc(cc4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J19 compound treatment 0.0024 0.00238 0.32 0.002 0.003 0.44 0.5372 0.9886 3022099 ChemDiv3_002329 C/C=C/C(=O)NCC1OCCc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J20 compound treatment 0.0371 0.0371 5.02 0.026 0.027 3.94 6.3383 0.9928 3119524 ChemDiv3_002330 C/C(=N\N1C(=O)c2ccccc2NC31CCCCC3)/c4ccccc4O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J21 compound treatment -0.0117 -0.0117 -1.58 -0.012 -0.011 -1.61 -2.2591 -1.0 3022100 ChemDiv3_002331 Fc1ccc(cc1)C2C3C(ON2c4ccc(Cl)cc4)C(=O)N(Cc5ccccc5)C3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J22 compound treatment 0.0044 0.0044 0.6 -0.001 -2.38E-5 0.0 0.4186 0.703 1474997 ChemDiv3_002332 Clc1cccc(c1)n2c(=O)n(Cc3ccccc3)c4ccccc4c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J23 mock treatment 0.0024 0.00238 0.32 0.001 0.00201 0.29 0.4349 0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 J24 positive control -0.0967 -0.0967 -13.09 -0.0946 -0.0936 -13.68 -18.9296 -0.9998 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K01 compound treatment -0.0116 -0.0116 -1.57 -0.005 -0.00402 -0.59 -1.5263 -0.9101 3022101 ChemDiv3_002333 CN1C(=O)/C(=C\c2ccccc2C(F)(F)F)/SC1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K02 compound treatment -0.0296 -0.0296 -4.01 -0.031 -0.03 -4.39 -5.9356 -0.999 3119525 ChemDiv3_002334 CC/1=NOC(=O)\C1=C\c2ccc(o2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K03 compound treatment 0.0154 0.0154 2.08 0.012 0.013 1.9 2.8146 0.9989 3119526 ChemDiv3_002335 Cc1ccsc1/C=C\2/SC(=N)N(C2=O)c3ccc(C)c(C)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K04 compound treatment -0.0367 -0.0367 -4.97 -0.037 -0.036 -5.26 -7.2351 -0.9996 3022102 ChemDiv3_002336 COc1ccccc1CCNCc2ccccc2C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K05 compound treatment 0.0343 0.0343 4.64 0.026 0.027 3.94 6.0703 0.9967 1231691 ChemDiv3_002337 CCC(=O)Nc1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K06 compound treatment 4.0E-4 3.78E-4 0.05 0.001 0.002 0.29 0.2424 0.8187 1284330 ChemDiv3_002338 Cn1ccnc1SCC(=O)Nc2ccc(cc2)S(=O)(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K07 compound treatment 0.0364 0.0364 4.93 0.009 0.00998 1.46 4.5149 0.8786 1135846 ChemDiv3_002339 CCOc1cccc(c1)C(=O)Nc2cc3nn(nc3cc2C)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K08 compound treatment 0.0024 0.00238 0.32 -0.002 -0.001 -0.15 0.1239 0.3503 3022103 ChemDiv3_002340 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NCCCN2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K09 compound treatment -0.0437 -0.0437 -5.92 -0.07 -0.069 -10.09 -11.3146 -0.9677 1281351 ChemDiv3_002341 CSc1cccc(NC(=O)CSc2nc3ccccc3o2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K10 compound treatment 4.0E-4 3.78E-4 0.05 -0.001 1.25E-6 0.0 0.0363 0.7096 3119527 ChemDiv3_002342 CC(C)c1ccc(/C=c/2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K11 compound treatment -0.0256 -0.0256 -3.47 -0.029 -0.028 -4.09 -5.346 -0.9966 1434381 ChemDiv3_002343 Cc1cc(C)cc(Oc2coc3cc(O)ccc3c2=O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K12 compound treatment -6.0E-4 -6.22E-4 -0.08 0.0 9.96E-4 0.15 0.0434 0.2581 1361794 ChemDiv3_002344 Clc1ccc2nc(nc(c3ccccc3)c2c1)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K13 compound treatment 0.0074 0.00738 1.0 0.001 0.002 0.29 0.9125 0.877 1502142 ChemDiv3_002345 CCC(C)NC(=O)COc1ccc(cc1)C(C)(C)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K14 compound treatment -0.0457 -0.0457 -6.19 -0.04 -0.039 -5.7 -8.4066 -0.9992 1335752 ChemDiv3_002346 Cc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)C3CCC(CC3O)C=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K15 compound treatment 0.0524 0.0524 7.09 0.05 0.051 7.45 10.2825 0.9997 1524452 ChemDiv3_002347 CC1CC(Nc2ccccc2C)c3cccc(C)c3N1C(=O)CN4C(=O)c5ccccc5C4=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K16 compound treatment -0.0026 -0.0026 -0.35 -0.007 -0.00602 -0.88 -0.8714 -0.9192 3022104 ChemDiv3_002348 Cc1ccc2nc(ccc2c1)c3cnc4ccc(C)cc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K17 compound treatment -6.0E-4 -6.22E-4 -0.08 -0.003 -0.002 -0.29 -0.2665 -0.875 3022105 ChemDiv3_002349 N/C(=N\C(=O)c1ccc(Cl)c(Cl)c1)/N=c/2\[nH]c(=O)c3ccccc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K18 compound treatment 0.0333 0.0333 4.51 0.04 0.041 5.99 7.421 0.9902 1650441 ChemDiv3_002350 Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(n2)N4CCCCC4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K19 compound treatment -6.0E-4 -6.22E-4 -0.08 -0.002 -0.001 -0.15 -0.1632 -0.9653 1320117 ChemDiv3_002351 OC(=O)CCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K20 compound treatment -0.0166 -0.0166 -2.25 -0.023 -0.022 -3.22 -3.8646 -0.9846 3119669 ChemDiv3_002352 Cc1ccc(NC2=NC(=O)CC(S2)C(=O)Nc3ccc(Cl)cc3)cc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K21 compound treatment 0.0113 0.0113 1.53 0.01 0.011 1.6 2.2155 0.9997 3119670 ChemDiv3_002353 CCOc1cc(/C=C/2\SC(=S)NC2=O)cc(Cl)c1OC(=O)c3ccc(OC)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K22 compound treatment 0.0054 0.0054 0.73 0.005 0.00598 0.87 1.1342 0.9961 1476989 ChemDiv3_002354 Cc1ccc(NCC(=O)n2c3CCCCc3c4ccccc24)cc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K23 mock treatment 0.0014 0.00138 0.19 0.001 0.00201 0.29 0.3392 0.9762 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 K24 positive control -0.0968 -0.0968 -13.1 -0.099 -0.098 -14.32 -19.3938 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L01 compound treatment 0.0074 0.00743 1.01 0.004 0.005 0.73 1.2273 0.9876 3119671 ChemDiv3_002355 CCOC(=O)C1=CN(C=C(C1c2cccc(OC)c2)C(=O)OCC)c3ccc(OCC)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L02 compound treatment 0.014 0.014 1.9 0.008 0.00898 1.31 2.2674 0.9838 3022106 ChemDiv3_002356 CC/1=NN(C(=O)\C1=C/Nc2cccc(N)c2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L03 compound treatment -0.0096 -0.0096 -1.3 -0.01 -0.00902 -1.32 -1.8514 -1.0 1437422 ChemDiv3_002357 Cc1cccc(Oc2coc3cc(OCC=C)ccc3c2=O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L04 compound treatment 0.0034 0.00338 0.46 0.001 0.002 0.29 0.5296 0.9764 1446427 ChemDiv3_002358 CCOC(=O)c1sc2nc(C)nc(N(C)Cc3ccccc3)c2c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L05 compound treatment -0.0237 -0.0237 -3.21 -0.022 -0.021 -3.07 -4.441 -0.9998 1719093 ChemDiv3_002359 COc1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L06 compound treatment -0.0037 -0.00365 -0.49 -0.003 -0.00202 -0.3 -0.5587 -0.9698 1608447 ChemDiv3_002360 COC(=O)CNC(=O)c1cn(c2ccc(C)c(C)c2)c(=O)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L07 compound treatment -0.0327 -0.0327 -4.43 -0.032 -0.031 -4.53 -6.3356 -0.9999 1471198 ChemDiv3_002361 CC1(CN(Cc2ccccc2)CC3(C)CN(Cc4ccccc4)C1)C3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L08 compound treatment -0.0027 -0.0027 -0.37 -0.004 -0.00302 -0.44 -0.571 -0.9956 3119672 ChemDiv3_002362 Cc1ccc2nc(C)nc(c3ccccc3)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L09 compound treatment 0.0073 0.0073 0.99 0.019 0.02 2.92 2.7625 0.8965 3022107 ChemDiv3_002363 CCN(CC)c1ccc(/N=C/c2ccc(O)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L10 compound treatment 0.0143 0.0143 1.94 0.014 0.015 2.19 2.916 0.9981 1436006 ChemDiv3_002364 CCOc1ccc2nc(SCCC(=O)Nc3ccccc3)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L11 compound treatment 0.0931 0.0931 12.6 0.0986 0.0996 14.55 19.1997 0.9974 1304871 ChemDiv3_002365 Cc1ccccc1C(=O)NC(=S)Nc2ccc(cc2)c3nc4ccccc4o3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L12 compound treatment -0.0026 -0.0026 -0.35 -0.005 -0.00402 -0.59 -0.6648 -0.97 3022108 ChemDiv3_002366 Cc1ccc(cc1)c2nn(cc2/C=N/O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L13 compound treatment -0.021 -0.021 -2.84 -0.024 -0.023 -3.36 -4.3891 -0.9965 3119673 ChemDiv3_002367 C[n+]1cc(ccc1/C=N/O)C(=O)NCC[N+](C)(C)Cc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L14 compound treatment 0.0083 0.0083 1.12 -0.001 -2.38E-5 0.0 0.7919 0.7049 1433089 ChemDiv3_002368 CN(C)S(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc(O)cc3)c4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L15 compound treatment -0.0307 -0.0307 -4.16 -0.032 -0.031 -4.53 -6.1442 -0.9991 3119674 ChemDiv3_002369 CCCCC1=NN(C(=O)c2ccccc2)C(O)(C1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L16 compound treatment -0.0066 -0.00662 -0.9 -0.007 -0.006 -0.88 -1.2542 -0.9999 1233382 ChemDiv3_002370 CCCCn1nnc2c(=O)oc3ccccc3c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L17 compound treatment -0.0017 -0.0017 -0.23 -0.004 -0.00302 -0.44 -0.4753 -0.9539 1251619 ChemDiv3_002371 Oc1nc2ccccn2c(=O)c1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L18 compound treatment -0.0046 -0.00462 -0.63 -0.005 -0.004 -0.58 -0.8561 -0.9994 1494865 ChemDiv3_002372 O=c1n(Cc2cccnc2)c(=O)c3ccccc3c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L19 compound treatment -0.0287 -0.0287 -3.89 -0.024 -0.023 -3.36 -5.1262 -0.9974 1414725 ChemDiv3_002373 CC(NCc1ccccc1)C2COc3ccccc3O2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L20 compound treatment -0.0016 -0.00162 -0.22 -0.004 -0.003 -0.44 -0.4656 -0.9488 1401815 ChemDiv3_002374 CCSc1nc2ccccc2c(=O)n1c3cccc(OC)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L21 compound treatment -0.0036 -0.00363 -0.49 -0.008 -0.007 -1.02 -1.0713 -0.9436 3022109 ChemDiv3_002375 O=C1C2ON(C(C2C(=O)N1c3ccccc3)c4ccco4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L22 compound treatment 0.0064 0.0064 0.87 -0.001 -2.38E-5 0.0 0.61 0.7043 3022159 ChemDiv3_002376 COc1ccc2nc(N/C(=N/C(=O)N3c4ccccc4Sc5ccccc35)/N)nc(C)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L23 mock treatment -6.0E-4 -6.27E-4 -0.08 -0.003 -0.002 -0.29 -0.267 -0.876 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 L24 positive control -0.0977 -0.0977 -13.23 -0.095 -0.094 -13.74 -19.0667 -0.9998 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M01 compound treatment -0.0036 -0.00362 -0.49 -0.003 -0.002 -0.29 -0.5537 -0.9696 1276155 ChemDiv3_002377 CCc1ccccc1NC(=O)CCN2C(=O)c3ccccc3C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M02 compound treatment -0.0136 -0.0136 -1.84 -0.008 -0.00702 -1.03 -2.0277 -0.9619 3022160 ChemDiv3_002378 CCN1C(=O)/C(=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)/N(CC)C1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M03 compound treatment 0.0013 0.0013 0.18 -0.003 -0.00202 -0.3 -0.0848 -0.2466 1545799 ChemDiv3_002379 Cn1c2C(=O)CCCc2c3cc(Oc4ccccc4)ccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M04 compound treatment -0.0337 -0.0337 -4.56 -0.033 -0.032 -4.68 -6.5347 -0.9999 3022161 ChemDiv3_002380 COc1cc(CNCc2cccc(c2)C(F)(F)F)cc(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M05 compound treatment -0.0097 -0.00965 -1.31 -0.007 -0.006 -0.88 -1.5442 -0.9812 1396765 ChemDiv3_002381 Clc1ccc(CC(=O)Nc2ccccn2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M06 compound treatment 0.0013 0.0013 0.18 -0.003 -0.00202 -0.3 -0.0848 -0.2466 1526311 ChemDiv3_002382 COc1ccc(OC)c(c1)C2C(=C(C)NC3=C2C(=O)CCC3)C(=O)Nc4ccccn4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M07 compound treatment -0.0066 -0.00665 -0.9 -0.009 -0.008 -1.17 -1.4637 -0.9917 1280857 ChemDiv3_002383 CCc1nnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M08 compound treatment 0.0074 0.0074 1.0 0.029 0.03 4.38 3.8052 0.8469 1263380 ChemDiv3_002384 Cc1ccccc1c2nc3cc(NC(=O)c4cccc(F)c4)ccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M09 compound treatment -0.0317 -0.0317 -4.29 -0.029 -0.028 -4.09 -5.93 -0.9997 1589617 ChemDiv3_002385 CSc1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M10 compound treatment -0.0077 -0.0077 -1.04 -0.004 -0.00302 -0.44 -1.0497 -0.9269 3119675 ChemDiv3_002386 CC(Nc1nc(Nc2ccc(F)cc2)nc(SCC(=O)Nc3ccc(F)cc3)n1)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M11 compound treatment -0.0076 -0.0076 -1.03 -0.007 -0.00602 -0.88 -1.35 -0.997 1511994 ChemDiv3_002387 CC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M12 compound treatment -0.0086 -0.0086 -1.16 -0.006 -0.00502 -0.73 -1.3425 -0.9752 1565326 ChemDiv3_002388 CCOC(=O)c1c(O)nc2ccc(Cl)cc2c1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M13 compound treatment -0.0457 -0.0457 -6.19 -0.049 -0.048 -7.02 -9.3364 -0.998 1561823 ChemDiv3_002389 Nc1c2CCN(Cc3ccccc3)c2nc4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M14 compound treatment -0.0016 -0.00162 -0.22 -0.002 -0.001 -0.15 -0.259 -0.9808 3022162 ChemDiv3_002390 CC(C)N/C(=N\S(=O)(=O)c1cccs1)/c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M15 compound treatment 0.0094 0.00943 1.28 -0.001 -3.75E-6 0.0 0.9021 0.7068 1441054 ChemDiv3_002391 CC(N1C(=O)c2ccccc2C1=O)C(=O)N3CCc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M16 compound treatment 0.0403 0.0403 5.46 0.044 0.045 6.57 8.5043 0.9957 1497947 ChemDiv3_002392 COc1cc(cc(OC)c1OC)c2nc(Nc3ccc(C)c(F)c3)c4ccccc4n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M17 compound treatment 0.0641 0.0641 8.68 0.034 0.035 5.11 9.7494 0.9681 1419232 ChemDiv3_002393 COc1cc(OC)c(cc1OC)c2nc(c3cccs3)c([nH]2)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M18 compound treatment 0.0084 0.00843 1.14 0.004 0.00501 0.73 1.324 0.9769 3119676 ChemDiv3_002394 CC(N1C(=O)c2ccccc2C1=O)C(=O)/N=C(/NCc3ccc(Cl)cc3)\Nc4nc(C)cc(C)n4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M19 compound treatment -0.0036 -0.0036 -0.49 -0.004 -0.00302 -0.44 -0.6572 -0.9988 3022163 ChemDiv3_002395 Cc1cc(/C=C/2\C(=O)NC(=S)N(C2=O)c3ccccc3F)c(C)n1c4ccc(Cl)c(c4)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M20 compound treatment -0.0016 -0.00162 -0.22 -0.002 -0.001 -0.15 -0.259 -0.9808 3119677 ChemDiv3_002396 Cc1ccc(cc1)S(=O)(=O)N(C(=N)Nc2nc(C)cc(C)n2)c3ccc(C)c(C)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M21 compound treatment -6.0E-4 -6.02E-4 -0.08 -0.002 -0.00102 -0.15 -0.1634 -0.9592 3022164 ChemDiv3_002397 CC1(C)Cc2c(CO1)sc3nc(S)n(CC=C)c(=O)c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M22 compound treatment 4.0E-4 3.73E-4 0.05 0.0 9.96E-4 0.15 0.1386 0.8998 3119678 ChemDiv3_002398 Cc1cc(C)nc(N/C(=N/C(=O)Cc2ccccc2)/N3CCC(CC3)C(=O)N)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M23 mock treatment -6.0E-4 -6.27E-4 -0.08 0.0 0.001 0.15 0.0434 0.2568 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 M24 positive control -0.0987 -0.0987 -13.36 -0.1 -0.099 -14.47 -19.679 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N01 compound treatment -0.0026 -0.00262 -0.35 -0.007 -0.006 -0.88 -0.8713 -0.9207 1640856 ChemDiv3_002399 O=S(=O)(NC1CC1)c2ccc3OCCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N02 compound treatment -0.0316 -0.0316 -4.28 -0.019 -0.018 -2.63 -4.8872 -0.9728 3119679 ChemDiv3_002400 O=C/1SC(=C\C1=C/Nc2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N03 compound treatment -0.0016 -0.00162 -0.22 -0.001 1.25E-6 0.0 -0.1551 -0.7065 1605466 ChemDiv3_002401 CCCOC(=O)COc1ccc2c(=O)c(coc2c1)c3ccccc3OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N04 compound treatment -0.0016 -0.00162 -0.22 0.004 0.005 0.73 0.3609 0.4735 1160786 ChemDiv3_002402 C1CCc2c(C1)sc3ncnc(Nc4ccccc4)c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N05 compound treatment -0.0046 -0.00462 -0.63 -0.005 -0.004 -0.58 -0.8561 -0.9994 3119680 ChemDiv3_002403 Cc1ccc(NC(=S)NCC2CCCO2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N06 compound treatment -0.0026 -0.0026 -0.35 -0.005 -0.004 -0.58 -0.6627 -0.9705 1548315 ChemDiv3_002404 OC(=O)CNC(=O)Cn1cnc2sc3CCCCc3c2c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N07 compound treatment -0.0026 -0.00262 -0.35 -0.007 -0.006 -0.88 -0.8713 -0.9207 3022165 ChemDiv3_002405 CN1C(=O)C(O)(C/C(=N/O)/C)c2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N08 compound treatment -0.0037 -0.0037 -0.5 -0.008 -0.00702 -1.03 -1.08 -0.9457 1534538 ChemDiv3_002406 Cc1ccc2nc(NCCC(=O)O)nc(c3ccccc3)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N09 compound treatment -0.0036 -0.0036 -0.49 -0.008 -0.00702 -1.03 -1.0705 -0.9421 3022166 ChemDiv3_002407 Cc1cc(C)n(/N=C/c2ccccc2O)c(=O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N10 compound treatment 0.0144 0.0144 1.95 0.015 0.016 2.33 3.0289 0.996 1701080 ChemDiv3_002408 CCCOC(=O)C(C)Oc1ccc2c(=O)c(coc2c1)c3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N11 compound treatment -0.0076 -0.00765 -1.04 -0.008 -0.00702 -1.03 -1.4581 -1.0 1143106 ChemDiv3_002409 Oc1ccc(NC(=S)NC(=O)c2ccccc2)cc1c3nc4ccccc4o3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N12 compound treatment 0.0043 0.0043 0.58 0.007 0.00798 1.17 1.2355 0.9485 3119681 ChemDiv3_002410 COc1ccc(cc1)c2nn(cc2/C=N/O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N13 compound treatment -0.006 -0.006 -0.81 -0.006 -0.00502 -0.73 -1.0936 -0.9987 3119839 ChemDiv3_002411 CCOC(=O)c1ccc(/C=N/O)[n+](Cc2ccccc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N14 compound treatment -0.0036 -0.00363 -0.49 -0.006 -0.005 -0.73 -0.8646 -0.9814 1525956 ChemDiv3_002412 COc1nnc(c2ccc(C)c(c2)S(=O)(=O)N(C)C)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N15 compound treatment -0.0016 -0.0016 -0.22 -0.008 -0.007 -1.02 -0.8769 -0.8383 3119840 ChemDiv3_002413 CC1=NN(C(=O)c2ccccc2)C(O)(C1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N16 compound treatment -0.0257 -0.0257 -3.48 -0.026 -0.025 -3.66 -5.0457 -0.9997 1151489 ChemDiv3_002414 Nc1c(NC2CCN(Cc3ccccc3)CC2)c4ccccc4oc1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N17 compound treatment -0.0016 -0.0016 -0.22 -0.001 -2.38E-5 0.0 -0.1558 -0.7183 1129246 ChemDiv3_002415 CC(C)C(=O)Nc1cccc(c1)c2nc3ncccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N18 compound treatment -0.0056 -0.0056 -0.76 -0.007 -0.00602 -0.88 -1.1586 -0.9972 3119841 ChemDiv3_002416 COc1cc(/C=C\2/C(=O)NC(=S)N(CC=C)C2=O)ccc1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N19 compound treatment -0.0026 -0.00262 -0.35 -0.006 -0.005 -0.73 -0.7679 -0.9449 1662903 ChemDiv3_002417 Brc1ccc(cc1)C(=O)NCC2(CCOCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N20 compound treatment 0.0084 0.0084 1.14 0.013 0.014 2.04 2.2479 0.9618 1235375 ChemDiv3_002418 CCOC(=O)c1c2CCCc2c(=S)sc1N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N21 compound treatment -0.0157 -0.0157 -2.13 -0.013 -0.012 -1.76 -2.7453 -0.9955 3119842 ChemDiv3_002419 Oc1ccc2ccccc2c1/C=N/S(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N22 compound treatment 0.0084 0.0084 1.14 0.009 0.00998 1.46 1.8346 0.9924 1505560 ChemDiv3_002420 O=C(N1CCCc2ccccc12)N3c4ccccc4Sc5ccccc35 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N23 mock treatment -0.0026 -0.00263 -0.36 -0.002 -0.001 -0.15 -0.3556 -0.923 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 N24 positive control -0.101 -0.101 -13.67 -0.099 -0.098 -14.32 -19.7959 -0.9997 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O01 compound treatment -0.0096 -0.0096 -1.3 -0.011 -0.01 -1.46 -1.9548 -0.9982 1293078 ChemDiv3_002421 COC(=O)c1c(oc2c1cc(NS(=O)(=O)c3ccc(C)cc3)c4ccccc24)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O02 compound treatment -0.0056 -0.0056 -0.76 -0.006 -0.00502 -0.73 -1.0553 -0.9999 3119843 ChemDiv3_002422 Cn1c2ccc(Br)cc2c3nnc(SCC(=O)NC4=NC(=O)CS4)nc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O03 compound treatment -0.0086 -0.00862 -1.17 -0.008 -0.007 -1.02 -1.5489 -0.9979 2083303 ChemDiv3_002423 Clc1cccc(Cl)c1N2C(=O)Cc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O04 compound treatment -0.0066 -0.0066 -0.89 -0.004 -0.00302 -0.44 -0.9444 -0.9472 1629745 ChemDiv3_002424 O=C(CN1C(=C(N2CCOCC2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O05 compound treatment -0.0106 -0.0106 -1.44 -0.011 -0.01 -1.46 -2.0505 -0.9999 1526005 ChemDiv3_002425 Cc1ccc2nsnc2c1NC(=O)Cc3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O06 compound treatment -0.0066 -0.0066 -0.89 -0.007 -0.00602 -0.88 -1.2543 -1.0 1529777 ChemDiv3_002426 CC1=C(C(C2=C(CC(C)(C)CC2=O)N1)c3ccc(C)cc3)C(=O)Nc4ccccn4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O07 compound treatment 0.0123 0.0123 1.66 0.007 0.00798 1.17 2.0013 0.9848 1225607 ChemDiv3_002427 Cc1ccc2nsnc2c1NC(=O)COc3ccc(Cl)c(C)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O08 compound treatment -0.0236 -0.0236 -3.2 -0.023 -0.022 -3.22 -4.5347 -1.0 1350277 ChemDiv3_002428 Oc1cc(NC(=O)c2ccccc2)ccc1c3nc4ccccc4s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O09 compound treatment -0.0237 -0.0237 -3.21 -0.028 -0.027 -3.95 -5.0609 -0.9947 1230226 ChemDiv3_002429 CSc1ccccc1NC(=O)CSc2nc3cc(C)ccc3[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O10 compound treatment -0.007 -0.007 -0.95 -0.009 -0.00802 -1.17 -1.4992 -0.9944 3022167 ChemDiv3_002430 CC/N=C/1\S/C(=C\c2ccc(o2)c3cccc(c3)C(=O)O)/C(=O)N1CC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O11 compound treatment -0.014 -0.014 -1.9 -0.013 -0.012 -1.76 -2.5826 -0.9993 1057726 ChemDiv3_002431 Cc1cc(=O)oc2c(CN3CCCCC3)c(O)ccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O12 compound treatment -0.0096 -0.0096 -1.3 -0.01 -0.00902 -1.32 -1.8514 -1.0 3022168 ChemDiv3_002432 C/C(=N\N)/c1c(c2ccccc2)c3cc(C)ccc3[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O13 compound treatment -0.031 -0.031 -4.2 -0.0326 -0.0316 -4.62 -6.2349 -0.9988 3119844 ChemDiv3_002433 CN(C)c1cc(/N=C/2\CCCN2c3ccccc3)c4ccccc4n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O14 compound treatment -0.0066 -0.00662 -0.9 -0.006 -0.005 -0.73 -1.1508 -0.9949 1039999 ChemDiv3_002434 Cc1nc(N)nc(O)c1CC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O15 compound treatment -0.0497 -0.0497 -6.73 -0.049 -0.048 -7.02 -9.7193 -0.9998 3119845 ChemDiv3_002435 CCC(CC)C(=O)N1c2ccccc2Sc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O16 compound treatment -0.0366 -0.0366 -4.96 -0.044 -0.043 -6.29 -7.9488 -0.9931 3022169 ChemDiv3_002436 Cc1ccc(C)n1c2ccc(Oc3ccc(Br)cc3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O17 compound treatment -0.009 -0.009 -1.22 -0.0096 -0.00862 -1.26 -1.7527 -0.9999 3119846 ChemDiv3_002437 Cc1cc(C)cc(c1)N2C(=O)/C(=C\c3ccc(cc3)N4CCCCC4)/C(=O)NC2=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O18 compound treatment 0.0331 0.0331 4.48 0.0286 0.0296 4.32 6.224 0.9998 1241829 ChemDiv3_002438 Nc1c(sc2nc3CCCCCc3cc12)C(=O)Nc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O19 compound treatment 0.0123 0.0123 1.66 0.012 0.013 1.9 2.5179 0.9979 3022170 ChemDiv3_002439 CCOC(=O)C1=CN(C=C(C1c2cccs2)C(=O)OCC)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O20 compound treatment -0.0066 -0.00665 -0.9 -0.011 -0.01 -1.46 -1.6724 -0.9727 1582713 ChemDiv3_002440 COC(=O)c1cc(=O)n2c3ccccc3nc2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O21 compound treatment -0.0367 -0.0367 -4.97 -0.032 -0.031 -4.53 -6.7185 -0.999 1694119 ChemDiv3_002441 CSc1nc(N2CCCCC2)c3CCCCc3c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O22 compound treatment -0.0036 -0.00362 -0.49 -0.006 -0.005 -0.73 -0.8637 -0.9811 3119847 ChemDiv3_002442 N/C(=N\C(=O)Nc1ccc(F)cc1)/N=c/2\[nH]c(=O)c3ccccc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O23 mock treatment -0.0056 -0.00563 -0.76 -0.004 -0.003 -0.44 -0.8494 -0.9656 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 O24 positive control -0.0986 -0.0986 -13.35 -0.099 -0.098 -14.32 -19.5661 -0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P01 compound treatment 0.0044 0.00438 0.59 -0.004 -0.003 -0.44 0.1088 0.1475 1505657 ChemDiv3_002443 CCc1ccccc1N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P02 compound treatment -0.023 -0.023 -3.11 -0.012 -0.011 -1.61 -3.3408 -0.9529 3119848 ChemDiv3_002444 CN(C)/C=C\1/C=C(OC1=S)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P03 compound treatment -0.0046 -0.00462 -0.63 -0.011 -0.01 -1.46 -1.478 -0.9281 3119849 ChemDiv3_002445 C/C(=C\c1ccccc1)/C=C/2\SC(=S)N(CCC(=O)NC3CCCCC3)C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P04 compound treatment -0.0036 -0.00362 -0.49 -0.009 -0.008 -1.17 -1.1736 -0.9255 1639497 ChemDiv3_002446 Cc1c(sc2ncn(Cc3ccccc3F)c(=O)c12)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P05 compound treatment -0.0136 -0.0136 -1.84 -0.013 -0.012 -1.76 -2.5443 -0.9997 1580858 ChemDiv3_002447 Clc1ccc(NC(=S)NCCN2CCOCC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P06 compound treatment -0.0046 -0.00462 -0.63 -0.006 -0.005 -0.73 -0.9594 -0.997 3022171 ChemDiv3_002448 CCn1c(C(=O)O)c(CC(=O)Nc2ccccc2F)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P07 compound treatment 0.0014 0.0014 0.19 -0.002 -0.00102 -0.15 0.0281 0.1163 3119850 ChemDiv3_002449 COc1ccc(cc1)C2C3C(=O)c4ccccc4C3=NC5=C2C(=O)CCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P08 compound treatment -0.0086 -0.0086 -1.16 -0.014 -0.013 -1.9 -2.169 -0.9722 1741530 ChemDiv3_002450 CC(Nc1nc(c2ccccc2)c3cc(Br)ccc3n1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P09 compound treatment -0.0056 -0.0056 -0.76 -0.004 -0.00302 -0.44 -0.8486 -0.9669 3022172 ChemDiv3_002451 COc1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P10 compound treatment -0.0056 -0.0056 -0.76 -0.005 -0.00402 -0.59 -0.952 -0.9921 1589009 ChemDiv3_002452 CC1CN(Cc2c(O)ccc3c4ccccc4c(=O)oc23)CC(C)O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P11 compound treatment -0.0227 -0.0227 -3.07 -0.021 -0.02 -2.93 -4.2419 -0.9997 1642564 ChemDiv3_002453 Fc1ccc(cc1)C(=O)NC(=S)Nc2ccc(cc2)c3nc4ccccc4o3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P12 compound treatment -0.0336 -0.0336 -4.55 -0.035 -0.034 -4.97 -6.7317 -0.999 3119851 ChemDiv3_002454 Fc1ccc(cc1)c2nn(cc2/C=N\Cc3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P13 compound treatment -0.0066 -0.00663 -0.9 -0.007 -0.006 -0.88 -1.2551 -0.9999 3022173 ChemDiv3_002455 OC(=O)CCC(=O)N1N=C(CC1c2ccccc2F)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P14 compound treatment -0.0066 -0.00662 -0.9 -0.008 -0.007 -1.02 -1.3575 -0.9978 1129324 ChemDiv3_002456 CCn1c(C)nc2cc(ccc12)S(=O)(=O)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P15 compound treatment -0.0187 -0.0187 -2.53 -0.022 -0.021 -3.07 -3.9623 -0.9954 3119852 ChemDiv3_002457 CC1=NN(c2nc3ccccc3s2)C(O)(C1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P16 compound treatment -0.0147 -0.0147 -1.99 -0.02 -0.019 -2.78 -3.3728 -0.9866 1463659 ChemDiv3_002458 O=c1oc2ccccc2c3n(CCN4CCCC4)cnc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P17 compound treatment -0.006 -0.006 -0.81 -0.007 -0.00602 -0.88 -1.1969 -0.9992 3119853 ChemDiv3_002459 COC(=O)/C(=C/C=C/c1ccccc1)/NC(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P18 compound treatment -0.0076 -0.00762 -1.03 -0.013 -0.012 -1.76 -1.9719 -0.9678 3022283 ChemDiv3_002460 CCOC(=O)c1ccc(cc1)n2c(C)cc(/C=N/O)c2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P19 compound treatment 0.0164 0.0164 2.22 0.006 0.00698 1.02 2.2905 0.9377 1416964 ChemDiv3_002461 CC(OC(=O)C1=C(C)NC(=O)NC1c2cccc(Br)c2)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P20 compound treatment -0.0026 -0.00262 -0.35 -0.008 -0.007 -1.02 -0.9746 -0.8998 1631242 ChemDiv3_002462 O=c1[nH]cnc2c1sc3nc(N4CCOCC4)c5CCCCc5c32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P21 compound treatment -0.0056 -0.00563 -0.76 -0.007 -0.006 -0.88 -1.1594 -0.9976 1661864 ChemDiv3_002463 CC1(C)CC(=O)C(C2c3ccccc3Oc4ccccc24)C(=O)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P22 compound treatment -0.0066 -0.00663 -0.9 -0.009 -0.008 -1.17 -1.4618 -0.9915 3119995 ChemDiv3_002464 Cc1cccc(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)/Nc3nc(C)cc(C)n3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P23 mock treatment -0.0066 -0.00662 -0.9 -0.01 -0.009 -1.32 -1.5641 -0.9825 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2007 P24 positive control -0.0986 -0.0986 -13.35 -0.1 -0.099 -14.47 -19.6694 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A01 compound treatment 1.0E-4 6.26E-5 0.01 0.0098 0.00827 1.21 0.8601 0.7121 3119625 ChemDiv3_006689 Cc1nn2c(nnc2c3ccccc13)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A02 compound treatment 0.003 0.003 0.41 0.0208 0.0192 2.81 2.2759 0.801 3027141 ChemDiv3_006690 Clc1ccc(cc1)c2noc(CCCN3C(=O)c4ccccc4C3=O)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A03 compound treatment 0.0031 0.00306 0.41 8.0E-4 -7.33E-4 -0.11 0.2174 0.5077 3119626 ChemDiv3_006691 CCC(CO)NS(=O)(=O)c1cc(ccc1OC)c2nnc3c4ccccc4c(C)nn23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A04 compound treatment 0.0021 0.00206 0.28 0.0088 0.00727 1.06 0.9482 0.8637 3027142 ChemDiv3_006692 CCc1nc2cc3sc(CC)nc3cc2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A05 compound treatment 0.0061 0.00606 0.82 0.0108 0.00925 1.35 1.5357 0.9715 1191945 ChemDiv3_006693 CCOP(=S)(OCC)C(Nc1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A06 compound treatment 0.0041 0.00406 0.55 0.0048 0.00327 0.48 0.7264 0.9975 3027143 ChemDiv3_006694 CC(=O)n1nc(nc1N)c2cccnc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A07 compound treatment -0.032 -0.032 -4.33 -0.0342 -0.0358 -5.22 -6.7568 -0.9957 3119627 ChemDiv3_006695 Nc1cc(=O)[nH]c2nnc(SCc3ccc(Br)cc3)n12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A08 compound treatment 0.0171 0.0171 2.32 0.0218 0.0202 2.96 3.729 0.9926 3027144 ChemDiv3_006696 O=C(COc1ccccc1)Nc2c(oc3ccccc23)C(=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A09 compound treatment 0.0031 0.00305 0.41 0.0078 0.00628 0.92 0.9407 0.9352 3119628 ChemDiv3_006697 CC(C)(C)C(=O)Oc1ccc2cc(c3ccc4ccccc4n3)c(=O)oc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A10 compound treatment 0.0031 0.00306 0.41 0.0048 0.00327 0.48 0.6307 0.9975 3119629 ChemDiv3_006698 COc1ccc(cc1c2nnc3c4ccccc4c(C)nn23)S(=O)(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A11 compound treatment 0.0201 0.0201 2.72 0.0288 0.0272 3.98 4.7394 0.9828 3027145 ChemDiv3_006699 O=C1CSC(N1)C2(CC3CC4CC(C3)C2)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A12 compound treatment 0.0271 0.0271 3.67 0.0548 0.0532 7.78 8.0957 0.9412 1492220 ChemDiv3_006700 CCOC(=O)c1nn(c2ccc(OC)cc2)c(=O)c3c(N)scc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A13 compound treatment -0.0039 -0.0039 -0.53 0.0128 0.0112 1.64 0.7889 0.4571 3027146 ChemDiv3_006701 CN1CCc2nc(SCc3cccc(c3)C(F)(F)F)c(C#N)cc2C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A14 compound treatment -0.041 -0.041 -5.55 -0.0132 -0.0148 -2.16 -5.4487 -0.9151 3119630 ChemDiv3_006702 COc1ccc(CN2CNc3nc4ccccc4n3C2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A15 compound treatment -0.01 -0.01 -1.35 -0.0212 -0.0228 -3.32 -3.3078 -0.9215 3027147 ChemDiv3_006703 Cc1cc(SCc2ccccc2)nc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A16 compound treatment 0.016 0.016 2.17 0.0466 0.045 6.58 6.1859 0.8927 3119631 ChemDiv3_006704 CC1(Nc2ccccc2-c3nc4ccccc4n31)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A17 compound treatment 0.032 0.032 4.33 0.0548 0.0532 7.78 8.5647 0.9618 3119632 ChemDiv3_006705 COC(=O)C1=CN(C=C(C1c2ccc(OC)c(O)c2)C(=O)OC)c3cc(C)cc(C)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A18 compound treatment 0.0041 0.00406 0.55 0.0038 0.00227 0.33 0.6231 0.9705 3027148 ChemDiv3_006706 OC(=O)c1ccc(cc1)n2nnnc2Oc3ccccc3C(=O)N4CCOCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A19 compound treatment -0.037 -0.037 -5.01 -0.0252 -0.0268 -3.91 -6.3056 -0.9925 1643940 ChemDiv3_006707 Cc1ccc(cc1)S(=O)(=O)Nc2ccc3oc(=O)sc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A20 compound treatment 0.001 0.001 0.14 -0.0012 -0.00275 -0.4 -0.1885 -0.4439 1197258 ChemDiv3_006708 CC1(C)Cc2c(C#N)c(NC3CCCCC3)nc(c4ccco4)c2CO1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A21 compound treatment 0.0271 0.0271 3.67 0.0328 0.0312 4.57 5.8227 0.9941 3119633 ChemDiv3_006709 COc1ccc(Nc2nc(N)nc(CSC(=S)N(C)C3CCCCC3)n2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A22 compound treatment -0.0019 -0.00194 -0.26 0.0058 0.00427 0.62 0.2554 0.3776 3119769 ChemDiv3_006710 COc1cc2CC[N+](C)(C)C3CC4(C=CC(=O)C=C4)c(c32)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A23 mock treatment 0.0041 0.00406 0.55 0.0028 0.00127 0.19 0.5198 0.8957 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 A24 positive control -0.098 -0.098 -13.27 -0.0942 -0.0958 -13.99 -19.2737 -0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B01 compound treatment 0.005 0.005 0.68 0.0248 0.0232 3.4 2.8806 0.8317 3027149 ChemDiv3_006711 C1COC(O1)c2cccn2c3ccc4noc(c5ccccc5)c4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B02 compound treatment 0.004 0.004 0.54 -0.0012 -0.00275 -0.4 0.0987 0.1463 3119770 ChemDiv3_006712 Cc1nn(c2cc(ccc2N)N3CCCCC3)c(=O)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B03 compound treatment 0.095 0.095 12.86 0.126 0.124 18.18 21.9515 0.9856 3027150 ChemDiv3_006713 COc1ccc(cc1)C2N=C(SC(=C2C#N)N)N3CCc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B04 compound treatment 0.004 0.004 0.54 0.0108 0.00925 1.35 1.3385 0.9195 3119771 ChemDiv3_006714 Fc1ccc(CSc2ncnc3n(CC=C)c(=S)sc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B05 compound treatment 0.0011 0.0011 0.15 0.0268 0.0252 3.69 2.714 0.7351 3027151 ChemDiv3_006715 Cc1cc(C)c(c2cc(no2)C(F)(F)F)c(=O)[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B06 compound treatment 0.0031 0.00306 0.41 0.0028 0.00127 0.19 0.4241 0.9339 3119772 ChemDiv3_006716 CCC(Sc1nnc2sc3ccccc3n12)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B07 compound treatment 0.0041 0.00406 0.55 8.0E-4 -7.36E-4 -0.11 0.3128 0.5582 3119773 ChemDiv3_006717 COc1ccccc1C2N(C(=O)N3CCCN23)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B08 compound treatment 0.005 0.005 0.68 0.0058 0.00425 0.62 0.9176 0.999 3027152 ChemDiv3_006718 CCN1/C(=C\2/N(C(=NC2=O)C)c3ccccc3)/C=Cc4ccc(C)cc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B09 compound treatment -0.029 -0.029 -3.93 -0.0182 -0.0198 -2.89 -4.8166 -0.9886 3119774 ChemDiv3_006719 Oc1ccccc1N2CC=C(NC2=O)c3ccc(cc3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B10 compound treatment 0.004 0.004 0.54 0.009 0.00745 1.09 1.1525 0.9482 3027153 ChemDiv3_006720 CCc1cc(C(=O)N2CCOCC2)c(NC3=NS(=O)(=O)c4ccccc34)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B11 compound treatment 0.0041 0.0041 0.56 0.0108 0.00925 1.35 1.3481 0.9229 3119775 ChemDiv3_006721 CC(N/C=C/1\C(=O)Oc2ccccc2C1=O)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B12 compound treatment 0.0021 0.00206 0.28 0.0058 0.00427 0.62 0.6383 0.9344 3119776 ChemDiv3_006722 O/N=C/c1ccc(cn1)C(=O)NCc2ccccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B13 compound treatment 1.0E-4 6.26E-5 0.01 0.0068 0.00527 0.77 0.5501 0.7149 1466284 ChemDiv3_006723 CCn1nc(N)c2c(O)nc(O)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B14 compound treatment 0.035 0.035 4.74 0.0068 0.00525 0.77 3.8927 0.811 3119777 ChemDiv3_006724 COCc1cc(C)n(CC(=O)Nc2cc(Cl)ccc2OC)c(=O)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B15 compound treatment -0.007 -0.00699 -0.95 0.0068 0.00527 0.77 -0.1247 -0.1023 3027154 ChemDiv3_006725 NCCC1COc2ccccc2O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B16 compound treatment -0.0527 -0.0527 -7.13 -0.0332 -0.0348 -5.08 -8.635 -0.9861 3119778 ChemDiv3_006726 CC(C)c1ccc(cc1)S(=O)(=O)/N=C\2/C=C(Sc3nc[nH]n3)C(=O)c4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B17 compound treatment 0.0031 0.00305 0.41 0.0078 0.00627 0.92 0.9397 0.9354 3027155 ChemDiv3_006727 CC(C)C(NC(=O)c1cc(oc1C)c2ccc3OCCOc3c2)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B18 compound treatment 0.0021 0.00206 0.28 0.0038 0.00227 0.33 0.4316 0.9964 3119779 ChemDiv3_006728 Cc1ccc(cc1)C2CC(=O)n3nc(N)nc3N2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B19 compound treatment 0.0021 0.00206 0.28 8.0E-4 -7.33E-4 -0.11 0.1217 0.4069 3027156 ChemDiv3_006729 OP(=O)(CN1CCOCC1)C2Cc3ccccc3C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B20 compound treatment -0.005 -0.005 -0.68 0.0108 0.00925 1.35 0.477 0.3157 3119780 ChemDiv3_006730 Cc1cc2-c3cccc(C)c3NC(c4cccc(O)c4O)n2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B21 compound treatment 0.0021 0.00206 0.28 0.0048 0.00327 0.48 0.535 0.9674 3119781 ChemDiv3_006731 CC1=CS(=O)(=O)CC1Sc2nc(C)n[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B22 compound treatment 0.0031 0.0031 0.42 0.0028 0.00125 0.18 0.4258 0.9301 3027157 ChemDiv3_006732 OC(=O)Cn1cc(C(=O)c2ccccc2F)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B23 mock treatment 0.0041 0.00406 0.55 0.0028 0.00127 0.19 0.5198 0.8957 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 B24 positive control -0.096 -0.096 -13.0 -0.0972 -0.0988 -14.43 -19.3922 -0.9986 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C01 compound treatment 0.0011 0.00106 0.14 -2.0E-4 -0.00173 -0.25 -0.0773 -0.2656 1224449 ChemDiv3_006733 c1ccc(cc1)c2nnc3c4ccccc4c(nn23)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C02 compound treatment 0.0221 0.0221 2.99 0.0228 0.0212 3.1 4.3109 0.9998 3027158 ChemDiv3_006734 CCCC(=O)N1N=C(OC1c2ccc(OC)cc2)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C03 compound treatment 1.0E-4 6.26E-5 0.01 -0.0022 -0.00373 -0.55 -0.3797 -0.696 3119782 ChemDiv3_006735 CCC(=O)Nc1cccc(c1)c2nnc3c4ccccc4c(C)nn23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C04 compound treatment 0.02 0.02 2.71 0.0308 0.0292 4.27 4.9364 0.9758 3027159 ChemDiv3_006736 CC(C)c1nc2cc3sc(nc3cc2s1)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C05 compound treatment 0.0021 0.0021 0.28 0.0068 0.00525 0.77 0.7434 0.909 3119783 ChemDiv3_006737 CCOC(=O)c1snc2c(=O)[nH]cnc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C06 compound treatment 0.0031 0.00306 0.41 0.0038 0.00227 0.33 0.5274 0.9938 3027160 ChemDiv3_006738 Cc1cc(C)nc(n1)N2CC(=O)NC2=N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C07 compound treatment 0.001 0.001 0.14 0.0058 0.00427 0.62 0.5368 0.8413 3119784 ChemDiv3_006739 Nc1cc(=O)[nH]c2nnc(SCC=C)n12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C08 compound treatment 0.0471 0.0471 6.38 0.0686 0.067 9.8 11.4359 0.9784 3119785 ChemDiv3_006740 COc1cc(cc(OC)c1OC)C(=O)Nc2c(oc3ccccc23)C(=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C09 compound treatment -0.002 -0.002 -0.27 0.0118 0.0102 1.5 0.8675 0.5702 3027161 ChemDiv3_006741 Cc1c(O)ccc(c2n[nH]cc2c3nc4ccccc4s3)c1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C10 compound treatment 0.0011 0.00106 0.14 0.0038 0.00227 0.33 0.3359 0.9303 3119786 ChemDiv3_006742 COc1ccc(cc1c2nnc3c4ccccc4c(C)nn23)S(=O)(=O)N(C)CCO 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C11 compound treatment 0.0231 0.0231 3.13 0.0308 0.0292 4.27 5.2332 0.9882 3027162 ChemDiv3_006743 COc1ccc(Cn2c(=O)oc3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C12 compound treatment 0.0061 0.0061 0.83 0.0128 0.0112 1.64 1.7462 0.9494 3119787 ChemDiv3_006744 Cc1ccc2nsnc2c1S(=O)(=O)NC3CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C13 compound treatment 0.004 0.004 0.54 0.0158 0.0142 2.08 1.8551 0.8624 3027163 ChemDiv3_006745 Brc1ccccc1CSc2nc3C4CCN(CC4)c3cc2C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C14 compound treatment 0.0021 0.00206 0.28 0.0138 0.0122 1.79 1.4627 0.8077 3119788 ChemDiv3_006746 C1CCC(CC1)N2CNc3nc4ccccc4n3C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C15 compound treatment 0.0031 0.00306 0.41 0.0098 0.00827 1.21 1.1473 0.8984 3027164 ChemDiv3_006747 COCc1ccc2oc(cc2c1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C16 compound treatment -0.012 -0.012 -1.62 0.0046 0.00305 0.45 -0.8337 -0.495 1298113 ChemDiv3_006748 CCC1(C)Nc2ccccc2-c3nc4ccccc4n31 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C17 compound treatment -0.0837 -0.0837 -11.33 -0.0708 -0.0724 -10.57 -15.4872 -0.9994 3119789 ChemDiv3_006749 Cc1ccc2nc(NCn3nc(oc3=S)c4ccccc4)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C18 compound treatment -0.005 -0.005 -0.68 0.0068 0.00528 0.77 0.0668 0.0651 3027165 ChemDiv3_006750 CCn1cc(C2N3CC4(C)CN2CC(C)(C3)C4O)c5ccccc15 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C19 compound treatment 0.0351 0.0351 4.75 0.0338 0.0322 4.71 6.6918 1.0 3119790 ChemDiv3_006751 O=C(N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C20 compound treatment -0.0397 -0.0397 -5.37 -0.0268 -0.0284 -4.14 -6.7294 -0.9917 1249288 ChemDiv3_006752 CCN(CC)CCNc1nc(c2ccco2)c3COC(C)(C)Cc3c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C21 compound treatment -0.026 -0.026 -3.52 -0.0132 -0.0148 -2.16 -4.0128 -0.9723 3027166 ChemDiv3_006753 COc1ccccc1Nc2nc(N)nc(CN3CCC(C)CC3)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C22 compound treatment 0.0291 0.0291 3.94 0.0398 0.0382 5.59 6.7374 0.9854 3119791 ChemDiv3_006754 O=C(Cn1cc(C(=O)C2CCCCC2)c3ccccc13)Nc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C23 mock treatment 0.0031 0.00306 0.41 -0.0062 -0.00773 -1.13 -0.5058 -0.4202 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 C24 positive control -0.0947 -0.0947 -12.82 -0.0972 -0.0988 -14.43 -19.2677 -0.9983 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D01 compound treatment 0.0011 0.00106 0.14 0.0068 0.00528 0.77 0.6469 0.8248 3027167 ChemDiv3_006755 COc1cc(ccc1O)C2N(Cc3ccccc3)C(=O)c4oc5ccccc5c(=O)c24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D02 compound treatment 0.0401 0.0401 5.43 0.0468 0.0452 6.61 8.5136 0.9952 1400123 ChemDiv3_006756 Cc1cccn2cc(nc12)c3cccc(NC(=O)c4ccccc4)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D03 compound treatment -0.001 -9.97E-4 -0.14 0.0058 0.00425 0.62 0.3433 0.5406 3027168 ChemDiv3_006757 CSc1nnc-2c(OC=Nc3ccc(Cl)cc32)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D04 compound treatment -0.0049 -0.00494 -0.67 0.0068 0.00527 0.77 0.0715 0.0702 3119792 ChemDiv3_006758 C=CCn1c(=S)sc2c(SCC(=O)N3CCc4ccccc34)ncnc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D05 compound treatment 1.0E-4 6.26E-5 0.01 0.0068 0.00527 0.77 0.5501 0.7149 3119793 ChemDiv3_006759 CCOC(=O)C1SC2(CC1(O)c3c(C)cc(C)nc3O2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D06 compound treatment -0.0029 -0.00294 -0.4 0.0018 2.67E-4 0.04 -0.2536 -0.6347 3027169 ChemDiv3_006760 Nc1ccc2[nH]c(nc2c1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D07 compound treatment 0.0021 0.00205 0.28 0.0058 0.00427 0.62 0.6373 0.9337 1726077 ChemDiv3_006761 COc1ccc(cc1)C2N3CC(C)(C)CN23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D08 compound treatment -0.0529 -0.0529 -7.16 -0.0422 -0.0438 -6.39 -9.584 -0.9984 3027219 ChemDiv3_006762 CCN1C=C/C(=C\c2cc[n+](CC)c3ccccc23)/c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D09 compound treatment 0.023 0.023 3.11 0.0238 0.0222 3.25 4.5004 0.9998 3027220 ChemDiv3_006763 c1ccc(cc1)c2nn3c(nnc3s2)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D10 compound treatment 0.0 2.63E-6 0.0 0.0148 0.0132 1.94 1.3689 0.7072 3027221 ChemDiv3_006764 CCc1ccc(NC(=O)Cn2c(=O)oc3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D11 compound treatment -9.0E-4 -9.37E-4 -0.13 0.0068 0.00527 0.77 0.4544 0.5826 3027222 ChemDiv3_006765 O=C(Cn1c(nc2ccccc12)c3ccccn3)NCCCn4ccnc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D12 compound treatment -0.019 -0.019 -2.57 -0.0012 -0.00273 -0.4 -2.1009 -0.8072 3027223 ChemDiv3_006766 C/C(=N\O)/C(=O)NCCc1c[nH]c2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D13 compound treatment 1.0E-4 6.26E-5 0.01 0.0048 0.00327 0.48 0.3435 0.7196 3027224 ChemDiv3_006767 O=c1[nH]c2ccc(cc2[nH]1)S(=O)(=O)NC3CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D14 compound treatment 1.0E-4 6.26E-5 0.01 0.0058 0.00428 0.62 0.4479 0.7166 3027225 ChemDiv3_006768 Clc1ccc(cc1)c2nnc(SC3CCOC3=O)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D15 compound treatment -0.0019 -0.00194 -0.26 0.0058 0.00424 0.62 0.2523 0.3752 1057023 ChemDiv3_006769 OC(=O)CCC1COc2ccccc2O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D16 compound treatment 0.0197 0.0197 2.67 0.0128 0.0112 1.64 3.048 0.9729 3119794 ChemDiv3_006770 O=C1C(=C/C(=N/S(=O)(=O)c2cccs2)/c3ccccc13)Sc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D17 compound treatment -0.0629 -0.0629 -8.51 -0.0532 -0.0548 -8.0 -11.6777 -0.9995 3027226 ChemDiv3_006771 Cc1cccc(OCCCn2c(=O)sc3ccccc23)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D18 compound treatment 0.0311 0.0311 4.21 0.0338 0.0322 4.71 6.3089 0.9984 3119928 ChemDiv3_006772 Clc1ccc(cc1)C2CC(=O)n3c(N2)nc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D19 compound treatment -9.0E-4 -9.35E-4 -0.13 0.0048 0.00327 0.48 0.248 0.5022 3027227 ChemDiv3_006773 OP(=O)(CN1CCCCCC1)C2Cc3ccccc3C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D20 compound treatment -0.001 -9.97E-4 -0.14 -2.0E-4 -0.00175 -0.26 -0.2766 -0.9552 3119929 ChemDiv3_006774 Cc1cc2-c3cccc(C)c3NC(c4ccsc4)n2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D21 compound treatment -0.0019 -0.00194 -0.26 0.0038 0.00227 0.33 0.0487 0.1154 1438487 ChemDiv3_006775 Cc1cccc(NC2CS(=O)(=O)CC2O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D22 compound treatment 0.0121 0.0121 1.64 0.0208 0.0192 2.81 3.147 0.9669 3027228 ChemDiv3_006776 CC1CCCCN1C(=O)CSc2nc(cc(n2)C(F)(F)F)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D23 mock treatment -9.0E-4 -9.37E-4 -0.13 0.0028 0.00127 0.19 0.0412 0.1834 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 D24 positive control -0.096 -0.096 -13.0 -0.0932 -0.0948 -13.84 -18.9789 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E01 compound treatment -0.0039 -0.00394 -0.53 8.0E-4 -7.33E-4 -0.11 -0.4527 -0.8326 3119930 ChemDiv3_006777 CNS(=O)(=O)c1ccc(C)c(c1)c2nnc3c4ccccc4c(C)nn23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E02 compound treatment -0.0029 -0.00294 -0.4 0.0028 0.00127 0.19 -0.1503 -0.3427 3027229 ChemDiv3_006778 OCN1C(=O)c2ccncc2C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E03 compound treatment 0.0011 0.00106 0.14 0.0048 0.00327 0.48 0.4392 0.8811 1238985 ChemDiv3_006779 CC1OP(=S)(OC1C)C(Nc2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E04 compound treatment 0.016 0.016 2.17 0.0218 0.0202 2.96 3.6237 0.9883 3027230 ChemDiv3_006780 COCC(=O)n1nc(nc1NCc2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E05 compound treatment 0.0391 0.0391 5.29 0.0418 0.0402 5.88 7.9013 0.9986 3119931 ChemDiv3_006781 COc1ccc(cc1)C2OC(=NN2C(=O)C)c3ccc(cc3)S(=O)(=O)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E06 compound treatment 0.011 0.011 1.49 0.0208 0.0192 2.81 3.0417 0.9558 3119932 ChemDiv3_006782 Cc1ccc(cc1)C(=O)c2oc3ccccc3c2NC(=O)C4COc5ccccc5O4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E07 compound treatment 0.0628 0.0628 8.5 0.0696 0.068 9.94 13.0421 0.997 3027231 ChemDiv3_006783 CCOC(=O)c1oc2cc(O)c(CC)cc2c(=O)c1c3ccc4OCCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E08 compound treatment 0.0577 0.0577 7.81 0.0656 0.064 9.36 12.1407 0.996 3119933 ChemDiv3_006784 CC(C)C(=O)Nc1c(oc2ccccc12)C(=O)c3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E09 compound treatment 0.009 0.009 1.22 0.0088 0.00728 1.06 1.6136 0.9977 3027232 ChemDiv3_006785 O=C(Oc1ccc2c(=O)c(coc2c1)c3ccccc3)N4CCOCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E10 compound treatment -0.0039 -0.00394 -0.53 0.0048 0.00327 0.48 -0.0394 -0.055 3119934 ChemDiv3_006786 COc1ccc(cc1c2nnc3c4ccccc4c(C)nn23)S(=O)(=O)NCCN5CCOCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E11 compound treatment -0.0029 -0.0029 -0.39 0.0068 0.00525 0.77 0.2647 0.3074 1785240 ChemDiv3_006787 OC(=O)Cc1c(c2ccccc2)c3cc(Cl)ccc3[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E12 compound treatment -9.0E-4 -9.37E-4 -0.13 0.0048 0.00327 0.48 0.2478 0.5017 3119935 ChemDiv3_006788 COC(=O)C1=NOC2C1C(=O)N(C2=O)c3ccc(OC)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E13 compound treatment 0.0021 0.00206 0.28 0.0038 0.00227 0.33 0.4316 0.9964 3027233 ChemDiv3_006789 Cc1cc(nc2snc(Br)c12)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E14 compound treatment -0.012 -0.012 -1.62 -2.0E-4 -0.00173 -0.25 -1.3275 -0.8076 3119936 ChemDiv3_006790 NC1=NC(c2ccncc2)n3c(N1)nc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E15 compound treatment 0.0041 0.00406 0.55 0.0068 0.00527 0.77 0.933 0.9864 3027234 ChemDiv3_006791 CC(C)COc1ccc(cc1)S(=O)(=O)n2cc(F)c(=O)[nH]c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E16 compound treatment 0.0281 0.0281 3.8 0.0108 0.00925 1.35 3.6455 0.903 3119937 ChemDiv3_006792 Oc1ccccc1C2Nc3ccccc3-c4nc5ccccc5n24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E17 compound treatment -9.0E-4 -9.37E-4 -0.13 0.0028 0.00127 0.19 0.0412 0.1834 3119938 ChemDiv3_006793 CN(C)c1nc(Oc2ccc(=O)n(C)n2)nc(n1)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E18 compound treatment -0.0049 -0.00494 -0.67 0.0048 0.00327 0.48 -0.1351 -0.1645 3027235 ChemDiv3_006794 CC1(CN2CC3(C)CN(C1)C2C4C(=O)Nc5ccccc45)C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E19 compound treatment -0.0029 -0.00294 -0.4 -2.0E-4 -0.00173 -0.25 -0.4602 -0.9763 3119939 ChemDiv3_006795 CC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E20 compound treatment 0.011 0.011 1.49 0.0158 0.0142 2.08 2.5252 0.9865 3119940 ChemDiv3_006796 CCCCc1nc2sc3c(NCC=C)ncnc3c2c4CCCCc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E21 compound treatment -0.0099 -0.00994 -1.35 -2.0E-4 -0.00174 -0.25 -1.1311 -0.8262 3027236 ChemDiv3_006797 COc1ccccc1Nc2nc(N)nc(CN3CCc4ccccc4C3)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E22 compound treatment 0.0 2.63E-6 0.0 0.006 0.00445 0.65 0.4597 0.7075 3119941 ChemDiv3_006798 O=C(Cn1cc(C(=O)c2ccco2)c3ccccc13)NCC4CCCO4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E23 mock treatment 1.0E-4 6.46E-5 0.01 0.0028 0.00127 0.19 0.1371 0.7397 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 E24 positive control -0.0967 -0.0967 -13.09 -0.0942 -0.0958 -13.99 -19.1492 -0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F01 compound treatment -0.001 -9.97E-4 -0.14 0.0048 0.00328 0.48 0.2431 0.4886 3027237 ChemDiv3_006799 CN(C)S(=O)(=O)c1ccc2c(c1)oc(=O)c3cc(ccc32)S(=O)(=O)N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F02 compound treatment 0.0588 0.0588 7.96 0.0656 0.064 9.36 12.246 0.9968 3119942 ChemDiv3_006800 Cc1ccn2cc(nc2c1)c3cccc(NS(=O)(=O)c4cc(C)c(C)cc4C)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F03 compound treatment -0.002 -0.002 -0.27 0.008 0.00645 0.94 0.4749 0.4846 3119943 ChemDiv3_006801 On1c(nc2CCCCc21)C(=O)c3ccc(Oc4ccccc4)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F04 compound treatment -0.023 -0.023 -3.11 -0.014 -0.0156 -2.27 -3.8083 -0.988 3027238 ChemDiv3_006802 NC(=O)CSc1ncnc2n(CC=C)c(=S)sc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F05 compound treatment 1.0E-4 6.26E-5 0.01 -0.0022 -0.00373 -0.55 -0.3797 -0.696 2117441 ChemDiv3_006803 OC(=O)C1CCCN1Cc2c[nH]c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F06 compound treatment 0.0011 0.00106 0.14 0.0028 0.00127 0.19 0.2326 0.9922 3027239 ChemDiv3_006804 Nc1ncnc2n(CCOc3ccccc3)cnc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F07 compound treatment -0.004 -0.004 -0.54 -0.0022 -0.00376 -0.55 -0.7714 -1.0 3119944 ChemDiv3_006805 O=C(OCc1ccccc1)C2=NNC3C2C(=O)N(C3=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F08 compound treatment -0.013 -0.013 -1.76 -0.0042 -0.00573 -0.84 -1.8365 -0.9424 3027240 ChemDiv3_006806 CCN(CC)CCNc1nc(C)cc(C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F09 compound treatment -0.007 -0.007 -0.95 0.0168 0.0152 2.23 0.9054 0.374 1107523 ChemDiv3_006807 C(Oc1ccccc1)c2nn3c(nnc3s2)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F10 compound treatment -0.0199 -0.0199 -2.69 0.0048 0.00325 0.47 -1.5692 -0.5737 3119945 ChemDiv3_006808 CC(C)COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)NCC3(CC3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F11 compound treatment 0.023 0.023 3.11 0.0248 0.0232 3.4 4.6037 0.9991 3027241 ChemDiv3_006809 COc1cccc(c1)c2nn3c(Cc4ccccc4)nnc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F12 compound treatment -0.005 -0.00499 -0.68 -0.0042 -0.00574 -0.84 -1.0708 -0.9942 3027242 ChemDiv3_006810 O=C(NCCc1c[nH]c2ccccc12)c3ccccn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F13 compound treatment 0.0 2.63E-6 0.0 8.0E-4 -7.53E-4 -0.11 -0.0776 -0.7048 3119946 ChemDiv3_006811 CC(C)C1Cc2[nH]c(=O)c(cc2CO1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F14 compound treatment -0.0039 -0.00394 -0.53 0.0018 2.67E-4 0.04 -0.3493 -0.6536 3027243 ChemDiv3_006812 COc1ccc(cc1)c2nnc(SC3CCOC3=O)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F15 compound treatment -0.0029 -0.00294 -0.4 0.0018 2.67E-4 0.04 -0.2536 -0.6347 3119947 ChemDiv3_006813 OC(=O)CCC1CCC(=O)N1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F16 compound treatment 0.0011 0.00106 0.14 -0.0012 -0.00273 -0.4 -0.1807 -0.4256 3119948 ChemDiv3_006814 OC(=O)c1ccc(cc1)S(=O)(=O)Nc2ccc3oc4CCCC(=O)c4c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F17 compound treatment -0.0479 -0.0479 -6.48 -0.0232 -0.0248 -3.62 -7.1424 -0.962 3027244 ChemDiv3_006815 Clc1ccccc1OCCCn2c(=O)sc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F18 compound treatment -0.001 -9.97E-4 -0.14 0.0058 0.00425 0.62 0.3433 0.5406 3119949 ChemDiv3_006816 COC(=O)C1=NNC(C1c2ccc(OC)cc2)C(=O)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F19 compound treatment 1.0E-4 6.26E-5 0.01 0.0028 0.00127 0.19 0.1369 0.7387 3027245 ChemDiv3_006817 OC(c1ccco1)P(=O)(O)C2Cc3ccccc3C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F20 compound treatment 0.007 0.007 0.95 0.0278 0.0262 3.83 3.382 0.8561 3119950 ChemDiv3_006818 CC(NC(=O)Cn1cc(C(=O)C2CCCCC2)c3ccccc13)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F21 compound treatment -0.0029 -0.00294 -0.4 0.0018 2.67E-4 0.04 -0.2536 -0.6347 1147731 ChemDiv3_006819 COc1ccc(cc1)N2C(=S)SC3CS(=O)(=O)CC32C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F22 compound treatment 0.001 0.001 0.14 0.0078 0.00625 0.91 0.7414 0.8034 3119951 ChemDiv3_006820 FC(F)(F)c1nc(SCC(=O)N2CCCC2)nc-3c1CCc4ccccc43 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F23 mock treatment 1.0E-4 6.46E-5 0.01 8.0E-4 -7.36E-4 -0.11 -0.0699 -0.6475 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 F24 positive control -0.0967 -0.0967 -13.09 -0.0932 -0.0948 -13.84 -19.0459 -0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G01 compound treatment 1.0E-4 6.26E-5 0.01 -0.0012 -0.00275 -0.4 -0.2784 -0.6921 3119952 ChemDiv3_006821 Cc1ccc(cc1c2nnc3c4ccccc4c(C)nn23)S(=O)(=O)NC5CCCCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G02 compound treatment 0.0051 0.0051 0.69 0.0138 0.0122 1.79 1.7537 0.9143 1307285 ChemDiv3_006822 C1C2N(N=C1c3ccco3)C(Oc4ccccc24)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G03 compound treatment 1.0E-4 6.26E-5 0.01 8.0E-4 -7.38E-4 -0.11 -0.0703 -0.6495 3120089 ChemDiv3_006823 CCOP(=S)(OCC)C1(CCCCC1)Nc2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G04 compound treatment 0.0161 0.0161 2.18 0.0088 0.00727 1.06 2.2922 0.9453 3027246 ChemDiv3_006824 CCC(=O)n1nc(nc1NCc2ccco2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G05 compound treatment -9.0E-4 -9.37E-4 -0.13 0.0058 0.00427 0.62 0.3511 0.5519 3120090 ChemDiv3_006825 O=S(=O)(N1CCN(CCC#N)CC1)c2ccc(C#N)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G06 compound treatment 0.0221 0.0221 2.99 0.0258 0.0242 3.54 4.6209 0.9965 1874090 ChemDiv3_006826 Cc1ccc(cc1)C(=O)c2oc3ccccc3c2NC(=O)c4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G07 compound treatment -0.007 -0.00699 -0.95 -0.0062 -0.00773 -1.13 -1.4678 -0.9961 3120091 ChemDiv3_006827 COc1ccc(cc1OC)c2c(C)[nH]nc2c3ccc(O)cc3O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G08 compound treatment -0.006 -0.006 -0.81 -0.0042 -0.00573 -0.84 -1.1664 -0.9999 3120092 ChemDiv3_006828 CCC(=O)Nc1ccc2n3CCN(Cc4ccccc4)Cc3nc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G09 compound treatment 0.0271 0.0271 3.67 0.0328 0.0312 4.57 5.8227 0.9941 3027247 ChemDiv3_006829 COc1cccc(Oc2c(oc3cc(OC)ccc3c2=O)C(F)(F)F)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G10 compound treatment -0.0069 -0.00694 -0.94 0.0018 2.67E-4 0.04 -0.6365 -0.6772 3120093 ChemDiv3_006830 COc1cccc(c1)C2N(CCCN3CCOCC3)C(=O)c4oc5ccccc5c(=O)c24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G11 compound treatment 0.0141 0.0141 1.91 0.0248 0.0232 3.4 3.7517 0.9629 3027248 ChemDiv3_006831 Clc1cccc(NC(=O)C2=CC(=O)N3CCCN=C3S2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G12 compound treatment 0.0061 0.0061 0.83 -0.0032 -0.00475 -0.69 0.0931 0.0863 1212660 ChemDiv3_006832 COc1cccc(C2Nc3cccc4cccc(N2)c34)c1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G13 compound treatment 0.0101 0.0101 1.37 0.0098 0.00825 1.2 1.8191 0.998 1600675 ChemDiv3_006833 CCCc1noc2NC(=C(C#N)C(c12)c3cc(Br)ccc3F)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G14 compound treatment -0.0029 -0.00294 -0.4 -0.0012 -0.00273 -0.4 -0.5636 -1.0 3027249 ChemDiv3_006834 O=C(CC1OCCN(Cc2ccccc2)C1=O)Nc3ccc4OCCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G15 compound treatment -0.044 -0.044 -5.96 -0.0182 -0.0198 -2.89 -6.2525 -0.9447 3120094 ChemDiv3_006835 CN(Cc1nc(no1)c2ccc(Cl)cc2)S(=O)(=O)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G16 compound treatment 0.0968 0.0968 13.1 0.0696 0.068 9.94 16.2968 0.9907 3027250 ChemDiv3_006836 N1C(/C=C/c2ccccc2)n3c(nc4ccccc34)-c5ccccc15 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G17 compound treatment 1.0E-4 6.26E-5 0.01 8.0E-4 -7.33E-4 -0.11 -0.0697 -0.6491 3120095 ChemDiv3_006837 CCOc1ccc(Oc2cc(C)nc(SC)n2)nn1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G18 compound treatment 1.0E-4 6.26E-5 0.01 8.0E-4 -7.33E-4 -0.11 -0.0697 -0.6491 3120096 ChemDiv3_006838 Cc1ccc(cc1)S(=O)(=O)CC2CSc3ncnc4ncn2c34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G19 compound treatment 0.022 0.022 2.98 0.0248 0.0232 3.4 4.508 0.9979 3027251 ChemDiv3_006839 Cc1ccc(c(C)c1)S(=O)(=O)N(C(=O)C2CCCCC2)c3ccc4oc(=O)sc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G20 compound treatment -0.022 -0.022 -2.98 -0.0082 -0.00973 -1.42 -3.1113 -0.9428 1136208 ChemDiv3_006840 COc1cc2CCNC3Cc4ccc(O)cc4-c(c1OC)c32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G21 compound treatment -9.0E-4 -9.37E-4 -0.13 0.0028 0.00127 0.19 0.0412 0.1834 3027309 ChemDiv3_006841 Cc1ccnc(Nc2nc3ccccc3o2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G22 compound treatment 0.0657 0.0657 8.89 0.0746 0.073 10.67 13.8363 0.9959 3027310 ChemDiv3_006842 Clc1ccccc1OCCn2cc(C(=O)c3ccco3)c4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G23 mock treatment -9.0E-4 -9.37E-4 -0.13 0.0038 0.00227 0.33 0.1445 0.4073 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 G24 positive control -0.099 -0.099 -13.4 -0.0942 -0.0958 -13.99 -19.3694 -0.9998 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H01 compound treatment -0.01 -0.00999 -1.35 -0.0042 -0.00573 -0.84 -1.5484 -0.9735 1707309 ChemDiv3_006843 COc1ccc(CN(C)CCc2ccccn2)c(OC)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H02 compound treatment 0.0211 0.0211 2.86 0.0368 0.0352 5.15 5.6616 0.9613 3027311 ChemDiv3_006844 CC(C)(C)c1cc2nc(cc(N)n2n1)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H03 compound treatment 1.0E-4 6.26E-5 0.01 -0.0012 -0.00273 -0.4 -0.2764 -0.6919 3027312 ChemDiv3_006845 COc1ccc(OCC(=O)c2c(O)c3ccccc3oc2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H04 compound treatment -0.0019 -0.00194 -0.26 -2.0E-4 -0.00174 -0.25 -0.3653 -0.9999 1225575 ChemDiv3_006846 NS(=O)(=O)c1ccc(CCNC2=CC(=O)OC32CCCCC3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H05 compound treatment -0.0209 -0.0209 -2.83 -0.0142 -0.0158 -2.3 -3.628 -0.9948 3027313 ChemDiv3_006847 COc1ccc(Nc2nc(nc3ccccc23)N4CCN(C)CC4)c(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H06 compound treatment 1.0E-4 6.26E-5 0.01 -0.0012 -0.00273 -0.4 -0.2764 -0.6919 3120097 ChemDiv3_006848 Nc1ncnc2n(Cc3ccccc3)c(SCC(=O)O)nc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H07 compound treatment -0.0019 -0.00194 -0.26 0.0038 0.00227 0.33 0.0487 0.1154 3027314 ChemDiv3_006849 CCc1c(O)nc(SCC(=O)N2CCc3ccccc23)n(c4ccc(F)cc4)c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H08 compound treatment -0.0029 -0.0029 -0.39 0.0028 0.00125 0.18 -0.1485 -0.3434 1407492 ChemDiv3_006850 COc1cccc(Nc2nc(=O)[nH]nc2C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H09 compound treatment 0.006 0.006 0.81 0.0188 0.0172 2.52 2.3565 0.89 3027315 ChemDiv3_006851 C1Oc2ccc(cc2O1)c3nn4c(nnc4s3)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H10 compound treatment 1.0E-4 6.46E-5 0.01 0.0078 0.00627 0.92 0.6537 0.7138 3120098 ChemDiv3_006852 OC(=O)CCNC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H11 compound treatment -9.0E-4 -9.37E-4 -0.13 0.0058 0.00424 0.62 0.348 0.5507 3120099 ChemDiv3_006853 COc1ccc(Cc2nn3c(Cc4ccccc4)nnc3s2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H12 compound treatment -0.0259 -0.0259 -3.51 -0.0152 -0.0168 -2.45 -4.2099 -0.9846 3027316 ChemDiv3_006854 CCCn1nnnc1NCc2ccc(F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H13 compound treatment -0.023 -0.023 -3.11 -0.0012 -0.00273 -0.4 -2.4838 -0.7913 3120100 ChemDiv3_006855 Clc1ccc(COc2ccc3OC(=O)CCc3c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H14 compound treatment 0.0051 0.00506 0.69 0.0248 0.0232 3.4 2.8864 0.833 3027317 ChemDiv3_006856 O=C1NN=C(CC1c2cn(CCC#N)c3ccccc23)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H15 compound treatment 0.0091 0.00905 1.23 0.0098 0.00828 1.21 1.7217 1.0 3120101 ChemDiv3_006857 O=C(Cn1c(=O)n2ncnc2c3c4CCCCc4sc13)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H16 compound treatment -0.004 -0.004 -0.54 -0.0022 -0.00375 -0.55 -0.7704 -1.0 3120102 ChemDiv3_006858 CN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc4ccc(O)c(c4)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H17 compound treatment -0.049 -0.049 -6.63 -0.0232 -0.0248 -3.62 -7.2477 -0.9593 3027318 ChemDiv3_006859 CC(C)(C)c1ccc(OCCCn2c(=O)sc3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H18 compound treatment -0.019 -0.019 -2.57 0.0108 0.00925 1.35 -0.8632 -0.2971 3120103 ChemDiv3_006860 Cc1cc2-c3ccccc3NC(c4cccs4)n2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H19 compound treatment -9.0E-4 -9.37E-4 -0.13 0.0048 0.00327 0.48 0.2478 0.5017 3027319 ChemDiv3_006861 FC(F)(F)c1cccc(NC(=O)C2CCCNC2=O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H20 compound treatment 0.007 0.007 0.95 0.0038 0.00228 0.33 0.9056 0.9014 3120104 ChemDiv3_006862 OC(=O)Cn1cc(C(=O)C2CC2)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H21 compound treatment 0.037 0.037 5.01 0.0428 0.0412 6.03 7.8035 0.9958 3120105 ChemDiv3_006863 CN(C)c1cccc(c1)N2C3CS(=O)(=O)CC3SC2=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H22 compound treatment -0.002 -0.002 -0.27 8.0E-4 -7.53E-4 -0.11 -0.269 -0.9215 3027320 ChemDiv3_006864 FC(F)(F)c1cc(nc(SCCC(=O)N2CCCCC2)n1)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H23 mock treatment -9.0E-4 -9.35E-4 -0.13 0.0048 0.00327 0.48 0.248 0.5022 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 H24 positive control -0.0977 -0.0977 -13.23 -0.0942 -0.0958 -13.99 -19.2449 -0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I01 compound treatment -0.0049 -0.00494 -0.67 -0.0032 -0.00476 -0.7 -0.9647 -0.9998 3120106 ChemDiv3_006865 Cc1ccc(cc1c2nnc3c4ccccc4c(C)nn23)S(=O)(=O)N5CCCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I02 compound treatment 0.005 0.005 0.68 0.0118 0.0102 1.5 1.5375 0.9357 3027321 ChemDiv3_006866 CC1CCC2(CC1)Oc3ccccc3C4CC(=NN42)c5ccco5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I03 compound treatment 0.0011 0.00106 0.14 0.0028 0.00127 0.19 0.2326 0.9922 3120107 ChemDiv3_006867 CCOP(=S)(OCC)C(O)c1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I04 compound treatment 0.001 0.001 0.14 0.0028 0.00127 0.19 0.2269 0.9884 3120108 ChemDiv3_006868 O=C(c1ccccc1)n2nc(nc2NCc3ccco3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I05 compound treatment -0.0099 -0.00994 -1.35 -0.0032 -0.00473 -0.69 -1.4403 -0.9522 3027322 ChemDiv3_006869 Oc1nc(nc2n(Cc3ccccc3)nnc12)C(=O)NCc4cccc(Cl)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I06 compound treatment -0.0189 -0.0189 -2.56 -0.0072 -0.00875 -1.28 -2.7133 -0.9487 3120109 ChemDiv3_006870 O=C(Nc1c(oc2ccccc12)C(=O)c3ccccc3)c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I07 compound treatment -0.002 -0.002 -0.27 0.0018 2.77E-4 0.04 -0.1626 -0.5947 3120110 ChemDiv3_006871 CCc1cc2c(=O)c(coc2c(CN3CCCC(C)C3)c1O)c4nc5ccccc5[nH]4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I08 compound treatment -0.0059 -0.0059 -0.8 8.0E-4 -7.53E-4 -0.11 -0.6423 -0.797 3027323 ChemDiv3_006872 O=C(Nc1ccc2n3CCN(Cc4ccccc4)Cc3nc2c1)C5CCCCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I09 compound treatment 0.008 0.00805 1.09 0.0048 0.00327 0.48 1.1084 0.9314 3120111 ChemDiv3_006873 COc1ccc(Oc2coc3cc(OC(=O)N4CCOCC4)ccc3c2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I10 compound treatment 0.007 0.007 0.95 0.0078 0.00625 0.91 1.3157 0.9998 3120112 ChemDiv3_006874 COCCN1C(c2c(oc3ccccc3c2=O)C1=O)c4ccc(OC)c(OC)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I11 compound treatment -0.006 -0.006 -0.81 0.0028 0.00125 0.18 -0.4453 -0.5351 3027324 ChemDiv3_006875 OC(=O)CSc1nc(ccc1C#N)c2cccnc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I12 compound treatment 1.0E-4 6.26E-5 0.01 0.0058 0.00427 0.62 0.4468 0.7167 3027325 ChemDiv3_006876 CC(C)(C)OC(=O)N1C[C@H]2[C@H](NC(=O)c3nsc(Cl)c3Cl)[C@H]2C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I13 compound treatment 1.0E-4 6.26E-5 0.01 0.0038 0.00227 0.33 0.2402 0.725 3120113 ChemDiv3_006877 NC1=C(CC(=O)N1c2cccc(c2)C(F)(F)F)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I14 compound treatment 0.0031 0.00306 0.41 0.0028 0.00127 0.19 0.4241 0.9339 3120114 ChemDiv3_006878 Cc1cc(C)nc(Nc2n[nH]c(n2)c3ccccc3C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I15 compound treatment -0.0029 -0.00294 -0.4 0.0028 0.00127 0.19 -0.1503 -0.3427 3027326 ChemDiv3_006879 Cc1cc(Oc2ccc(=O)n(C)n2)nc(SCC(=O)N)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I16 compound treatment -0.0039 -0.00394 -0.53 0.0018 2.67E-4 0.04 -0.3493 -0.6536 3120115 ChemDiv3_006880 OC(=O)CCN1CN(CCC(=O)O)c2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I17 compound treatment 1.0E-4 6.26E-5 0.01 -0.0022 -0.00373 -0.55 -0.3797 -0.696 3027327 ChemDiv3_006881 CN(C)c1nc(OCCNS(=O)(=O)c2ccc(C)cc2)nc(n1)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I18 compound treatment 0.0011 0.00106 0.14 -2.0E-4 -0.00173 -0.25 -0.0773 -0.2656 1732213 ChemDiv3_006882 Cc1nc2sc3c(NC4CCCCC4)ncnc3c2c5CC(C)(C)OCc15 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I19 compound treatment 0.0311 0.0311 4.21 0.0388 0.0372 5.44 6.8255 0.992 3117823 ChemDiv3_006883 COc1ccc(cc1OC)S(=O)(=O)N(C(=O)C2CCCCC2)c3ccc4oc(=O)sc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I20 compound treatment -0.0039 -0.00394 -0.53 -0.0022 -0.00374 -0.55 -0.7636 -0.9999 1788191 ChemDiv3_006884 COc1cc2CCN(C3Cc4ccc(OC(=O)C)cc4-c(c1OC)c32)C(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I21 compound treatment 0.002 0.002 0.27 0.0058 0.00427 0.62 0.6325 0.9304 3117824 ChemDiv3_006885 CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSc4ccc(C)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I22 compound treatment -0.051 -0.051 -6.9 -0.0608 -0.0624 -9.11 -11.3238 -0.9906 3027328 ChemDiv3_006886 O=C(c1ccco1)c2cn(Cc3ccccc3)c4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I23 mock treatment 0.0021 0.00206 0.28 0.0038 0.00227 0.33 0.4316 0.9964 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 I24 positive control -0.0967 -0.0967 -13.09 -0.0962 -0.0978 -14.28 -19.3558 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J01 compound treatment 1.0E-4 6.26E-5 0.01 8.0E-4 -7.33E-4 -0.11 -0.0697 -0.6491 3117825 ChemDiv3_006887 CN(CCc1ccccn1)Cc2ccccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J02 compound treatment 0.003 0.003 0.41 0.0038 0.00225 0.33 0.5196 0.9944 3117826 ChemDiv3_006888 Cc1nnc2sc(nn12)c3ccc(NC(=O)COc4ccc(C)cc4)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J03 compound treatment 0.017 0.017 2.3 0.0238 0.0222 3.25 3.926 0.9857 3027329 ChemDiv3_006889 Nc1c(cc(C#N)c2nc3ccccc3n12)c4nc5ccccc5[nH]4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J04 compound treatment -0.011 -0.011 -1.49 8.0E-4 -7.53E-4 -0.11 -1.1305 -0.7573 3117827 ChemDiv3_006890 CCCN(CCC)S(=O)(=O)c1cccc(c1)c2cn3ccc(C)cc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J05 compound treatment 0.0021 0.00205 0.28 0.0068 0.00527 0.77 0.7406 0.9052 3027330 ChemDiv3_006891 COC(=O)c1n[nH]c2C(=O)N(C(=O)c12)c3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J06 compound treatment 0.0011 0.00106 0.14 0.0068 0.00527 0.77 0.6459 0.825 1190486 ChemDiv3_006892 Sc1nc2ccc(cc2o1)S(=O)(=O)Nc3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J07 compound treatment 0.013 0.013 1.76 0.0258 0.0242 3.54 3.7498 0.9479 3027331 ChemDiv3_006893 CCCCn1cc(C2CC(=O)N(C2=O)c3ccc(Br)cc3)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J08 compound treatment -0.0069 -0.0069 -0.93 -0.0142 -0.0158 -2.3 -2.2878 -0.9211 3117828 ChemDiv3_006894 CC1CN(CC(C)O1)S(=O)(=O)c2ccc3NC(=O)c4cccc2c34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J09 compound treatment 0.022 0.022 2.98 0.0268 0.0252 3.69 4.7146 0.9944 3117829 ChemDiv3_006895 COc1cc(cc(OC)c1OC)c2nn3c(nnc3s2)c4ccc(cc4)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J10 compound treatment -0.0079 -0.00794 -1.07 -0.0022 -0.00373 -0.55 -1.1455 -0.9506 3027332 ChemDiv3_006896 OC(=O)CCNC(=O)c1ccc(NC(=O)C(c2ccccc2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J11 compound treatment -0.004 -0.00399 -0.54 0.0028 0.00127 0.19 -0.2508 -0.4395 3117830 ChemDiv3_006897 Cc1nn(c(O)c1C2OC(=O)c3ccccc23)c4nc5ccccc5s4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J12 compound treatment 0.005 0.005 0.68 0.0168 0.0152 2.23 2.0541 0.8822 3117831 ChemDiv3_006898 CCOc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J13 compound treatment -9.0E-4 -9.37E-4 -0.13 0.0098 0.00827 1.21 0.7644 0.6294 3027333 ChemDiv3_006899 OC(=O)C1OC(=NC21CC2)c3cccc(Cl)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J14 compound treatment -0.041 -0.041 -5.55 -0.0252 -0.0268 -3.91 -6.6885 -0.9853 3117832 ChemDiv3_006900 COC(=O)C(CC(=O)c1ccc(Br)cc1)n2cncn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J15 compound treatment 0.0021 0.00206 0.28 0.0018 2.67E-4 0.04 0.225 0.7981 3027334 ChemDiv3_006901 CCC1CC(CSc2nnc[nH]2)OC1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J16 compound treatment 0.0011 0.0011 0.15 -0.0022 -0.00375 -0.55 -0.2822 -0.4966 3117833 ChemDiv3_006902 CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J17 compound treatment -0.0049 -0.0049 -0.66 8.0E-4 -7.33E-4 -0.11 -0.5445 -0.8108 3027335 ChemDiv3_006903 Cc1ccc(cc1)S(=O)(=O)n2c(=O)sc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J18 compound treatment 0.004 0.004 0.54 0.0018 2.47E-4 0.04 0.4087 0.7525 3117834 ChemDiv3_006904 Cc1cc2-c3ccccc3NC(c4cccnc4)n2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J19 compound treatment 0.004 0.00405 0.55 0.0028 0.00127 0.19 0.5188 0.8961 3027336 ChemDiv3_006905 FC(F)(F)c1ccccc1NC(=O)C2CCCNC2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J20 compound treatment 0.0031 0.00306 0.41 8.0E-4 -7.33E-4 -0.11 0.2174 0.5077 3117835 ChemDiv3_006906 CC(C)NC(=O)Cn1cc(C(=O)C(C)(C)C)c2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J21 compound treatment 0.0051 0.0051 0.69 0.0138 0.0122 1.79 1.7537 0.9143 3027337 ChemDiv3_006907 FC(F)(F)c1ccccc1Nc2nc(cs2)c3cccnc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J22 compound treatment 0.018 0.018 2.44 0.0238 0.0222 3.25 4.0218 0.9899 3117836 ChemDiv3_006908 FC(F)(F)c1cc(nc(SCCC(=O)N2CCCc3ccccc23)n1)c4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J23 mock treatment 0.0021 0.00206 0.28 0.0038 0.00227 0.33 0.4316 0.9964 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 J24 positive control -0.0977 -0.0977 -13.23 -0.0952 -0.0968 -14.14 -19.3483 -0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K01 compound treatment 0.0 2.63E-6 0.0 0.0058 0.00425 0.62 0.439 0.7075 3117837 ChemDiv3_006909 CN(C1CCCCC1)S(=O)(=O)c2ccc(C)c(c2)c3nnc4c5ccccc5c(C)nn34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K02 compound treatment 0.0011 0.00106 0.14 0.0018 2.67E-4 0.04 0.1293 0.8675 3027338 ChemDiv3_006910 Cc1ccc(cc1)N2C(=O)C3SC(=C(C#N)C(C3C2=O)c4ccco4)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K03 compound treatment 0.0021 0.00206 0.28 0.0038 0.00227 0.33 0.4316 0.9964 3117838 ChemDiv3_006911 CCOc1ccc(cc1)C(Nc2ccccc2)P3(=S)OCCCO3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K04 compound treatment -0.0249 -0.0249 -3.37 -0.0022 -0.00375 -0.55 -2.7711 -0.8115 3027339 ChemDiv3_006912 CC(C)C(=O)n1nc(nc1NCc2ccccc2)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K05 compound treatment 1.0E-4 6.26E-5 0.01 0.0048 0.00327 0.48 0.3435 0.7196 3117839 ChemDiv3_006913 Cc1ccc(CNC(=O)c2nc(O)c3nnn(Cc4ccco4)c3n2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K06 compound treatment 0.045 0.045 6.09 0.0408 0.0392 5.73 8.3627 0.9995 3027340 ChemDiv3_006914 CC(C)C(=O)Nc1c(oc2ccccc12)C(=O)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K07 compound treatment 0.02 0.02 2.71 0.039 0.0374 5.47 5.7836 0.9474 3117840 ChemDiv3_006915 Nc1oc2c(CN3CCCCCC3)c(O)ccc2c(=O)c1c4nc5ccccc5s4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K08 compound treatment -0.0029 -0.00294 -0.4 0.0088 0.00727 1.06 0.4696 0.4142 3117841 ChemDiv3_006916 CS(=O)(=O)Nc1ccc2n3CCN(Cc4ccccc4)Cc3nc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K09 compound treatment 0.0011 0.00106 0.14 0.0098 0.00827 1.21 0.9558 0.7858 3027341 ChemDiv3_006917 COc1cccc(Oc2coc3cc(OC(=O)N(C)C)ccc3c2=O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K10 compound treatment 0.003 0.003 0.41 0.0068 0.00528 0.77 0.8326 0.9553 3117842 ChemDiv3_006918 Cc1nc(sc1C(=O)OCC=C)N2C(c3c(oc4ccc(F)cc4c3=O)C2=O)c5ccc(O)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K11 compound treatment -0.0239 -0.0239 -3.24 -0.0032 -0.00475 -0.69 -2.7787 -0.8398 1615206 ChemDiv3_006919 N#Cc1ccc(nc1SCCN2CCCCC2)C3(CC4CC5CC(C4)C3)C5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K12 compound treatment -0.026 -0.026 -3.52 -0.0082 -0.00976 -1.43 -3.4973 -0.9209 3117843 ChemDiv3_006920 CCN1CNC(=NC1)Nc2nc(C)c3cc(C)ccc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K13 compound treatment 0.012 0.012 1.62 0.0248 0.0232 3.4 3.5507 0.943 3027494 ChemDiv3_006921 CCOc1csc2nc(C)cc(C)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K14 compound treatment -0.0089 -0.0089 -1.2 -0.0012 -0.00275 -0.4 -1.1361 -0.8947 3117844 ChemDiv3_006922 CCc1ccc(cc1)C2C3=C(CCCC3=O)Nc4nn(c(O)c24)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K15 compound treatment -0.0349 -0.0349 -4.72 -0.0132 -0.0148 -2.16 -4.8648 -0.9368 3027495 ChemDiv3_006923 Cc1ccccc1OC2C(N(CCc3ccc(F)cc3)C2=O)c4ccc5OCOc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K16 compound treatment 0.001 0.001 0.14 0.0036 0.00205 0.3 0.3075 0.9361 3117845 ChemDiv3_006924 Cn1c2ccc(F)cc2c3nnc(NN)nc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K17 compound treatment -0.008 -0.00799 -1.08 -2.0E-4 -0.00175 -0.26 -0.9457 -0.8511 3117846 ChemDiv3_006925 Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)Nc3ccccc3C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K18 compound treatment 0.012 0.012 1.62 0.0158 0.0142 2.08 2.6209 0.9925 1216864 ChemDiv3_006926 CC(C)CNc1ncnc2c1sc3nc(C(C)C)c4COC(C)(C)Cc4c32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K19 compound treatment 0.022 0.022 2.98 0.0398 0.0382 5.59 6.0577 0.9566 3117847 ChemDiv3_006927 Cc1ccc(c(C)c1)S(=O)(=O)N(C(=O)Oc2ccccc2)c3ccc4oc(=O)sc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K20 compound treatment -0.0019 -0.0019 -0.26 0.0048 0.00325 0.47 0.1538 0.2851 3027496 ChemDiv3_006928 CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/O)C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K21 compound treatment 0.0071 0.0071 0.96 0.0278 0.0262 3.83 3.3916 0.8578 3117978 ChemDiv3_006929 CC1(C)CC(=O)C2=C(C1)NC(=NC2c3ccccc3)Nc4nc5ccccc5o4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K22 compound treatment -0.0159 -0.0159 -2.15 -0.0042 -0.00576 -0.84 -2.1172 -0.9161 3027497 ChemDiv3_006930 CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)CC)c3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K23 mock treatment 0.0011 0.00106 0.14 0.0038 0.00227 0.33 0.3359 0.9303 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 K24 positive control -0.098 -0.098 -13.27 -0.0942 -0.0958 -13.99 -19.2737 -0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L01 compound treatment -0.0039 -0.00394 -0.53 -2.0E-4 -0.00173 -0.25 -0.556 -0.9421 3117979 ChemDiv3_006931 CC(C)n1cc(cn1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L02 compound treatment -0.0029 -0.0029 -0.39 0.0048 0.00325 0.47 0.0581 0.0944 3117980 ChemDiv3_006932 COc1ccc(cc1)C2NC(=O)c3c4CCCc4sc3N2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L03 compound treatment 0.0 2.63E-6 0.0 0.0018 2.47E-4 0.04 0.0258 0.714 3027540 ChemDiv3_006933 CC(C)CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L04 compound treatment -0.002 -0.002 -0.27 0.0018 2.77E-4 0.04 -0.1626 -0.5947 3117981 ChemDiv3_006934 O=S(=O)(N1CCCCC1)c2cccc(c2)c3cn4ccccc4n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L05 compound treatment -0.0029 -0.00294 -0.4 0.0048 0.00327 0.48 0.0563 0.0907 3027541 ChemDiv3_006935 COC(=O)c1n[nH]c2C(=O)N(C3CCCCC3)C(=O)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L06 compound treatment -9.0E-4 -9.37E-4 -0.13 0.0028 0.00127 0.19 0.0412 0.1834 3117982 ChemDiv3_006936 Cn1c(=O)n(C)c2cc(ccc12)S(=O)(=O)NCCC(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L07 compound treatment -0.0019 -0.00194 -0.26 0.0038 0.00227 0.33 0.0487 0.1154 1330090 ChemDiv3_006937 COc1cc2CCN(CCC(=O)O)Cc2cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L08 compound treatment 1.0E-4 1.03E-4 0.01 0.0028 0.00125 0.18 0.1386 0.7588 3117983 ChemDiv3_006938 OC(=O)c1ccc2nc(sc2c1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L09 compound treatment 0.005 0.005 0.68 0.0208 0.0192 2.81 2.4674 0.853 3117984 ChemDiv3_006939 C(c1nnc2sc(Nc3ccccc3)nn12)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L10 compound treatment -0.0079 -0.00794 -1.07 0.0058 0.00427 0.62 -0.319 -0.2568 3027542 ChemDiv3_006940 O/N=C(/C(=O)NCC1CCNCC1)\c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L11 compound treatment -0.0359 -0.0359 -4.86 -0.0132 -0.0148 -2.16 -4.9605 -0.9331 3117985 ChemDiv3_006941 Cc1nonc1OCC2(CC3CC4CC(C3)C2)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L12 compound treatment 0.01 0.01 1.35 0.0078 0.00625 0.91 1.6029 0.9816 3117986 ChemDiv3_006942 COC(=O)c1ccccc1NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L13 compound treatment -0.001 -9.97E-4 -0.14 0.0068 0.00528 0.77 0.4497 0.5745 3027543 ChemDiv3_006943 Cc1ccccc1N2C(=O)c3ccccc3S2(=O)=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L14 compound treatment -0.023 -0.023 -3.11 -0.0162 -0.0178 -2.59 -4.0356 -0.9959 3117987 ChemDiv3_006944 OCCN1CCOC2(O)C1=C/C(=N\S(=O)(=O)c3ccccc3)/c4ccccc42 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L15 compound treatment -0.018 -0.018 -2.44 -0.0042 -0.00573 -0.84 -2.3151 -0.8986 3027544 ChemDiv3_006945 CC(C)CNCC1COc2ccccc2O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L16 compound treatment -0.006 -0.006 -0.81 0.0 -0.00155 -0.23 -0.7346 -0.8713 3117988 ChemDiv3_006946 OC(=O)C1CCCN1S(=O)(=O)c2ccc3NC(=O)c4cccc2c34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L17 compound treatment -0.0049 -0.00494 -0.67 -2.0E-4 -0.00174 -0.25 -0.6525 -0.9124 3027545 ChemDiv3_006947 OC(=O)c1ccc(NC(=O)CSC2c3ccccc3Oc4ccccc24)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L18 compound treatment 0.0 2.63E-6 0.0 0.0018 2.47E-4 0.04 0.0258 0.714 3117989 ChemDiv3_006948 COc1ccc(cc1)C2Nc3ccccc3-c4cc(C)nn24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L19 compound treatment -0.002 -0.002 -0.27 8.0E-4 -7.53E-4 -0.11 -0.269 -0.9215 3027546 ChemDiv3_006949 CC(=O)N1CCc2cc3nc(C)cc(C)c3cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L20 compound treatment 0.016 0.016 2.17 0.0188 0.0172 2.52 3.3137 0.9972 3117990 ChemDiv3_006950 COc1ccc(OCCn2cc(C(=O)C(C)(C)C)c3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L21 compound treatment -0.0139 -0.0139 -1.88 -0.0062 -0.00774 -1.13 -2.1303 -0.9704 3027547 ChemDiv3_006951 Cc1oc(cc1c2nn3c(nnc3s2)c4ccco4)c5ccc(Cl)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L22 compound treatment 0.0381 0.0381 5.16 0.0468 0.0452 6.61 8.3221 0.9925 3117991 ChemDiv3_006952 FC(F)(F)c1cc(nc(SCCC(=O)NCCc2ccccc2)n1)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L23 mock treatment -9.0E-4 -9.35E-4 -0.13 8.0E-4 -7.33E-4 -0.11 -0.1653 -0.9965 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 L24 positive control -0.098 -0.098 -13.27 -0.0932 -0.0948 -13.84 -19.1703 -0.9998 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M01 compound treatment 0.006 0.00605 0.82 0.0098 0.00828 1.21 1.4345 0.982 3027548 ChemDiv3_006953 CCCCN(C)S(=O)(=O)c1ccc(C)c(c1)c2nnc3c4ccccc4c(C)nn23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M02 compound treatment 0.0011 0.00106 0.14 0.0038 0.00227 0.33 0.3359 0.9303 3117992 ChemDiv3_006954 Cc1ccc2nc(oc2c1)c3cccc(n3)c4nc5ccc(C)cc5o4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M03 compound treatment -0.014 -0.014 -1.89 -0.0102 -0.0118 -1.72 -2.5542 -0.9988 3117993 ChemDiv3_006955 Cc1ccc(NC(=O)CC2(C(=O)c3ccccc3C2=O)c4ccc(Br)cc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M04 compound treatment -0.013 -0.013 -1.76 -0.0052 -0.00675 -0.99 -1.9419 -0.9626 3027549 ChemDiv3_006956 CC(=O)n1nc(nc1NCc2ccc(F)cc2)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M05 compound treatment 1.0E-4 6.26E-5 0.01 0.0028 0.00127 0.19 0.1369 0.7387 3117994 ChemDiv3_006957 Oc1nc(nc2n(Cc3ccc4OCOc4c3)nnc12)C(=O)Nc5ccccc5Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M06 compound treatment 0.017 0.017 2.3 0.0378 0.0362 5.3 5.3725 0.9304 3027550 ChemDiv3_006958 COc1ccc(cc1)C(=O)c2oc3ccccc3c2NC(=O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M07 compound treatment -0.0029 -0.0029 -0.39 0.0108 0.00925 1.35 0.678 0.4819 3117995 ChemDiv3_006959 CCOC(=O)c1oc2c(CN3CCN(C)CC3)c(O)ccc2c(=O)c1c4ccc(OC)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M08 compound treatment -0.011 -0.011 -1.49 -0.0022 -0.00374 -0.55 -1.4395 -0.9076 3027551 ChemDiv3_006960 Clc1ccc(NC(=O)CN2C(=O)COc3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M09 compound treatment -0.0039 -0.0039 -0.53 0.0168 0.0152 2.23 1.2022 0.5251 3117996 ChemDiv3_006961 CCOc1ccccc1Oc2c(C)oc3cc(O)ccc3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M10 compound treatment -0.0129 -0.0129 -1.75 -2.0E-4 -0.00175 -0.26 -1.4157 -0.8023 3117997 ChemDiv3_006962 Cc1ccc(nc1)N2C(c3c(oc4cc(C)c(C)cc4c3=O)C2=O)c5ccc(O)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M11 compound treatment -0.0459 -0.0459 -6.21 -0.0302 -0.0318 -4.64 -7.6741 -0.9896 1531927 ChemDiv3_006963 N#Cc1ccc(nc1SCc2ccccn2)C3(CC4CC5CC(C4)C3)C5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M12 compound treatment -0.026 -0.026 -3.52 -0.0102 -0.0118 -1.72 -3.7029 -0.9456 3117998 ChemDiv3_006964 CCCCN1CNC(=NC1)Nc2nc(C)c3ccccc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M13 compound treatment -0.011 -0.011 -1.49 -0.0082 -0.00975 -1.43 -2.0604 -0.9998 3027552 ChemDiv3_006965 CCC1CCc2[nH]c(=S)c(C#N)c(c2C1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M14 compound treatment -0.011 -0.011 -1.49 -0.0032 -0.00474 -0.69 -1.5428 -0.9395 3117999 ChemDiv3_006966 O=C(CN1C(=O)CSC1=O)Nc2ccccc2N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M15 compound treatment 0.0031 0.00306 0.41 0.0098 0.00827 1.21 1.1473 0.8984 3118000 ChemDiv3_006967 COc1ccc(OC2C(N(Cc3ccc(F)cc3)C2=O)c4ccc(OC)c(OC)c4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M16 compound treatment -0.009 -0.009 -1.22 -0.007 -0.00855 -1.25 -1.745 -0.9999 3027553 ChemDiv3_006968 CCn1c2ccc(F)cc2c3nnc(NN)nc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M17 compound treatment 0.0301 0.0301 4.08 0.0458 0.0442 6.46 7.453 0.9752 3118001 ChemDiv3_006969 Oc1ccc(NC(=O)C2(CCCC2)c3ccccc3)cc1c4nc5ccccc5o4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M18 compound treatment -0.016 -0.016 -2.17 -0.0062 -0.00776 -1.13 -2.3334 -0.9545 1296351 ChemDiv3_006970 CCN(CC)CCNc1ncnc2c1sc3nc(C(C)C)c4CCCCc4c32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M19 compound treatment 0.0251 0.0251 3.4 0.0368 0.0352 5.15 6.0445 0.9796 3118002 ChemDiv3_006971 COc1ccc(cc1OC)S(=O)(=O)N(C(=O)Oc2ccccc2)c3ccc4oc(=O)sc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M20 compound treatment -0.003 -0.003 -0.41 -0.002 -0.00355 -0.52 -0.654 -0.9926 3027554 ChemDiv3_006972 CN/C=C/1\C(=O)C(C)(C)Oc2ccc3ccc(=O)oc3c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M21 compound treatment 0.022 0.022 2.98 0.0208 0.0192 2.81 4.0947 0.9996 3118003 ChemDiv3_006973 COc1ccccc1C2C(=C3N=C(N)c4ccccc4N3C5=C2C(=O)CCC5)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M22 compound treatment 0.011 0.011 1.49 0.0098 0.00825 1.2 1.9053 0.9945 3027555 ChemDiv3_006974 Fc1cnc(nc1N2CCc3ccccc23)N4CCc5ccccc45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M23 mock treatment 0.0011 0.00106 0.14 -2.0E-4 -0.00173 -0.25 -0.0773 -0.2656 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 M24 positive control -0.099 -0.099 -13.4 -0.0982 -0.0998 -14.58 -19.7826 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N01 compound treatment -0.0069 -0.0069 -0.93 -0.0022 -0.00375 -0.55 -1.048 -0.9678 1879463 ChemDiv3_006975 CSc1nnc2nc3n(C)c4ccccc4c3nn12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N02 compound treatment 0.0151 0.0151 2.04 0.0158 0.0142 2.08 2.9176 1.0 3118004 ChemDiv3_006976 COc1ccc(cc1)c2nc(SC)c3COC(C)(C)Cc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N03 compound treatment -0.001 -9.97E-4 -0.14 -0.0012 -0.00275 -0.4 -0.3799 -0.8954 3027605 ChemDiv3_006977 OC(=O)C(Cc1ccccc1)NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N04 compound treatment -0.0059 -0.0059 -0.8 -0.0022 -0.00375 -0.55 -0.9523 -0.9832 3118005 ChemDiv3_006978 CCOc1cc(ccc1O)C2N(CCc3ccc(OC)cc3)C(=O)c4oc5ccc(F)cc5c(=O)c24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N05 compound treatment -0.0039 -0.00394 -0.53 0.0028 0.00127 0.19 -0.246 -0.436 3027606 ChemDiv3_006979 COC(=O)c1n[nH]c2C(=O)N(Cc3ccccc3)C(=O)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N06 compound treatment -0.0049 -0.00494 -0.67 0.0048 0.00327 0.48 -0.1351 -0.1645 3118006 ChemDiv3_006980 COc1ccc(cc1)N(C(=O)C(C)C)S(=O)(=O)c2cccc3cccnc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N07 compound treatment -0.011 -0.011 -1.49 0.0038 0.00227 0.33 -0.8185 -0.5367 1477484 ChemDiv3_006981 CNCc1cc2ccccc2o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N08 compound treatment -0.0349 -0.0349 -4.72 -0.0232 -0.0248 -3.62 -5.898 -0.9913 3118135 ChemDiv3_006982 COc1ccccc1C(CCNCc2ccccc2)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N09 compound treatment -0.005 -0.00495 -0.67 0.0038 0.00224 0.33 -0.2425 -0.3254 3027607 ChemDiv3_006983 C(Cc1ccccc1)c2nn3c(COc4ccccc4)nnc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N10 compound treatment -0.0019 -0.00194 -0.26 0.0018 2.67E-4 0.04 -0.1579 -0.5954 3118136 ChemDiv3_006984 O/N=C/c1ccc(cn1)C(=O)NCC2CCCO2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N11 compound treatment -0.0437 -0.0437 -5.92 -0.0292 -0.0308 -4.49 -7.3602 -0.9908 1579314 ChemDiv3_006985 COc1cccc(Nc2cc(C)c3ccccc3n2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N12 compound treatment -0.004 -0.004 -0.54 0.0038 0.00225 0.33 -0.1505 -0.2378 3118137 ChemDiv3_006986 CC(N1c2cccc3cccc(c23)S1(=O)=O)C(=O)NCC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N13 compound treatment 0.021 0.021 2.84 0.0268 0.0252 3.69 4.6189 0.9917 3118138 ChemDiv3_006987 COc1ccc(cc1)N2C(=O)c3ccccc3S2(=O)=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N14 compound treatment -0.0089 -0.00894 -1.21 -0.0082 -0.00973 -1.42 -1.8611 -0.9968 3027608 ChemDiv3_006988 Cc1oc2ccc(NS(=O)(=O)c3ccccc3)cc2c1C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N15 compound treatment -0.0079 -0.0079 -1.07 -2.0E-4 -0.00175 -0.26 -0.9371 -0.8524 3118139 ChemDiv3_006989 Cc1ccc2nc(O)c(cc2c1)c3noc(n3)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N16 compound treatment -0.0059 -0.00594 -0.8 -0.0012 -0.00273 -0.4 -0.8507 -0.9479 3118140 ChemDiv3_006990 CCC(NCC(O)Cn1c2ccccc2c3ccccc13)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N17 compound treatment 0.006 0.006 0.81 0.0188 0.0172 2.52 2.3565 0.89 3027609 ChemDiv3_006991 O=C1C(Oc2ccccc2)C(N1C3CCCC3)c4ccc5OCOc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N18 compound treatment -0.003 -0.003 -0.41 0.0028 0.00125 0.18 -0.1581 -0.3555 3118141 ChemDiv3_006992 Cc1cc2-c3cc(C)ccc3NC(c4cccnc4)n2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N19 compound treatment -0.014 -0.014 -1.89 -0.0102 -0.0118 -1.72 -2.5542 -0.9988 1141558 ChemDiv3_006993 C=CC1CN2CCC1CC2C(OC(=O)c3ccco3)c4ccnc5ccccc45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N20 compound treatment -0.0319 -0.0319 -4.32 -0.0182 -0.0198 -2.89 -5.0942 -0.9808 3027610 ChemDiv3_006994 Cc1ccccc1OCCCn2cc(C(=O)C(C)(C)C)c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N21 compound treatment -0.024 -0.024 -3.25 -0.0192 -0.0208 -3.03 -4.4413 -0.9994 3118142 ChemDiv3_006995 Clc1ccc2nc(NC3=NCN(CCN4CCOCC4)CN3)nc(c5ccccc5)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N22 compound treatment -0.008 -0.008 -1.08 -0.0062 -0.00775 -1.13 -1.5666 -0.9997 3118143 ChemDiv3_006996 FC(F)(F)c1cc(nc(SCCC(=O)NCc2ccncc2)n1)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N23 mock treatment -0.0019 -0.00194 -0.26 0.0018 2.67E-4 0.04 -0.1579 -0.5954 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 N24 positive control -0.099 -0.099 -13.4 -0.0902 -0.0918 -13.41 -18.9561 -1.0 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O01 compound treatment -0.0069 -0.00695 -0.94 -0.0052 -0.00673 -0.98 -1.3607 -0.9997 3027611 ChemDiv3_006997 COc1ccc(cc1S(=O)(=O)NC(C)(C)C)c2nnc3c4ccccc4c(C)nn23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O02 compound treatment -0.0109 -0.0109 -1.48 -0.0072 -0.00873 -1.28 -1.9454 -0.9974 3118144 ChemDiv3_006998 C(c1ccc2[nH]cnc2c1)c3ccc4[nH]cnc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O03 compound treatment -0.014 -0.014 -1.89 -0.0102 -0.0118 -1.72 -2.5542 -0.9988 3027612 ChemDiv3_006999 NC(=N)NC(=N)Nc1ccccc1Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O04 compound treatment 0.018 0.018 2.44 0.0248 0.0232 3.4 4.1251 0.9867 3118145 ChemDiv3_007000 COc1ccc(CC(=O)n2nc(nc2NCc3ccco3)c4ccc(Cl)cc4)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O05 compound treatment -0.0049 -0.00494 -0.67 -0.0022 -0.00373 -0.55 -0.8583 -0.9949 3027613 ChemDiv3_007001 CCc1nnc(Cn2nnc3c(O)nc(nc23)C(=O)Nc4ccc(C)cc4)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O06 compound treatment -0.005 -0.005 -0.68 0.0098 0.00828 1.21 0.3768 0.2719 3118146 ChemDiv3_007002 Clc1ccc(cc1)C(=O)Nc2c(oc3ccccc23)C(=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O07 compound treatment -0.019 -0.019 -2.57 -0.0122 -0.0138 -2.01 -3.2394 -0.9926 3118147 ChemDiv3_007003 COc1ccc(cc1)c2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O08 compound treatment 0.054 0.054 7.31 -0.0062 -0.00773 -1.13 4.3705 0.5908 3027614 ChemDiv3_007004 Cc1nn2c(nnc2c3ccccc13)c4ccc(NC(=O)c5ccccc5Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O09 compound treatment -0.034 -0.034 -4.6 -0.0212 -0.0228 -3.32 -5.6052 -0.9873 3118148 ChemDiv3_007005 Cc1ccc(OCC(O)Cn2c(=N)n(CC=C)c3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O10 compound treatment -0.033 -0.033 -4.47 -0.0132 -0.0148 -2.16 -4.6829 -0.9441 3027615 ChemDiv3_007006 Cc1ccc(Cn2cc(CO)c3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O11 compound treatment -0.0079 -0.00794 -1.07 -0.0012 -0.00273 -0.4 -1.0422 -0.9091 1633269 ChemDiv3_007007 CC(C)(C)C(=O)CSc1nc2C3CCN(CC3)c2cc1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O12 compound treatment -0.0019 -0.00194 -0.26 0.0028 0.00127 0.19 -0.0546 -0.17 3027616 ChemDiv3_007008 CCCCN1CNC(=NC1)Nc2nc3ccccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O13 compound treatment -0.0069 -0.00694 -0.94 -2.0E-4 -0.00173 -0.25 -0.8431 -0.8668 3118149 ChemDiv3_007009 Cc1[nH]nc2OC(=C(C#N)C3(CCN(CC3)C(=O)c4ccccc4)c12)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O14 compound treatment -0.001 -9.97E-4 -0.14 0.0088 0.00725 1.06 0.6532 0.612 3027617 ChemDiv3_007010 CCN1C(c2ccccc2)n3c(nc4ccccc34)-c5ccccc15 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O15 compound treatment 0.006 0.006 0.81 0.0078 0.00625 0.91 1.22 0.9983 3118150 ChemDiv3_007011 COC(=O)c1ccc(cc1)C2C(Oc3ccc(OC)cc3)C(=O)N2Cc4ccc(F)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O16 compound treatment -0.014 -0.014 -1.89 -0.0092 -0.0108 -1.57 -2.4509 -0.9957 3027618 ChemDiv3_007012 FC(F)(F)c1cccc2c3nc4ccccc4nc3[nH]c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O17 compound treatment -0.012 -0.012 -1.62 -0.007 -0.00855 -1.25 -2.0321 -0.9916 3118151 ChemDiv3_007013 COC(=O)C1=NN(C2C1C(=O)N(C2=O)c3ccccc3OC)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O18 compound treatment 0.0101 0.0101 1.37 0.0168 0.0152 2.23 2.5423 0.9726 1305651 ChemDiv3_007014 CC(C)c1nc2sc3c(NCC4CCCO4)ncnc3c2c5CCCCc15 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O19 compound treatment 0.013 0.013 1.76 0.0218 0.0202 2.96 3.3365 0.9692 3027619 ChemDiv3_007015 CC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O20 compound treatment -9.0E-4 -8.97E-4 -0.12 0.0078 0.00625 0.91 0.5595 0.6076 1486140 ChemDiv3_007016 CC1=C(Cc2cc3ccc(=O)oc3cc2O)CC(C)(C)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O21 compound treatment -0.013 -0.013 -1.76 -0.0152 -0.0168 -2.45 -2.975 -0.9869 3118152 ChemDiv3_007017 CC1(C)CC(=O)C2=C(C1)N3C(=C(C#N)C2c4cccnc4)N=C(N)c5ccccc35 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O22 compound treatment 0.033 0.033 4.47 0.0198 0.0182 2.67 5.0444 0.9696 3027672 ChemDiv3_007018 OC(=O)Cn1c2ccc(Br)cc2c3nc4ccccc4nc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O23 mock treatment -0.0029 -0.00294 -0.4 -0.0232 -0.0248 -3.62 -2.8386 -0.7802 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 O24 positive control -0.103 -0.103 -13.94 -0.0942 -0.0958 -13.99 -19.7523 -1.0 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P01 compound treatment -0.019 -0.019 -2.57 -0.0072 -0.00875 -1.28 -2.7229 -0.948 3118153 ChemDiv3_007019 C(Sc1nnc-2c(OC=Nc3ccccc32)n1)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P02 compound treatment -0.0059 -0.00594 -0.8 -0.0032 -0.00474 -0.69 -1.0584 -0.9973 3027673 ChemDiv3_007020 Cc1cc(C)nc(SCc2cnc(C)nc2N)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P03 compound treatment 0.048 0.048 6.5 0.064 0.0624 9.12 11.0468 0.9862 3118154 ChemDiv3_007021 Cc1cc(C)c(C(=O)/C=C(\N2CCCC2)/C(F)(F)F)c(=O)[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P04 compound treatment -0.0069 -0.00694 -0.94 -0.0062 -0.00773 -1.13 -1.463 -0.9958 1726419 ChemDiv3_007022 Cc1[nH]c2ccc(cc2c1CC(=O)O)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P05 compound treatment 0.02 0.02 2.71 0.0228 0.0212 3.1 4.1099 0.9977 3118155 ChemDiv3_007023 COc1ccc(cc1)C2N(OC(=O)N2c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P06 compound treatment -0.081 -0.081 -10.97 -0.0722 -0.0738 -10.78 -15.3734 -1.0 3027674 ChemDiv3_007024 CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2C)/Sc4cc(OC)ccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P07 compound treatment -0.009 -0.00899 -1.22 -0.0062 -0.00776 -1.13 -1.6624 -0.9994 3118156 ChemDiv3_007025 COc1ccc(cc1OC)c2onc3ccc4c5ccccc5oc4c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P08 compound treatment -0.0529 -0.0529 -7.16 -0.0402 -0.0418 -6.1 -9.3774 -0.9968 3118157 ChemDiv3_007026 Cc1ccc(cc1)S(=O)(=O)NCCC(c2ccco2)c3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P09 compound treatment -0.004 -0.004 -0.54 0.0018 2.47E-4 0.04 -0.3571 -0.6585 3027675 ChemDiv3_007027 OC(=O)CCN/C=C/1\C(=O)Oc2ccccc2C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P10 compound treatment -0.0069 -0.00694 -0.94 -0.0062 -0.00774 -1.13 -1.4641 -0.9957 3027676 ChemDiv3_007028 O/N=C/C(=O)NCc1ccccn1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P11 compound treatment 0.059 0.059 7.99 0.0776 0.076 11.11 13.5049 0.9869 3118158 ChemDiv3_007029 COc1ccc(Nc2nc3ccc(C)cc3nc2Nc4ccc(OC)cc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P12 compound treatment -0.01 -0.01 -1.35 -0.0092 -0.0108 -1.57 -2.068 -0.9972 3118159 ChemDiv3_007030 CC(N1c2cccc3cccc(c23)S1(=O)=O)C(=O)N4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P13 compound treatment -0.01 -0.01 -1.35 -0.0092 -0.0108 -1.57 -2.068 -0.9972 3027677 ChemDiv3_007031 COCc1cc(C)nc2sc(C(=O)N3CCN(CC3)c4ccccc4)c(N)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P14 compound treatment -0.0069 -0.00694 -0.94 -0.0062 -0.00773 -1.13 -1.463 -0.9958 3118160 ChemDiv3_007032 Oc1ccc(NS(=O)(=O)c2ccccc2)cc1Sc3nc[nH]n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P15 compound treatment 0.0021 0.00206 0.28 0.0098 0.00828 1.21 1.0526 0.8481 1714084 ChemDiv3_007033 COc1ccc(Br)cc1S(=O)(=O)N2CCN(Cc3ccc4OCOc4c3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P16 compound treatment -0.0059 -0.00594 -0.8 -0.0032 -0.00473 -0.69 -1.0574 -0.9972 3118289 ChemDiv3_007034 CSc1nc2NC(C)(C)CC(=O)n2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P17 compound treatment 0.023 0.023 3.11 0.0538 0.0522 7.63 7.5999 0.9218 3118290 ChemDiv3_007035 COC(=O)c1ccc(cc1)C2C(Oc3ccccc3)C(=O)N2CCc4ccc(OC)c(OC)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P18 compound treatment 0.0351 0.0351 4.75 0.0278 0.0262 3.83 6.0719 0.9943 3027678 ChemDiv3_007036 Cc1cc2-c3cccc(C)c3NC(/C=C\c4ccccc4)n2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P19 compound treatment -0.0069 -0.00694 -0.94 -0.0012 -0.00274 -0.4 -0.9475 -0.9279 1446881 ChemDiv3_007037 CCOC(=O)NC1CCS(=O)(=O)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P20 compound treatment -0.004 -0.00399 -0.54 -0.0022 -0.00375 -0.55 -0.7695 -1.0 3027679 ChemDiv3_007038 CC(C)(C)C(=O)c1cn(CC(=O)O)c2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P21 compound treatment -0.0059 -0.00594 -0.8 -0.0022 -0.00373 -0.55 -0.954 -0.9822 3118291 ChemDiv3_007039 COC(=O)CC1N(CCNC1=O)C(=O)NS(=O)(=O)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P22 compound treatment 0.0021 0.0021 0.28 -0.0012 -0.00275 -0.4 -0.0832 -0.1688 3118292 ChemDiv3_007040 FC(F)(F)c1cc(nc(SCCC(=O)Nc2ccccc2)n1)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P23 mock treatment -0.0089 -0.00895 -1.21 -0.0052 -0.00673 -0.98 -1.5521 -0.9947 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2020 P24 positive control -0.101 -0.101 -13.67 -0.0932 -0.0948 -13.84 -19.4575 -1.0 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A01 compound treatment -7.0E-4 -6.91E-4 -0.09 -2.0E-4 6.88E-4 0.1 0.0049 0.0359 1539835 ChemDiv3_007393 Fc1ccccc1C(=O)NCCn2cc(SCC(=O)N3CCCCC3)c4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A02 compound treatment -0.0046 -0.00465 -0.63 -0.0042 -0.00327 -0.48 -0.7833 -0.9908 3119324 ChemDiv3_007394 O=C(NCCCN1CCCCC1)c2ccc3c(=O)n4CCCCCc4nc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A03 compound treatment 0.0324 0.0324 4.39 0.0358 0.0367 5.36 6.8929 0.995 3119325 ChemDiv3_007395 COc1ccc(cc1Cl)n2nc(C(=O)NCC(=O)NC3CCCCCC3)c4ccccc4c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A04 compound treatment 0.0023 0.00231 0.31 0.0038 0.00469 0.68 0.7054 0.9369 3027601 ChemDiv3_007396 Cc1c(sc2nc3CCCn3c(=O)c12)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A05 compound treatment 0.0053 0.0053 0.72 0.0048 0.0057 0.83 1.0959 0.9973 3027602 ChemDiv3_007397 CC(=O)Nn1cc(C(=O)O)c2ccccc2c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A06 compound treatment 0.0043 0.00431 0.58 0.0048 0.00569 0.83 1.0001 0.985 3119326 ChemDiv3_007398 CC1CC(C)(C)NC(=S)N1CCC(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A07 compound treatment 0.0164 0.0164 2.22 0.0128 0.0137 2.0 2.985 0.9987 3119327 ChemDiv3_007399 COc1ccc(NC(=O)Cn2ccc3ccccc3c2=O)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A08 compound treatment -0.0027 -0.00269 -0.36 0.0158 0.0167 2.44 1.4676 0.5949 3119328 ChemDiv3_007400 CN(Cc1ccccc1)S(=O)(=O)c2cc(Br)cc3CCN(C(=O)C)c32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A09 compound treatment 0.0043 0.00431 0.58 0.0018 0.00269 0.39 0.6902 0.9815 3027661 ChemDiv3_007401 COC(=O)Cn1cnc2sc(C)c(c2c1=O)S(=O)(=O)N3CC(C)CC(C)C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A10 compound treatment 0.0301 0.0301 4.07 0.0228 0.0237 3.46 5.3296 0.9967 3119329 ChemDiv3_007402 CC(C)CCNC(=O)c1cc(Sc2ccc(F)cc2)nc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A11 compound treatment 0.0124 0.0124 1.68 0.0158 0.0167 2.44 2.9121 0.9833 3119330 ChemDiv3_007403 COc1ccccc1N2CCN(CC2)C(=O)c3cnc(Nc4ccc(C)c(Cl)c4)c5ccccc35 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A12 compound treatment 0.0651 0.0651 8.81 0.0711 0.072 10.52 13.6702 0.9961 1295744 ChemDiv3_007404 COC(=O)C(C)Sc1ncnc2n(cc(c3ccccc3)c12)c4ccc(OC)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A13 compound treatment 0.0053 0.00531 0.72 0.0038 0.00469 0.68 0.9925 0.9997 3119331 ChemDiv3_007405 COc1cccc(c1)C2C(C(=O)O)c3ccccc3C(=O)N2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A14 compound treatment 0.0024 0.00236 0.32 0.0018 0.00269 0.39 0.5035 0.9947 3027666 ChemDiv3_007406 COc1ccc(cc1)n2nc(C(=O)NCC(=O)N3CCCC3)c4ccccc4c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A15 compound treatment 0.0044 0.0044 0.6 0.0028 0.00366 0.53 0.799 0.9985 3119332 ChemDiv3_007407 O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NC3CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A16 compound treatment 0.0034 0.00335 0.45 0.0028 0.00369 0.54 0.7016 0.9963 1729397 ChemDiv3_007408 CCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A17 compound treatment 0.0104 0.0104 1.41 0.0068 0.0077 1.12 1.7908 0.9938 3027669 ChemDiv3_007409 O=C(NCCC1=CCCCC1)c2cc3c(=O)[nH]c4ccccc4c3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A18 compound treatment 0.0044 0.0044 0.6 0.0038 0.0047 0.69 0.9065 0.9975 1492777 ChemDiv3_007410 COc1ccccc1c2nnc(NC(=O)c3ccc(cc3)S(=O)(=O)N4CC(C)OC(C)C4)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A19 compound treatment 0.0013 0.0013 0.18 0.0038 0.0047 0.69 0.6097 0.8605 3119333 ChemDiv3_007411 CC1CCCN(C1)C(=O)Cc2cn(Cc3cccc(Cl)c3)c4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A20 compound treatment 0.0034 0.00336 0.45 0.0048 0.0057 0.83 0.9102 0.9595 3027725 ChemDiv3_007412 COCc1nnc(NC(=O)c2ccc(cc2)S(=O)(=O)N(CC=C)CC=C)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A21 compound treatment 0.0023 0.00231 0.31 0.0048 0.00569 0.83 0.8087 0.9108 3119334 ChemDiv3_007413 COc1ccc(CCNC(=O)CSc2cc(Cl)nc3ccc(C)cc23)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A22 compound treatment 0.0023 0.00231 0.31 8.0E-4 0.00169 0.25 0.3957 0.9932 3027727 ChemDiv3_007414 O=C(CCN1C(=O)C2C3CC(C=C3)C2C1=O)NC(c4ccccc4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A23 mock treatment 0.0063 0.00631 0.85 -2.0E-4 6.88E-4 0.1 0.675 0.7849 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 A24 positive control -0.0977 -0.0977 -13.23 -0.0982 -0.0973 -14.22 -19.4053 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B01 compound treatment -0.0506 -0.0506 -6.85 -0.0582 -0.0573 -8.37 -10.764 -0.995 3119335 ChemDiv3_007415 CC(C)Cc1ccc(cc1)S(=O)(=O)N2CCCc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B02 compound treatment 0.0253 0.0253 3.42 0.0328 0.0337 4.92 5.9033 0.9843 3119336 ChemDiv3_007416 CCCCn1/c(=N\C(=O)C(C)(C)C)/c(cc2c(=O)n3ccccc3nc12)C(=O)OCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B03 compound treatment 0.0043 0.00431 0.58 0.0038 0.00469 0.68 0.8968 0.9968 1729864 ChemDiv3_007417 COc1ccc(cc1OC)S(=O)(=O)Nc2nc3ccccc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B04 compound treatment 0.0234 0.0234 3.17 0.0198 0.0207 3.02 4.3783 0.9997 3119337 ChemDiv3_007418 CCC(=O)Oc1c(Sc2ccc(C)cc2)c(C)nn1C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B05 compound treatment 0.0124 0.0124 1.68 0.0118 0.0127 1.86 2.4988 0.9988 3027732 ChemDiv3_007419 Cc1ccc(CN(Cc2ccco2)C(=S)Nc3c(C)cc(C)cc3C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B06 compound treatment -0.0096 -0.0096 -1.3 -0.0092 -0.0083 -1.21 -1.7768 -0.9994 3119338 ChemDiv3_007420 Clc1ccc2[nH]c3CCN(Cc4ccccc4)Cc3c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B07 compound treatment -0.0037 -0.0037 -0.5 -0.0092 -0.0083 -1.21 -1.212 -0.9235 3119339 ChemDiv3_007421 CC(C)c1ccc(NC(=O)C(N(C)c2ccccc2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B08 compound treatment -0.0046 -0.0046 -0.62 -0.0062 -0.0053 -0.77 -0.9882 -0.9941 3027734 ChemDiv3_007422 O=C(CCS(=O)(=O)c1cccc2nsnc12)NC(c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B09 compound treatment -0.0176 -0.0176 -2.38 -0.0212 -0.0203 -2.97 -3.7824 -0.9941 3119340 ChemDiv3_007423 CC(C)c1ccc(NC(=O)C(N(C)C(=O)Cc2cccs2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B10 compound treatment -0.0047 -0.00469 -0.64 -0.0052 -0.00431 -0.63 -0.8946 -1.0 3119341 ChemDiv3_007424 CC1CCCC(NC(=O)C2(O)N(C(=O)Nc3ccccc32)c4ccc(C)c(C)c4)C1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B11 compound treatment 0.0023 0.00231 0.31 0.0018 0.00269 0.39 0.4987 0.9936 3027737 ChemDiv3_007425 CCC(C)(N(C(=O)C)c1ccc(C)cc1)C(=O)NC2CCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B12 compound treatment -0.0017 -0.0017 -0.23 -0.0022 -0.0013 -0.19 -0.2974 -0.9955 3027738 ChemDiv3_007426 CCOc1ccc(cc1)N(CC)S(=O)(=O)c2cccc3nsnc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B13 compound treatment 0.0421 0.0421 5.7 0.036 0.0369 5.39 7.8421 0.9996 3119342 ChemDiv3_007427 Cc1cccc(OCC(=O)Nc2ccc3nc(cc(C)c3c2)N4CCCCC4)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B14 compound treatment 0.0053 0.00531 0.72 0.0048 0.00569 0.83 1.0959 0.9974 3026787 ChemDiv3_007428 CCC(C)NC(=O)C1C(N(C)C(=O)c2cc(OC)c(OC)cc12)c3ccc(OC)c(OC)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B15 compound treatment 0.0053 0.00531 0.72 -2.0E-4 6.88E-4 0.1 0.5793 0.7982 3119476 ChemDiv3_007429 CCCN1CCN(CC1)C(=O)Cn2cnc3sc(C)c(c3c2=O)S(=O)(=O)N4CCC(C)CC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B16 compound treatment 0.0094 0.00936 1.27 0.0098 0.0107 1.56 2.0012 0.9946 1498334 ChemDiv3_007430 CCSc1nc2NC3=C(C(c4ccccc4)c2c(=O)[nH]1)C(=O)CCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B17 compound treatment -0.0017 -0.00169 -0.23 -0.0032 -0.00231 -0.34 -0.4007 -0.982 3026790 ChemDiv3_007431 COc1ccc(cc1)C2C(C(=O)Nc3ccc(OC)c(OC)c3)c4ccccc4C(=O)N2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B18 compound treatment 0.0024 0.0024 0.32 0.0128 0.0137 2.0 1.6449 0.8112 3119477 ChemDiv3_007432 CCN(Cc1ccccc1)C(=O)CSc2nc3nc(C)c(Cc4ccccc4Cl)c(C)n3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B19 compound treatment 0.0053 0.00531 0.72 0.0108 0.0117 1.71 1.7168 0.9259 3026791 ChemDiv3_007433 COc1ccc(cc1)C2C(C(=O)Nc3cc(C)c(Cl)cc3OC)c4ccccc4C(=O)N2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B20 compound treatment 0.0023 0.00231 0.31 8.0E-4 0.00169 0.25 0.3954 0.9931 3119478 ChemDiv3_007434 COc1ccc(cc1)N2C(C(CCC2=O)C(=O)N3CCCCC3)c4ccc(OC)c(OC)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B21 compound treatment 3.0E-4 3.09E-4 0.04 8.0E-4 0.00169 0.25 0.204 0.8154 3119479 ChemDiv3_007435 CC1CCCCN1C(=O)NC2(Oc3ccccc3O2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B22 compound treatment 0.129 0.129 17.46 0.158 0.159 23.22 28.7652 0.9901 3026794 ChemDiv3_007436 CCc1ccc(NC(=O)c2cnc(Nc3ccc(OC)cc3)c4ccccc24)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B23 mock treatment 0.0043 0.00431 0.58 0.0048 0.00569 0.83 1.0001 0.985 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 B24 positive control -0.0957 -0.0957 -12.96 -0.0962 -0.0953 -13.92 -19.0072 -0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C01 compound treatment -0.0046 -0.0046 -0.62 -0.0042 -0.0033 -0.48 -0.7816 -0.992 1729621 ChemDiv3_007437 CC(Sc1cn(CCNC(=O)c2cccs2)c3ccccc13)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C02 compound treatment 0.0023 0.00231 0.31 0.0018 0.00269 0.39 0.4987 0.9936 3119480 ChemDiv3_007438 O=C(NCc1ccccc1)c2ccc3c(=O)n4CCCCCc4nc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C03 compound treatment 0.0044 0.00436 0.59 0.0038 0.00466 0.68 0.8985 0.9975 3026797 ChemDiv3_007439 COc1ccc(cc1)N(C)C(=O)c2cnc(N3CCN(CC3)c4ncccn4)c5ccccc25 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C04 compound treatment -0.0016 -0.0016 -0.22 0.0128 0.0137 2.0 1.262 0.6269 3119481 ChemDiv3_007440 Cn1c2ccccc2c3cnn(CNC(=O)Nc4ccc(F)cc4)c(=O)c13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C05 compound treatment -0.0017 -0.00169 -0.23 8.0E-4 0.00169 0.25 0.0131 0.039 3119482 ChemDiv3_007441 CCc1ccc(NC(=O)C2CCC(=O)N(C2c3ccc(OC)cc3)c4ccc(OC)cc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C06 compound treatment 0.0033 0.00331 0.45 0.0028 0.00369 0.54 0.6978 0.9958 3026800 ChemDiv3_007442 CC1CC(C)(C)NC(=S)N1CC(=O)N(C)Cc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C07 compound treatment 0.0033 0.00331 0.45 0.0018 0.00269 0.39 0.5945 0.9978 3119483 ChemDiv3_007443 COc1ccc(CNC(=O)C2C(N(C)C(=O)c3ccccc23)c4cccs4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C08 compound treatment 0.0174 0.0174 2.36 0.0158 0.0167 2.44 3.3907 0.9998 3026854 ChemDiv3_007444 Cc1cc(NC(=O)CCS(=O)(=O)c2nc(cc(n2)C(F)(F)F)c3ccc4OCOc4c3)no1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C09 compound treatment 0.0024 0.0024 0.32 0.0018 0.0027 0.39 0.5084 0.9954 3119484 ChemDiv3_007445 COc1ccc(cc1)N(C)C(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C10 compound treatment 0.0271 0.0271 3.67 0.0341 0.035 5.11 6.2099 0.9867 3026857 ChemDiv3_007446 Fc1ccc(Sc2cc(C(=O)NCCC3=CCCCC3)c4ccccc4n2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C11 compound treatment 0.0033 0.00331 0.45 0.0028 0.00369 0.54 0.6978 0.9958 3119485 ChemDiv3_007447 CCN(C(=O)c1coc(=O)c2ccccc12)c3cccc(c3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C12 compound treatment 0.0403 0.0403 5.46 0.0461 0.047 6.87 8.7133 0.9935 1182380 ChemDiv3_007448 CCOc1ccc(cc1)n2cc(c3ccccc3)c4c(SCC)ncnc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C13 compound treatment 0.0234 0.0234 3.17 0.0188 0.0197 2.88 4.275 0.9989 3026859 ChemDiv3_007449 CN(C(=O)c1cc2c(=O)oc3ccccc3c2s1)c4ccccc4Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C14 compound treatment 0.0023 0.00231 0.31 8.0E-4 0.00169 0.25 0.3954 0.9931 3119486 ChemDiv3_007450 COc1ccc(cc1)n2nc(C(=O)NCC(=O)NCc3ccccc3OC)c4ccccc4c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C15 compound treatment 0.0033 0.00331 0.45 0.0018 0.00269 0.39 0.5945 0.9978 3026861 ChemDiv3_007451 CCc1ccc(NC(=O)c2cc3c(=O)oc4ccccc4c3s2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C16 compound treatment 0.0023 0.00231 0.31 -0.0012 -3.12E-4 -0.05 0.1888 0.5976 1329624 ChemDiv3_007452 Fc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C17 compound treatment 0.0083 0.0083 1.12 0.0068 0.0077 1.12 1.5897 1.0 3119487 ChemDiv3_007453 COc1ccc2cc(/C=N/Cc3ccc(C)cc3)c(nc2c1)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C18 compound treatment 0.0053 0.0053 0.72 0.0028 0.0037 0.54 0.8893 0.9902 1251410 ChemDiv3_007454 COc1cccc(c1)c2nnc(NC(=O)c3ccc(cc3)S(=O)(=O)N(C)C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C19 compound treatment 0.0084 0.0084 1.14 0.0078 0.0087 1.27 1.7026 0.9985 3119488 ChemDiv3_007455 Clc1cccc(Cn2cc(CC(=O)Nc3nc4ccccc4s3)c5ccccc25)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C20 compound treatment 0.0023 0.00231 0.31 -0.0022 -0.00131 -0.19 0.0855 0.2331 3026866 ChemDiv3_007456 CCN(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3nnc(COC)o3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C21 compound treatment 0.0204 0.0204 2.76 0.0288 0.0297 4.34 5.021 0.9762 3119489 ChemDiv3_007457 FC(F)(F)c1cccc(NC(=S)Nc2ccc3nc4CCCCCn4c(=O)c3c2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C22 compound treatment 0.0033 0.00331 0.45 8.0E-4 0.00169 0.25 0.4911 0.9605 3026868 ChemDiv3_007458 CCN(C(=O)Cn1c(=O)oc2ccccc12)c3cccc(c3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C23 mock treatment 0.0023 0.00231 0.31 8.0E-4 0.00169 0.25 0.396 0.9933 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 C24 positive control -0.0968 -0.0968 -13.1 -0.0983 -0.0974 -14.23 -19.3295 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D01 compound treatment 0.0023 0.00231 0.31 0.0018 0.00269 0.39 0.4987 0.9936 1212159 ChemDiv3_007459 COc1ccc(OC)c(c1)S(=O)(=O)N2CC(C)OC(C)C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D02 compound treatment 0.0481 0.0481 6.51 0.0731 0.074 10.81 12.2495 0.9705 3119490 ChemDiv3_007460 CCCCn1/c(=N\C(=O)c2ccccc2)/c(cc3c(=O)n4ccccc4nc13)C(=O)OCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D03 compound treatment 0.0074 0.00736 1.0 0.0028 0.00369 0.54 1.0855 0.9584 1880067 ChemDiv3_007461 CC1CN(C(C)CN1S(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D04 compound treatment 0.0153 0.0153 2.07 0.0168 0.0177 2.59 3.293 0.9939 3026919 ChemDiv3_007462 CC(=O)Oc1c(Sc2c(F)c(F)c(F)c(F)c2F)c(C)nn1C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D05 compound treatment 0.0233 0.0233 3.15 0.0288 0.0297 4.34 5.2986 0.9877 3119491 ChemDiv3_007463 COc1cc(Cl)c(C)cc1NC(=S)N(Cc2ccco2)Cc3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D06 compound treatment -0.0016 -0.0016 -0.22 0.0018 0.0027 0.39 0.1255 0.279 3026921 ChemDiv3_007464 CCc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D07 compound treatment 0.0204 0.0204 2.76 0.0178 0.0187 2.73 3.8845 1.0 3119492 ChemDiv3_007465 CC(C)c1ccc(NC(=O)C(N2CCc3ccccc23)c4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D08 compound treatment 0.0024 0.0024 0.32 -2.0E-4 6.98E-4 0.1 0.3018 0.8864 3119493 ChemDiv3_007466 O=C(CCNS(=O)(=O)c1cccc2nsnc12)NC3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D09 compound treatment 0.0491 0.0491 6.65 0.0541 0.055 8.04 10.3822 0.9956 3026924 ChemDiv3_007467 CC(C)c1ccc(NC(=O)C(NC(=O)/C=C/c2ccc3OCOc3c2)c4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D10 compound treatment -0.0087 -0.00869 -1.18 -0.0112 -0.0103 -1.51 -1.8963 -0.9926 3119494 ChemDiv3_007468 CC(C)NC(=O)C1(O)N(C(=O)Nc2ccccc21)c3ccc(Cl)c(Cl)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D11 compound treatment 0.0033 0.00331 0.45 0.0028 0.00369 0.54 0.6978 0.9958 3119495 ChemDiv3_007469 CCC(C)(N(C)C(=O)c1ccccn1)C(=O)NC2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D12 compound treatment -0.0087 -0.0087 -1.18 -0.0082 -0.0073 -1.07 -1.5873 -0.9988 3026926 ChemDiv3_007470 CCN(c1ccc(F)cc1)S(=O)(=O)c2cccc3nsnc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D13 compound treatment 0.0023 0.0023 0.31 -2.0E-4 6.98E-4 0.1 0.2922 0.8921 3119496 ChemDiv3_007471 Cc1cc(nc2ccc(NC(=O)CCC3CCCC3)cc12)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D14 compound treatment 0.0174 0.0174 2.36 0.0068 0.0077 1.12 2.4608 0.9428 3026928 ChemDiv3_007472 COC(=O)c1cn(NC(=O)c2cccc(OC)c2)c(=O)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D15 compound treatment -0.0027 -0.00269 -0.36 -0.0052 -0.00431 -0.63 -0.7031 -0.9661 3119634 ChemDiv3_007473 COCCN1C(C(C(=O)NCc2ccccc2OC)c3ccccc3C1=O)c4ccc(F)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D16 compound treatment 0.0063 0.0063 0.85 -0.0032 -0.0023 -0.34 0.3651 0.3983 3119635 ChemDiv3_007474 CCOC(=O)C1=C(C)NC2=C(C1c3ccccc3)C(=O)C(C(C)C2)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D17 compound treatment 0.0393 0.0393 5.32 0.0378 0.0387 5.65 7.76 0.9995 3026931 ChemDiv3_007475 COc1ccc(cc1)C2C(C(=O)Nc3ccc(cc3)C(F)(F)F)c4ccccc4C(=O)N2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D18 compound treatment 0.0054 0.0054 0.73 0.0048 0.0057 0.83 1.1055 0.9979 3119636 ChemDiv3_007476 Cc1cccc(CN2C(=O)CSc3ccc(cc23)C(=O)NCc4c(F)cc(F)cc4F)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D19 compound treatment -0.0057 -0.00569 -0.77 -0.0072 -0.00631 -0.92 -1.1969 -0.996 3119637 ChemDiv3_007477 COc1ccc(cc1)C2C(C(=O)NCCCN3CCC(C)CC3)c4ccccc4C(=O)N2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D20 compound treatment -0.0077 -0.00769 -1.04 -0.0062 -0.00531 -0.78 -1.285 -0.9895 3119638 ChemDiv3_007478 COc1ccc(cc1)N2C(C(CCC2=O)C(=O)N3CCN(CC3)c4ccccc4)c5ccc(F)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D21 compound treatment -0.0027 -0.00269 -0.36 -0.0032 -0.00231 -0.34 -0.4965 -0.9993 3026981 ChemDiv3_007479 FC(F)(F)C1(NC(=O)N2CCCc3ccccc23)Oc4ccccc4O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D22 compound treatment -0.0017 -0.0017 -0.23 -0.0243 -0.0234 -3.42 -2.5806 -0.753 3119639 ChemDiv3_007480 COc1ccc(CCC(=O)Nc2ccc3nc(cc(C)c3c2)N4CCC(C)CC4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D23 mock treatment 3.0E-4 3.09E-4 0.04 -0.0012 -3.12E-4 -0.05 -0.0027 -0.043 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 D24 positive control -0.0978 -0.0978 -13.24 -0.0992 -0.0983 -14.36 -19.5182 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E01 compound treatment -7.0E-4 -6.89E-4 -0.09 -2.0E-4 6.88E-4 0.1 0.0051 0.0373 3026983 ChemDiv3_007481 COC(=O)COc1nsnc1N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E02 compound treatment 0.15 0.15 20.31 0.109 0.11 16.06 25.7129 0.9932 3119640 ChemDiv3_007482 COc1ccccc1Nc2c3CCCCc3nc4ccc(NC(=O)/C=C/c5cccs5)cc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E03 compound treatment 0.0204 0.0204 2.76 0.0248 0.0257 3.75 4.6077 0.9886 3026984 ChemDiv3_007483 CCN(C(=O)c1cnc(N2CCN(CC2)c3ncccn3)c4ccccc14)c5cccc(Cl)c5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E04 compound treatment -0.0037 -0.0037 -0.5 -0.0022 -0.0013 -0.19 -0.4888 -0.9121 3119641 ChemDiv3_007484 Cc1cc2ccccc2c(=O)n1CC(=O)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E05 compound treatment -7.0E-4 -6.89E-4 -0.09 -0.0012 -3.12E-4 -0.05 -0.0982 -0.9459 3026987 ChemDiv3_007485 COc1ccc(cc1)C2C(CCC(=O)N2c3ccc(OC)cc3)C(=O)N4CCOCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E06 compound treatment 0.0023 0.00231 0.31 0.0018 0.00269 0.39 0.4987 0.9936 3119642 ChemDiv3_007486 CC1CC(C)(C)NC(=S)N1CC(=O)Nc2ccccc2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E07 compound treatment 0.0104 0.0104 1.41 0.0078 0.0087 1.27 1.8941 0.9987 3119643 ChemDiv3_007487 COc1ccccc1CNC(=O)Cn2cnc3ccc(cc3c2=O)S(=O)(=O)N4CCC(C)CC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E08 compound treatment 0.0054 0.0054 0.73 0.0038 0.0047 0.69 1.0022 0.9995 3026990 ChemDiv3_007488 COc1ccccc1c2cc(nc(n2)S(=O)(=O)CCCC(=O)N3CCCCC3C)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E09 compound treatment 0.0134 0.0134 1.81 0.0238 0.0247 3.61 3.8343 0.9494 3119644 ChemDiv3_007489 COc1ccc(CNC(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E10 compound treatment -0.0017 -0.00169 -0.23 -0.0012 -3.12E-4 -0.05 -0.1941 -0.8317 3119645 ChemDiv3_007490 CCC(C)N1C(C(=O)NC2CCCC(C)C2C)C3(OC4C=C3)C(C4C(=O)Nc5cccc(C)c5)C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E11 compound treatment -0.0017 -0.00169 -0.23 -0.0022 -0.00131 -0.19 -0.2974 -0.9961 3026993 ChemDiv3_007491 CN(C(=O)c1coc(=O)c2ccccc12)c3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E12 compound treatment 4.0E-4 3.99E-4 0.05 8.0E-4 0.0017 0.25 0.2136 0.8414 3026995 ChemDiv3_007492 Cn1c(C(=O)O)c(CC(=O)Nc2cnc3ccccc3c2)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E13 compound treatment 0.0284 0.0284 3.84 0.0388 0.0397 5.8 6.8199 0.9801 3028013 ChemDiv3_007493 COc1ccc(CNC(=O)c2cc3c(=O)oc4ccccc4c3s2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E14 compound treatment 0.0223 0.0223 3.02 0.0238 0.0247 3.61 4.6863 0.9961 3028014 ChemDiv3_007494 COc1ccc(cc1)n2nc(C(=O)NCC(=O)NC3CCCC(C)C3C)c4ccccc4c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E15 compound treatment 0.0433 0.0433 5.86 0.0538 0.0547 7.99 9.796 0.9884 3028015 ChemDiv3_007495 CCc1ccc(CNC(=O)c2coc(=O)c3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E16 compound treatment -0.0017 -0.00169 -0.23 -0.0022 -0.00131 -0.19 -0.2974 -0.9961 1175664 ChemDiv3_007496 COc1ccc(cc1)n2nc3CS(=O)Cc3c2NC(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E17 compound treatment 0.0641 0.0641 8.68 0.0661 0.067 9.79 13.0579 0.9982 3028016 ChemDiv3_007497 CCc1ccc(Nc2nc3cc(OC)ccc3cc2C#N)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E18 compound treatment 0.0064 0.0064 0.87 0.0098 0.0107 1.56 1.7178 0.9612 1274303 ChemDiv3_007498 COc1cccc(c1)c2nnc(NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCCC4C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E19 compound treatment 0.0084 0.0084 1.14 0.0108 0.0117 1.71 2.0126 0.9804 3119646 ChemDiv3_007499 CCC1CCCCN1C(=O)Cc2cn(Cc3cccc(Cl)c3)c4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E20 compound treatment 0.0303 0.0303 4.1 0.0268 0.0277 4.05 5.762 1.0 3119647 ChemDiv3_007500 FC(F)(F)c1ccc(NC(=O)CCCN2C(=O)c3cccnc3C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E21 compound treatment 0.0424 0.0424 5.74 0.0378 0.0387 5.65 8.0568 1.0 3028017 ChemDiv3_007501 Cc1cccc(CCNC(=S)Nc2ccc3nc4CCCCCn4c(=O)c3c2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E22 compound treatment 0.0023 0.00231 0.31 -0.0052 -0.00431 -0.63 -0.2245 -0.3192 3119648 ChemDiv3_007502 CC1CC(C)(C)NC(=S)N1CCC(=O)Nc2ccc3OCCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E23 mock treatment 3.0E-4 3.11E-4 0.04 -0.0012 -3.12E-4 -0.05 -0.0025 -0.0398 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 E24 positive control -0.0978 -0.0978 -13.24 -0.0983 -0.0974 -14.23 -19.4252 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F01 compound treatment -0.0037 -0.00369 -0.5 -0.0042 -0.00331 -0.48 -0.6955 -0.9999 1624488 ChemDiv3_007503 COc1ccc(OC)c(c1)S(=O)(=O)N2CCc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F02 compound treatment 0.0133 0.0133 1.8 0.0118 0.0127 1.86 2.5849 0.9999 3119649 ChemDiv3_007504 CCCCn1/c(=N\C(=O)C(C)Oc2ccccc2)/c(cc3c(=O)n4ccccc4nc13)C(=O)OCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F03 compound treatment -0.0307 -0.0307 -4.16 -0.0312 -0.0303 -4.43 -6.0695 -0.9995 3119650 ChemDiv3_007505 CCc1ccc(NC(=S)N(CCCN2CCCCC2)Cc3cccs3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F04 compound treatment -0.0017 -0.00169 -0.23 -0.0022 -0.00131 -0.19 -0.2974 -0.9961 3028018 ChemDiv3_007506 CC1CC(C)CN(C1)c2nc3n(C)c(=O)n(C)c(=O)c3n2CCSc4nnc(C)s4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F05 compound treatment -0.0327 -0.0327 -4.43 -0.0302 -0.0293 -4.28 -6.1577 -0.9999 3119651 ChemDiv3_007507 CSc1cccc(NC(=S)N(CCN2CCCCC2)Cc3ccco3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F06 compound treatment 0.0013 0.00131 0.18 -0.0022 -0.00131 -0.19 -0.0103 -0.0393 3028019 ChemDiv3_007508 CC1CCCCN1C(=O)CCS(=O)(=O)c2cccc3nonc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F07 compound treatment 0.0484 0.0484 6.55 0.0308 0.0317 4.63 7.9079 0.9856 3119652 ChemDiv3_007509 COc1ccc(cc1)C(NC(=O)Cc2cc3ccccc3[nH]2)C(=O)Nc4ccc5OCCOc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F08 compound treatment -0.0067 -0.0067 -0.91 -0.0072 -0.0063 -0.92 -1.2926 -1.0 3028020 ChemDiv3_007510 CCc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F09 compound treatment 0.0154 0.0154 2.08 0.0178 0.0187 2.73 3.4059 0.9911 3119653 ChemDiv3_007511 COc1ccc(cc1)C(N(Cc2ccco2)C(=O)c3cnccn3)C(=O)Nc4ccc(cc4)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F10 compound treatment -7.0E-4 -6.91E-4 -0.09 -0.0022 -0.00131 -0.19 -0.2017 -0.9455 1174354 ChemDiv3_007512 CNC(=S)N1CCc2cc(OC)c(OC)cc2C1COc3ccc(OC)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F11 compound treatment -7.0E-4 -6.91E-4 -0.09 -0.0022 -0.00131 -0.19 -0.2017 -0.9455 3028021 ChemDiv3_007513 CCC(C)(N(C)C(=O)Cc1cccs1)C(=O)NC2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F12 compound treatment 0.0013 0.00131 0.18 -0.0012 -3.12E-4 -0.05 0.0931 0.5085 1379326 ChemDiv3_007514 O=C(CN1C(=O)c2ccccc2S1(=O)=O)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F13 compound treatment 0.113 0.113 15.3 0.144 0.145 21.17 25.7871 0.9873 3119654 ChemDiv3_007515 COc1ccc(/C=C/C(=O)Nc2ccc3nc(cc(C)c3c2)N4CCCCC4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F14 compound treatment 0.0174 0.0174 2.36 0.0258 0.0267 3.9 4.4238 0.9708 3028022 ChemDiv3_007516 COC(=O)c1cn(NC(=O)C(C2CCCC2)c3ccccc3)c(=O)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F15 compound treatment -0.0037 -0.00369 -0.5 -0.0042 -0.00331 -0.48 -0.6955 -0.9999 3119655 ChemDiv3_007517 CCN1CCCC1CNC(=O)C2C(N(CCOC)C(=O)c3ccccc23)c4ccc(F)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F16 compound treatment -0.0036 -0.0036 -0.49 -0.0022 -0.0013 -0.19 -0.4792 -0.9158 1872278 ChemDiv3_007518 CC1CCN(CC1)/C(=C/c2nsc(Nc3ccc(F)c(Cl)c3)n2)/C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F17 compound treatment -0.0037 -0.00369 -0.5 -0.0032 -0.00231 -0.34 -0.5922 -0.9818 3119656 ChemDiv3_007519 COc1ccc(cc1)C2C(C(=O)NC3CCCC(C)C3C)c4ccccc4C(=O)N2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F18 compound treatment 0.0094 0.0094 1.27 0.0088 0.0097 1.42 1.9017 0.9986 3119795 ChemDiv3_007520 COc1ccccc1CNC(=O)c2ccc3SCC(=O)N(Cc4ccc(F)cc4Cl)c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F19 compound treatment -0.0017 -0.00169 -0.23 -2.0E-4 6.93E-4 0.1 -0.0903 -0.3607 3028024 ChemDiv3_007521 CCCCN(C)C(=O)C1C(N(Cc2ccc(F)cc2)C(=O)c3ccccc13)c4ccc(OC)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F20 compound treatment 3.0E-4 3.09E-4 0.04 -0.0012 -3.12E-4 -0.05 -0.0027 -0.043 3119796 ChemDiv3_007522 COc1ccc(cc1)N2C(C(CCC2=O)C(=O)NCC3CCCO3)c4ccc(F)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F21 compound treatment 0.0054 0.0054 0.73 0.0018 0.0027 0.39 0.7956 0.958 3028025 ChemDiv3_007523 CC(C)CNC(=O)NC1(Oc2ccc(Cl)cc2O1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F22 compound treatment 0.0771 0.0771 10.44 0.0791 0.08 11.69 15.6454 0.9984 3119797 ChemDiv3_007524 CC1CCN(CC1)c2cc(C)c3cc(NC(=O)c4ccc5OCOc5c4)ccc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F23 mock treatment 0.0023 0.00231 0.31 8.0E-4 0.00169 0.25 0.3957 0.9932 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 F24 positive control -0.0978 -0.0978 -13.24 -0.0993 -0.0984 -14.38 -19.5285 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G01 compound treatment -7.0E-4 -6.89E-4 -0.09 8.0E-4 0.00169 0.25 0.1086 0.4116 3119798 ChemDiv3_007525 CCOC(=O)C1CCN(CC1)C(=O)c2n[nH]c(=O)c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G02 compound treatment -0.0076 -0.0076 -1.03 -0.0072 -0.0063 -0.92 -1.3787 -0.9985 3028026 ChemDiv3_007526 COc1ccccc1Nc2c3CCCCc3nc4ccc(NC(=O)CCN5CCOCC5)cc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G03 compound treatment 0.0254 0.0254 3.44 0.0268 0.0277 4.05 5.293 0.9967 3119799 ChemDiv3_007527 COc1ccc(cc1)C2C(C(=O)NC3CCCCC3)c4ccccc4C(=O)N2c5ccc(OC)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G04 compound treatment -0.0136 -0.0136 -1.84 0.0298 0.0307 4.49 1.8696 0.3856 3119800 ChemDiv3_007528 CC(C)c1ccc(NC(=O)Cn2c(C)cc3ccccc3c2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G05 compound treatment -0.0097 -0.00969 -1.31 -0.0082 -0.00731 -1.07 -1.6831 -0.9948 3028027 ChemDiv3_007529 COc1ccc(cc1)C2C(CCC(=O)N2c3ccc(OC)cc3)C(=O)NC4CCCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G06 compound treatment -0.0017 -0.00169 -0.23 -0.0022 -0.00131 -0.19 -0.2974 -0.9961 3119801 ChemDiv3_007530 CC1CC(C)(C)NC(=S)N1CC(=O)N2CCC(Cc3ccccc3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G07 compound treatment -0.0057 -0.00569 -0.77 -0.0062 -0.00531 -0.78 -1.0936 -1.0 3119802 ChemDiv3_007531 CCCCN(CC)C(=O)Cn1cnc2ccc(cc2c1=O)S(=O)(=O)N3CCC(C)CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G08 compound treatment 0.0261 0.0261 3.53 0.0251 0.026 3.8 5.1843 0.9993 3028028 ChemDiv3_007532 COC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G09 compound treatment 0.0303 0.0303 4.1 0.0278 0.0287 4.19 5.8653 0.9999 3119803 ChemDiv3_007533 COc1ccc(CNC(=O)c2cnc(Nc3ccccc3OC)c4ccccc24)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G10 compound treatment 0.0123 0.0123 1.67 0.0058 0.0067 0.98 1.8693 0.9679 3119804 ChemDiv3_007534 CCC(C)N1C(C(=O)NC2CCCCC2)C3(OC4C=C3)C(C4C(=O)Nc5cccc(Cl)c5)C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G11 compound treatment 0.0013 0.00131 0.18 -2.0E-4 6.88E-4 0.1 0.1964 0.9639 3028029 ChemDiv3_007535 CN(C(=O)c1coc(=O)c2ccccc12)c3cccc(C)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G12 compound treatment 0.0023 0.00231 0.31 8.0E-4 0.00169 0.25 0.3954 0.9931 3028030 ChemDiv3_007536 Cn1c(C(=O)O)c(CC(=O)N2CCCCCC2)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G13 compound treatment 0.0044 0.0044 0.6 0.0098 0.0107 1.56 1.5264 0.9125 3119805 ChemDiv3_007537 FC(F)(F)c1cccc(c1)N2CCN(CC2)C(=O)c3cc4c(=O)oc5ccccc5c4s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G14 compound treatment 3.0E-4 3.09E-4 0.04 -0.0072 -0.00631 -0.92 -0.6226 -0.6743 1158320 ChemDiv3_007538 Cc1ccc2NC(=O)CN(C(c3ccc(F)cc3)c2c1)C(=O)COc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G15 compound treatment -0.0057 -0.00569 -0.77 -0.0052 -0.00431 -0.63 -0.9903 -0.995 3119806 ChemDiv3_007539 Cc1ccc(CNC(=O)C2C3N(CCc4ccccc34)C(=O)c5ccccc25)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G16 compound treatment 3.0E-4 3.12E-4 0.04 -0.0042 -0.00331 -0.48 -0.3123 -0.6429 1232646 ChemDiv3_007540 CCC(=O)Nc1c2CS(=O)Cc2nn1c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G17 compound treatment 0.0094 0.0094 1.27 0.0168 0.0177 2.59 2.7282 0.9467 3028031 ChemDiv3_007541 CC(C)NC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G18 compound treatment 0.0074 0.0074 1.0 -0.0022 -0.0013 -0.19 0.5737 0.5627 1173970 ChemDiv3_007542 COc1ccc(c2nnc(NC(=O)c3ccc(cc3)S(=O)(=O)N4CCC(C)CC4)o2)c(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G19 compound treatment 0.0053 0.00531 0.72 0.0028 0.00369 0.54 0.8892 0.9899 3028032 ChemDiv3_007543 COC(=O)c1cc2c(Cl)nc3ccc(C)cc3c2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G20 compound treatment -0.0037 -0.00369 -0.5 -0.0032 -0.00234 -0.34 -0.5953 -0.983 3119807 ChemDiv3_007544 COc1ccc(NC(=O)CN2C(=O)C3C4CC(C=C4)C3C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G21 compound treatment 0.0344 0.0344 4.66 0.0498 0.0507 7.41 8.5308 0.975 3028033 ChemDiv3_007545 O=c1n2CCCCCc2nc3ccc(NC(=S)NC4CCCCCC4)cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G22 compound treatment 0.0023 0.00231 0.31 -2.0E-4 6.88E-4 0.1 0.2921 0.8896 3119808 ChemDiv3_007546 CC1Cc2ccccc2N1C(=O)CCN3C(C)CC(C)(C)NC3=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G23 mock treatment -7.0E-4 -6.91E-4 -0.09 -0.0012 -3.12E-4 -0.05 -0.0984 -0.9455 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 G24 positive control -0.0987 -0.0987 -13.36 -0.0983 -0.0974 -14.23 -19.5114 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H01 compound treatment -7.0E-4 -6.91E-4 -0.09 -2.0E-4 6.88E-4 0.1 0.0049 0.0359 3028034 ChemDiv3_007547 COc1ccc(OC)c(c1)S(=O)(=O)N2CCCc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H02 compound treatment -0.0057 -0.0057 -0.77 -0.0062 -0.0053 -0.77 -1.0935 -1.0 3119809 ChemDiv3_007548 CCOC(=O)c/1cc2c(=O)n3ccccc3nc2n(C4CCCCC4)\c1=N/C(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H03 compound treatment -0.0187 -0.0187 -2.53 -0.0212 -0.0203 -2.97 -3.8877 -0.9969 3119810 ChemDiv3_007549 CCc1ccc(NC(=S)N(CCCN2CCCC2)Cc3ccco3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H04 compound treatment -7.0E-4 -6.91E-4 -0.09 0.0018 0.00269 0.39 0.2116 0.524 3028035 ChemDiv3_007550 CN(Cc1ccccc1)c2nc3n(C)c(=O)n(C)c(=O)c3n2CCSc4nc5ccccc5o4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H05 compound treatment -0.0267 -0.0267 -3.61 -0.0252 -0.0243 -3.55 -5.0668 -1.0 3119811 ChemDiv3_007551 Clc1ccccc1NC(=S)N(CCN2CCCCCC2)Cc3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H06 compound treatment -0.0017 -0.00169 -0.23 -0.0012 -3.12E-4 -0.05 -0.1941 -0.8317 3028036 ChemDiv3_007552 COc1ccccc1CNC(=O)CCS(=O)(=O)c2cccc3nonc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H07 compound treatment 0.0401 0.0401 5.43 0.0421 0.043 6.28 8.2809 0.9974 3119812 ChemDiv3_007553 CN(C(C(=O)Nc1ccc2OCOc2c1)c3ccccc3)C(=O)/C=C\c4ccc5OCOc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H08 compound treatment -0.0026 -0.0026 -0.35 -0.0052 -0.0043 -0.63 -0.6935 -0.9625 3119813 ChemDiv3_007554 O=C(CCNS(=O)(=O)c1cccc2nsnc12)N3CCc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H09 compound treatment -0.0097 -0.0097 -1.31 -0.0092 -0.0083 -1.21 -1.7864 -0.9992 3028037 ChemDiv3_007555 CC(C)c1ccc(NC(=O)C(N2CC(=O)Nc3ccccc23)c4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H10 compound treatment 0.0654 0.0654 8.85 0.0658 0.0667 9.75 13.1513 0.9989 1434209 ChemDiv3_007556 COc1cc2CCN(C(COc3ccc(F)cc3)c2cc1OC)C(=S)Nc4cccc(C)c4C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H11 compound treatment -0.0017 -0.00169 -0.23 -0.0012 -3.12E-4 -0.05 -0.1941 -0.8317 3119814 ChemDiv3_007557 CCC(C)(N(C(=O)c1ccccn1)c2ccccc2)C(=O)NC3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H12 compound treatment 0.0034 0.0034 0.46 0.0158 0.0167 2.44 2.0505 0.8259 3028038 ChemDiv3_007558 COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c4ccccc4O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H13 compound treatment -0.011 -0.011 -1.49 -0.014 -0.0131 -1.91 -2.4067 -0.9923 3119815 ChemDiv3_007559 CCN1CCN(CC1)c2cc(C)c3cc(NC(=O)c4ccncc4)ccc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H14 compound treatment 0.0034 0.00336 0.45 -0.0042 -0.00327 -0.48 -0.0165 -0.025 3028039 ChemDiv3_007560 COC(=O)c1cn(NC(=O)Cc2ccccc2OC)c(=O)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H15 compound treatment -0.0057 -0.00569 -0.77 -0.0052 -0.00431 -0.63 -0.9903 -0.995 3119816 ChemDiv3_007561 COCCN1C(C(C(=O)N2CCN(CC2)c3ccccn3)c4ccccc4C1=O)c5ccc(F)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H16 compound treatment 0.0404 0.0404 5.47 0.0548 0.0557 8.14 9.6217 0.9813 3119817 ChemDiv3_007562 C/C(=C\c1nsc(Nc2ccc(Cl)cc2)n1)/NCc3ccc4OCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H17 compound treatment 0.0013 0.00131 0.18 8.0E-4 0.00169 0.25 0.3003 0.9866 3028040 ChemDiv3_007563 COc1ccc(cc1)C2C(C(=O)NCC3CCCO3)c4ccccc4C(=O)N2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H18 compound treatment -0.0047 -0.00469 -0.64 -0.0052 -0.00431 -0.63 -0.8946 -1.0 3119953 ChemDiv3_007564 Cc1ccc(CNC(=O)C2C3OC4(CN(Cc5cccs5)C(=O)C24)C=C3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H19 compound treatment -0.0047 -0.00469 -0.64 -0.0042 -0.00331 -0.48 -0.7912 -0.991 3119954 ChemDiv3_007565 COc1ccc(cc1)C2C(C(=O)N3CCCCC3)c4ccccc4C(=O)N2Cc5ccc(F)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H20 compound treatment -0.0017 -0.00165 -0.22 -0.0062 -0.00527 -0.77 -0.7027 -0.8761 3028095 ChemDiv3_007566 COc1cc(OC)cc(c1)C(=O)Nn2cc(C(=O)N3CCN(C)CC3)c4ccccc4c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H21 compound treatment -0.0017 -0.00169 -0.23 -0.0032 -0.00231 -0.34 -0.4007 -0.982 3028096 ChemDiv3_007567 FC(F)(F)C1(NC(=O)N2CCCCC2)Oc3ccc(Cl)cc3O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H22 compound treatment 0.0224 0.0224 3.03 0.0148 0.0157 2.29 3.766 0.9905 3028097 ChemDiv3_007568 FC(F)(F)c1cc(nc(n1)N2CCCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H23 mock treatment -7.0E-4 -6.89E-4 -0.09 -0.0012 -3.12E-4 -0.05 -0.0982 -0.9459 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 H24 positive control -0.0988 -0.0988 -13.38 -0.0973 -0.0964 -14.09 -19.4176 -0.9997 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I01 compound treatment -0.0087 -0.00869 -1.18 0.0038 0.00466 0.68 -0.3507 -0.258 3028098 ChemDiv3_007569 COc1ccc(CCNC(=O)c2n[nH]c(=O)c3ccccc23)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I02 compound treatment -0.0037 -0.00365 -0.49 -0.0052 -0.00427 -0.62 -0.7909 -0.9933 3028099 ChemDiv3_007570 CCOC(=O)c1n[nH]c-2c1COc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I03 compound treatment 0.0574 0.0574 7.77 0.0808 0.0817 11.94 13.9352 0.9784 3028100 ChemDiv3_007571 COc1ccc(cc1)C2C(C(=O)Nc3cccc(C)n3)c4ccccc4C(=O)N2c5ccc(OC)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I04 compound treatment -0.0146 -0.0146 -1.98 -0.0132 -0.0123 -1.8 -2.6687 -0.9989 3119955 ChemDiv3_007572 CC1CCN(CCCNC(=O)Cn2c(C)cc3ccccc3c2=O)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I05 compound treatment -0.0047 -0.00469 -0.64 -0.0062 -0.00531 -0.78 -0.9979 -0.995 3028101 ChemDiv3_007573 COc1ccc(cc1)C2C(CCC(=O)N2c3ccc(OC)cc3)C(=O)N4CC(C)CC(C)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I06 compound treatment -0.0037 -0.00369 -0.5 -0.0032 -0.00231 -0.34 -0.5922 -0.9818 3119956 ChemDiv3_007574 CCc1ccc(NC(=O)CCCN2C(C)CC(C)(C)NC2=S)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I07 compound treatment -0.0057 -0.00569 -0.77 -0.0042 -0.00327 -0.48 -0.8828 -0.9737 3119957 ChemDiv3_007575 CCN(C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12)c3ccc(CC)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I08 compound treatment 0.0354 0.0354 4.79 0.0428 0.0437 6.38 7.9033 0.99 3028102 ChemDiv3_007576 CCOC(=O)N1CCC(CC1)NC(=O)c2cc(Sc3ccc(Cl)cc3)nc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I09 compound treatment 3.0E-4 3.12E-4 0.04 -2.0E-4 6.88E-4 0.1 0.1009 0.9259 3119958 ChemDiv3_007577 O=C(NC1CCCCC1)C2C3N(CCc4ccccc34)C(=O)c5ccccc25 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I10 compound treatment -0.0066 -0.00665 -0.9 -0.0012 -2.72E-4 -0.04 -0.6648 -0.7376 3119959 ChemDiv3_007578 CCCCN1C(C(=O)NC2CCCCC2)C3(OC4C=C3)C(C4C(=O)Nc5ccc(cc5)C(C)C)C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I11 compound treatment 0.0023 0.00231 0.31 0.0038 0.00469 0.68 0.7054 0.9369 3028103 ChemDiv3_007579 COc1ccc(cc1)N(C)C(=O)c2cc3c(=O)oc4ccccc4c3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I12 compound treatment 3.0E-4 3.09E-4 0.04 0.0018 0.00269 0.39 0.3073 0.7781 3119960 ChemDiv3_007580 Cn1c(C(=O)O)c(CC(=O)NCc2cccnc2)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I13 compound treatment -0.0347 -0.0347 -4.7 -0.0333 -0.0324 -4.73 -6.6694 -1.0 3028104 ChemDiv3_007581 CC1CC(C)CN(CCCNC(=O)c2cnc(Nc3ccc(C)c(Cl)c3)c4ccccc24)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I14 compound treatment -0.0087 -0.00869 -1.18 -0.0102 -0.0093 -1.36 -1.793 -0.9974 1310972 ChemDiv3_007582 Fc1ccc(CC(=O)N2CC(=O)Nc3ccc(F)cc3C2c4ccc(F)cc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I15 compound treatment -0.0196 -0.0196 -2.65 -0.0182 -0.0173 -2.53 -3.6639 -0.9997 3119961 ChemDiv3_007583 Cc1ccc(CNC(=O)CCC(=O)Nc2ccc3nc(cc(C)c3c2)N4CCCCC4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I16 compound treatment -0.0057 -0.00569 -0.77 -0.0052 -0.00431 -0.63 -0.9903 -0.995 1525579 ChemDiv3_007584 CCCCC(=O)Nc1c2CS(=O)Cc2nn1C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I17 compound treatment 0.0014 0.0014 0.19 0.0018 0.0027 0.39 0.4127 0.9436 3119962 ChemDiv3_007585 CCOC(=O)CSc1cc(=O)n(CC)c2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I18 compound treatment -7.0E-4 -6.91E-4 -0.09 8.0E-4 0.00169 0.25 0.1082 0.4104 1682890 ChemDiv3_007586 CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nnc(o2)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I19 compound treatment -0.0077 -0.0077 -1.04 -0.0032 -0.0023 -0.34 -0.975 -0.8901 3119963 ChemDiv3_007587 COC(=O)c1cc2COc3ccccc3-c2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I20 compound treatment -7.0E-4 -6.91E-4 -0.09 -0.0012 -3.12E-4 -0.05 -0.0984 -0.9455 3119964 ChemDiv3_007588 Fc1cccc(NC(=O)CN2C(=O)C3C4CC(C=C4)C3C2=O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I21 compound treatment -0.0047 -0.00469 -0.64 -0.0042 -0.00331 -0.48 -0.7912 -0.991 3028105 ChemDiv3_007589 O=c1n2CCCCCc2nc3ccc(NC(=S)NCc4ccccn4)cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I22 compound treatment 0.0043 0.00431 0.58 8.0E-4 0.00169 0.25 0.5869 0.9266 3119965 ChemDiv3_007590 CC1CC(C)(C)NC(=S)N1CC(=O)NCc2ccc3OCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I23 mock treatment 0.0023 0.00231 0.31 -2.0E-4 6.88E-4 0.1 0.2921 0.8896 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 I24 positive control -0.0968 -0.0968 -13.1 -0.0983 -0.0974 -14.23 -19.3295 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J01 compound treatment 3.0E-4 3.09E-4 0.04 -2.0E-4 6.88E-4 0.1 0.1007 0.9246 3028106 ChemDiv3_007591 O=S(=O)(N1CCCCCC1)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J02 compound treatment -0.0037 -0.0037 -0.5 -0.0042 -0.0033 -0.48 -0.6954 -0.9998 3119966 ChemDiv3_007592 CCOC(=O)c/1cc2c(=O)n3ccccc3nc2n(Cc4ccco4)\c1=N/C(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J03 compound treatment -0.0156 -0.0156 -2.11 -0.0062 -0.0053 -0.77 -2.0412 -0.9074 3119967 ChemDiv3_007593 CCc1ccc(NC(=S)N(Cc2cccs2)C3CCCC3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J04 compound treatment 0.0023 0.00231 0.31 0.0038 0.00469 0.68 0.7054 0.9369 3028107 ChemDiv3_007594 Cc1nnc(NN2CCOCC2)[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J05 compound treatment -0.0316 -0.0316 -4.28 -0.0302 -0.0293 -4.28 -6.0524 -1.0 3119968 ChemDiv3_007595 CCOC(=O)N1CCN(CC1)c2cc(NCCC(=O)O)c3C(=O)c4ccccc4-c5onc2c53 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J06 compound treatment 0.0013 0.00131 0.18 8.0E-4 0.00169 0.25 0.2997 0.9869 3028108 ChemDiv3_007596 O=C(CCS(=O)(=O)c1cccc2nonc12)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J07 compound treatment 0.0284 0.0284 3.84 0.0308 0.0317 4.63 5.9934 0.9957 3119969 ChemDiv3_007597 COc1ccc(NC(=O)C(N(C)C(=O)Cc2c[nH]c3ccccc23)c4ccc(OC)cc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J08 compound treatment 0.0034 0.0034 0.46 0.0028 0.0037 0.54 0.7074 0.9968 3028109 ChemDiv3_007598 CC1CCN(CC1)C(=O)CCNS(=O)(=O)c2cccc3nsnc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J09 compound treatment 0.0044 0.0044 0.6 0.0068 0.0077 1.12 1.2164 0.9558 3119970 ChemDiv3_007599 CN(C(C(=O)NC1CCCC1)c2ccc(Cl)cc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J10 compound treatment 4.0E-4 3.99E-4 0.05 8.0E-4 0.0017 0.25 0.2136 0.8414 1345440 ChemDiv3_007600 CC(C)(C)NS(=O)(=O)c1cccc2nsnc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J11 compound treatment 0.0033 0.00331 0.45 8.0E-4 0.00169 0.25 0.4915 0.9607 3119971 ChemDiv3_007601 O=C(NC1CCCC1)C2(CCCCC2)N(Cc3cccs3)C(=O)c4ccc5OCOc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J12 compound treatment 0.0024 0.0024 0.32 -0.0032 -0.0023 -0.34 -0.0082 -0.0175 3028110 ChemDiv3_007602 Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)Nc3nc4ccccc4s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J13 compound treatment -0.0186 -0.0186 -2.52 -0.0192 -0.0183 -2.67 -3.6715 -0.9995 3119972 ChemDiv3_007603 CCN1CCN(CC1)c2cc(C)c3cc(NC(=O)CC4CCCCC4)ccc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J14 compound treatment 0.0234 0.0234 3.17 0.0288 0.0297 4.34 5.3081 0.988 3028111 ChemDiv3_007604 COC(=O)c1cn(NC(=O)CCC2CCCC2)c(=O)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J15 compound treatment 3.0E-4 3.09E-4 0.04 8.0E-4 0.00169 0.25 0.204 0.8154 3119973 ChemDiv3_007605 COCCN1C(C(C(=O)NCC2COc3ccccc3O2)c4ccccc4C1=O)c5ccc(F)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J16 compound treatment 0.0681 0.0681 9.22 0.0721 0.073 10.67 14.0606 0.9974 3028112 ChemDiv3_007606 CCN/C(=C/c1nsc(Nc2ccc(Cl)c(Cl)c2)n1)/C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J17 compound treatment 3.0E-4 3.09E-4 0.04 0.0018 0.00269 0.39 0.3073 0.7781 3119974 ChemDiv3_007607 COc1ccc(cc1)C2C(C(=O)NCCc3ccc(OC)c(OC)c3)c4ccccc4C(=O)N2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J18 compound treatment 0.0013 0.00131 0.18 0.0028 0.00369 0.54 0.5063 0.8926 3119975 ChemDiv3_007608 O=C(NC1CCCCC1)C2C3OC4(CN(Cc5cccs5)C(=O)C24)C=C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J19 compound treatment -0.0127 -0.0127 -1.72 -0.0092 -0.0083 -1.21 -2.0735 -0.9854 3028113 ChemDiv3_007609 CC(C)c1ccc(NC(=O)NC2(Oc3ccccc3O2)C(F)(F)F)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J20 compound treatment 0.0141 0.0141 1.91 0.0101 0.011 1.61 2.4859 0.9963 3119976 ChemDiv3_007610 CCN(CC)c1cc(C)c2cc(NC(=O)c3ccc(Br)c(OC)c3)ccc2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J21 compound treatment 0.0043 0.00431 0.58 0.0028 0.00369 0.54 0.7935 0.9992 3028114 ChemDiv3_007611 CCOC(=O)c/1cc2c(=O)n3ccccc3nc2n(C)\c1=N/C(=O)\C=C\c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J22 compound treatment 0.0034 0.0034 0.46 0.0048 0.0057 0.83 0.9141 0.9609 3119977 ChemDiv3_007612 FC(F)(F)c1cc(nc(n1)N2CCN(CC2)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J23 mock treatment 0.0013 0.00131 0.18 -2.0E-4 6.93E-4 0.1 0.1969 0.9647 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 J24 positive control -0.0978 -0.0978 -13.24 -0.0993 -0.0984 -14.38 -19.5285 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K01 compound treatment 0.0013 0.00131 0.18 0.0058 0.00666 0.97 0.8132 0.8224 3120116 ChemDiv3_007613 O=C(NCCC1=CCCCC1)c2n[nH]c(=O)c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K02 compound treatment 0.0134 0.0134 1.81 0.0158 0.0167 2.44 3.0078 0.9894 3028115 ChemDiv3_007614 CCOC(=O)c1sc2nc3CCCCn3c(=O)c2c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K03 compound treatment -0.0027 -0.00269 -0.36 -0.0022 -0.00131 -0.19 -0.3932 -0.9551 3120117 ChemDiv3_007615 COc1ccc(cc1)C2C(C(=O)N3CC(C)CC(C)C3)c4ccccc4C(=O)N2c5ccc(OC)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K04 compound treatment 3.0E-4 3.12E-4 0.04 -2.0E-4 6.88E-4 0.1 0.1009 0.9259 3028116 ChemDiv3_007616 CC1CC(C)(C)NC(=S)N1CCC(=O)Nc2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K05 compound treatment -0.0097 -0.00969 -1.31 -0.0082 -0.00731 -1.07 -1.6831 -0.9948 3120118 ChemDiv3_007617 COc1ccc(cc1)C2C(CCC(=O)N2c3ccc(OC)cc3)C(=O)NCCCN4CCCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K06 compound treatment 0.0023 0.00231 0.31 8.0E-4 0.00169 0.25 0.3954 0.9931 3028117 ChemDiv3_007618 CC1CC(C)(C)NC(=S)N1CCCC(=O)N2CCN(CC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K07 compound treatment -0.0087 -0.00869 -1.18 -0.0092 -0.00831 -1.21 -1.6907 -0.9999 3120119 ChemDiv3_007619 CCn1cc(C(=O)NCCC(C)C)c2cc(OC)c(OC)cc2c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K08 compound treatment 0.0273 0.0273 3.7 0.0318 0.0327 4.78 5.9914 0.9919 3120120 ChemDiv3_007620 Clc1ccc(Sc2cc(C(=O)N3CCC4(CC3)OCCO4)c5ccccc5n2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K09 compound treatment 3.0E-4 3.09E-4 0.04 0.0018 0.00269 0.39 0.3073 0.7781 3028118 ChemDiv3_007621 COc1ccc(cc1O)c2c(C(=O)O)c3cc(OC)c(OC)cc3c(=O)n2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K10 compound treatment -0.0027 -0.00269 -0.36 -0.0022 -0.00131 -0.19 -0.3932 -0.9551 3120121 ChemDiv3_007622 CCOc1ccc(NC(=O)C2C3OC4(C=C3)C(N(C(C)C)C(=O)C24)C(=O)NC5CCCCC5C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K11 compound treatment 0.0234 0.0234 3.17 0.0228 0.0237 3.46 4.6883 0.999 3028119 ChemDiv3_007623 CN(C(=O)c1cc2c(=O)oc3ccccc3c2s1)c4cccc(C)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K12 compound treatment 0.0013 0.00131 0.18 0.0018 0.00269 0.39 0.403 0.9354 3120122 ChemDiv3_007624 CC1CC(C)CN(CCCNC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K13 compound treatment -0.0027 -0.00269 -0.36 -0.0022 -0.00131 -0.19 -0.3932 -0.9551 3028120 ChemDiv3_007625 CCN1CCN(CC1)C(=O)Cc2c([nH]c3ccccc23)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K14 compound treatment 0.0023 0.00231 0.31 8.0E-4 0.00169 0.25 0.3954 0.9931 1389024 ChemDiv3_007626 CCCC(=O)N1CC(=O)Nc2ccc(C)cc2C1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K15 compound treatment -0.0086 -0.00865 -1.17 -0.0082 -0.00727 -1.06 -1.5794 -0.9988 3028121 ChemDiv3_007627 COc1ccc2cc(C#N)c(Cl)nc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K16 compound treatment 0.0023 0.00231 0.31 8.0E-4 0.00169 0.25 0.3956 0.9932 1517473 ChemDiv3_007628 CC(C)(C)C(=O)Nc1c2CS(=O)Cc2nn1c3cccc(Cl)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K17 compound treatment 0.0013 0.0013 0.18 0.0038 0.0047 0.69 0.6097 0.8605 3028122 ChemDiv3_007629 Clc1cccc(NC(=O)c2ccc3c(Cl)c4CCCCc4nc3c2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K18 compound treatment 0.0534 0.0534 7.23 0.0508 0.0517 7.55 10.4529 0.9998 1180917 ChemDiv3_007630 CCCCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nnc(o2)c3ccc(Cl)s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K19 compound treatment -0.0156 -0.0156 -2.11 -0.0142 -0.0133 -1.94 -2.8677 -0.9991 3028123 ChemDiv3_007631 Cc1ccc2cc3c(NCc4ccc(F)cc4Cl)n[nH]c3nc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K20 compound treatment -7.0E-4 -6.91E-4 -0.09 -0.0022 -0.00131 -0.19 -0.2017 -0.9455 3120123 ChemDiv3_007632 O=C(CN1C(=O)C2C3CC(C=C3)C2C1=O)NC4CCCc5ccccc45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K21 compound treatment 0.0013 0.00131 0.18 -0.0012 -3.12E-4 -0.05 0.0931 0.5085 3120124 ChemDiv3_007633 O=c1n2CCCCCc2nc3ccc(NC(=S)N4CCCC4)cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K22 compound treatment 0.0023 0.00231 0.31 0.0028 0.00369 0.54 0.6021 0.9665 3028124 ChemDiv3_007634 Fc1ccc(cc1)S(=O)(=O)N2CCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K23 mock treatment -0.0017 -0.00169 -0.23 8.0E-4 0.00169 0.25 0.0131 0.039 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 K24 positive control -0.0977 -0.0977 -13.23 -0.0972 -0.0963 -14.07 -19.302 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L01 compound treatment -0.0047 -0.00469 -0.64 -0.0052 -0.00431 -0.63 -0.8946 -1.0 3028125 ChemDiv3_007635 Brc1ccc(s1)S(=O)(=O)N2CCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L02 compound treatment -0.0156 -0.0156 -2.11 -0.0162 -0.0153 -2.24 -3.0744 -0.9996 1281251 ChemDiv3_007636 CCCC(=O)Oc1c(Sc2ccccc2)c(C)nn1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L03 compound treatment -0.0156 -0.0156 -2.11 -0.0182 -0.0173 -2.53 -3.281 -0.996 3120125 ChemDiv3_007637 Cc1cccc(NC(=S)N(CCN2CCCCCC2)Cc3cccs3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L04 compound treatment -0.0027 -0.00269 -0.36 -0.0012 -3.12E-4 -0.05 -0.2898 -0.7895 1420486 ChemDiv3_007638 O=c1cnnc(Nc2ccccc2)[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L05 compound treatment -0.0157 -0.0157 -2.13 -0.0092 -0.0083 -1.21 -2.3607 -0.9646 3120126 ChemDiv3_007639 C=CCN(C(C(=O)Nc1ccc2OCCOc2c1)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L06 compound treatment -0.0027 -0.00265 -0.36 -0.0082 -0.00727 -1.06 -1.0051 -0.8962 3028126 ChemDiv3_007640 Clc1ccc(CNC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L07 compound treatment -0.0067 -0.00669 -0.91 -0.0102 -0.0093 -1.36 -1.6016 -0.9805 3028179 ChemDiv3_007641 COc1ccc(NC(=O)C(N(C)C(=O)c2ccc(=O)[nH]c2)c3ccc(C)cc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L08 compound treatment -0.0096 -0.0096 -1.3 -0.0072 -0.0063 -0.92 -1.5702 -0.9858 3028180 ChemDiv3_007642 Cc1ccc(CNC(=O)C2(O)N(C(=O)Nc3ccccc32)c4ccc(C)c(C)c4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L09 compound treatment 0.0163 0.0163 2.21 0.0078 0.0087 1.27 2.4589 0.9657 3028181 ChemDiv3_007643 CCN(C(C(=O)NC1CCCC1)c2ccccc2)c3cccc(C)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L10 compound treatment -0.0246 -0.0246 -3.33 -0.0262 -0.0253 -3.7 -4.969 -0.9986 3028182 ChemDiv3_007644 Cc1c(Cl)cccc1NS(=O)(=O)c2cccc3nsnc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L11 compound treatment -0.0027 -0.00269 -0.36 -0.0042 -0.00331 -0.48 -0.5998 -0.9902 3028183 ChemDiv3_007645 CC(=O)NC1(CCCCC1)C(=O)NC2CCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L12 compound treatment -0.0026 -0.0026 -0.35 -0.0052 -0.0043 -0.63 -0.6935 -0.9625 3028184 ChemDiv3_007646 CN(C1CCCCC1)C(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L13 compound treatment -0.0076 -0.0076 -1.03 -0.0062 -0.0053 -0.77 -1.2754 -0.9902 3120127 ChemDiv3_007647 CCN1CCN(CC1)c2cc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L14 compound treatment 3.0E-4 3.09E-4 0.04 -2.0E-4 6.88E-4 0.1 0.1007 0.9246 3028185 ChemDiv3_007648 COC(=O)c1cn(NC(=O)C2CCCCC2)c(=O)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L15 compound treatment 0.0113 0.0113 1.53 0.0148 0.0157 2.29 2.7034 0.9806 3120128 ChemDiv3_007649 COCCN1C(C(C(=O)Nc2ccc(cc2)C(C)C)c3ccccc3C1=O)c4ccc(F)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L16 compound treatment 0.0514 0.0514 6.96 0.0358 0.0367 5.36 8.7117 0.9917 3028186 ChemDiv3_007650 COc1ccc(CN/C(=C/c2nsc(Nc3ccc(F)cc3)n2)/C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L17 compound treatment -0.0037 -0.00369 -0.5 -0.0052 -0.00431 -0.63 -0.7988 -0.9934 3120129 ChemDiv3_007651 COc1ccc(cc1)C2C(C(=O)NCc3ccccn3)c4ccccc4C(=O)N2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L18 compound treatment -0.0037 -0.00369 -0.5 -0.0052 -0.00431 -0.63 -0.7988 -0.9934 3120130 ChemDiv3_007652 O=C(NCCCN1CCOCC1)C2C3OC4(CN(Cc5cccs5)C(=O)C24)C=C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L19 compound treatment 0.0134 0.0134 1.81 0.0178 0.0187 2.73 3.2144 0.9802 3028187 ChemDiv3_007653 FC(F)(F)C1(NC(=O)NCc2ccccc2)Oc3ccccc3O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L20 compound treatment -0.007 -0.007 -0.95 0.0281 0.029 4.24 2.3258 0.5357 3120131 ChemDiv3_007654 CCN(CC)c1cc(C)c2cc(NC(=O)/C(=C\c3ccccc3)/C)ccc2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L21 compound treatment -0.0047 -0.00469 -0.64 -0.0042 -0.00331 -0.48 -0.7912 -0.991 3028188 ChemDiv3_007655 CCOC(=O)c/1cc2c(=O)n3ccccc3nc2n(C)\c1=N/C(=O)c4cccc(C)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L22 compound treatment -0.0346 -0.0346 -4.68 -0.0322 -0.0313 -4.57 -6.5462 -0.9999 3120132 ChemDiv3_007656 CN(Cc1ccccc1)c2nc(cc(n2)C(F)(F)F)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L23 mock treatment -0.0027 -0.00269 -0.36 -0.0012 -3.12E-4 -0.05 -0.2898 -0.7895 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 L24 positive control -0.0967 -0.0967 -13.09 -0.0962 -0.0953 -13.92 -19.103 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M01 compound treatment -0.0027 -0.00269 -0.36 -0.0042 -0.00331 -0.48 -0.5998 -0.9902 3120133 ChemDiv3_007657 CCN1CCN(CCCNC(=O)c2n[nH]c(=O)c3ccccc23)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M02 compound treatment -0.0136 -0.0136 -1.84 -0.0152 -0.0143 -2.09 -2.7796 -0.998 3028189 ChemDiv3_007658 Cc1cc(NC2CCCCC2)nc3ccc(N)cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M03 compound treatment -0.0067 -0.00669 -0.91 -0.0072 -0.00631 -0.92 -1.2926 -1.0 3120134 ChemDiv3_007659 COc1ccc(cc1)C2C(C(=O)NCc3cccnc3)c4ccccc4C(=O)N2c5ccc(OC)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M04 compound treatment 0.0013 0.00131 0.18 -2.0E-4 6.93E-4 0.1 0.1969 0.9647 3028190 ChemDiv3_007660 COc1ccc(CCNC(=O)CCN2C(C)CC(C)(C)NC2=S)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M05 compound treatment 0.0134 0.0134 1.81 0.0088 0.0097 1.42 2.2846 0.9925 3120135 ChemDiv3_007661 COc1ccc(CCNC(=O)Cn2ccc3ccccc3c2=O)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M06 compound treatment 3.0E-4 3.09E-4 0.04 -0.0012 -3.12E-4 -0.05 -0.0027 -0.043 3120136 ChemDiv3_007662 CC1CC(C)(C)NC(=S)N1CCCC(=O)NCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M07 compound treatment 0.0174 0.0174 2.36 0.0158 0.0167 2.44 3.3907 0.9998 3028191 ChemDiv3_007663 COc1ccc(CNC(=O)Cn2ccc3ccccc3c2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M08 compound treatment 0.0124 0.0124 1.68 0.0138 0.0147 2.15 2.7054 0.9926 3120137 ChemDiv3_007664 Fc1ccc(Sc2cc(C(=O)NCc3ccccn3)c4ccccc4n2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M09 compound treatment 0.0324 0.0324 4.39 0.0328 0.0337 4.92 6.5829 0.9983 3028192 ChemDiv3_007665 Cc1ccc(Nc2ncc(C(=O)NCCC3=CCCCC3)c4ccccc24)cc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M10 compound treatment 0.0204 0.0204 2.76 0.0218 0.0227 3.32 4.2978 0.9959 1477396 ChemDiv3_007666 CCSc1ncnc2n(cc(c3ccccc3)c12)c4cccc(F)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M11 compound treatment -0.0196 -0.0196 -2.65 -0.0122 -0.0113 -1.65 -3.044 -0.974 3117848 ChemDiv3_007667 CC(C)CCNC(=O)c1cc2c(=O)oc3ccccc3c2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M12 compound treatment -7.0E-4 -6.91E-4 -0.09 -2.0E-4 6.88E-4 0.1 0.0049 0.0359 3028193 ChemDiv3_007668 CC(C)c1ccc(cc1)N(C)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M13 compound treatment 0.0164 0.0164 2.22 0.0198 0.0207 3.02 3.7082 0.9884 3117849 ChemDiv3_007669 COc1ccccc1NC(=O)c2cnc(Nc3ccc(C)c(Cl)c3)c4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M14 compound treatment 0.0144 0.0144 1.95 0.0188 0.0197 2.88 3.4135 0.982 1453585 ChemDiv3_007670 Cc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)c4ccc(C)c(C)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M15 compound treatment -6.0E-4 -6.01E-4 -0.08 -0.0032 -0.0023 -0.34 -0.2954 -0.8535 1354186 ChemDiv3_007671 COc1ccc2nc3sc(cc3cc2c1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M16 compound treatment -0.0077 -0.00769 -1.04 -0.0072 -0.00631 -0.92 -1.3884 -0.9982 1356549 ChemDiv3_007672 Clc1cccc(c1)n2nc3CS(=O)Cc3c2NC(=O)c4cccc(Br)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M17 compound treatment -0.0046 -0.00465 -0.63 -0.0032 -0.0023 -0.34 -0.6831 -0.9569 3117850 ChemDiv3_007673 CCn1c(=O)cc(SCC(=O)NCCc2ccc(C)cc2)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M18 compound treatment -0.0076 -0.00765 -1.04 -0.0082 -0.00727 -1.06 -1.4837 -0.9999 3117851 ChemDiv3_007674 CCc1nnc(NC(=O)c2ccc(cc2)S(=O)(=O)N(C)c3ccccc3)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M19 compound treatment 0.0024 0.00236 0.32 0.0038 0.0047 0.69 0.7112 0.9394 3028194 ChemDiv3_007675 COC(=O)CSc1cc(Cl)nc2ccc(C)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M20 compound treatment -0.0027 -0.00269 -0.36 -0.0052 -0.00431 -0.63 -0.7031 -0.9661 3117852 ChemDiv3_007676 O=C(CN1C(=O)C2C3CC(C=C3)C2C1=O)NCCN4CCCc5ccccc45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M21 compound treatment -0.0017 -0.00169 -0.23 -0.0032 -0.00231 -0.34 -0.4007 -0.982 3028195 ChemDiv3_007677 O=c1n2CCCCCc2nc3ccc(NC(=S)NCC4CCCO4)cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M22 compound treatment -0.0326 -0.0326 -4.41 -0.0352 -0.0343 -5.01 -6.6647 -0.998 1876488 ChemDiv3_007678 CC(C)Cc1ccc(cc1)S(=O)(=O)N2CC(C)CC(C)C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M23 mock treatment 3.0E-4 3.09E-4 0.04 -2.0E-4 6.93E-4 0.1 0.1012 0.9236 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 M24 positive control -0.0977 -0.0977 -13.23 -0.1 -0.0991 -14.48 -19.5913 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N01 compound treatment -0.0527 -0.0527 -7.13 -0.0502 -0.0493 -7.2 -10.1385 -1.0 3028196 ChemDiv3_007679 O=S(=O)(N1CCc2ccccc12)c3ccc(cc3)C4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N02 compound treatment -0.0226 -0.0226 -3.06 -0.0232 -0.0223 -3.26 -4.4676 -0.9995 1535908 ChemDiv3_007680 Cc1nn(c(OC(=O)c2cccs2)c1Sc3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N03 compound treatment -0.0197 -0.0197 -2.67 -0.0202 -0.0193 -2.82 -3.8801 -0.9996 3117853 ChemDiv3_007681 CCc1ccccc1NC(=S)N(CCN(C)C)Cc2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N04 compound treatment -0.0157 -0.0157 -2.13 -0.0142 -0.0133 -1.94 -2.8773 -0.999 1505679 ChemDiv3_007682 Cc1ccc2n(CCC#N)c3CC[N+](C)(C)Cc3c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N05 compound treatment 0.0113 0.0113 1.53 0.0108 0.0117 1.71 2.2902 0.9985 3117854 ChemDiv3_007683 CCN(C(C(=O)Nc1ccc2OCCOc2c1)c3ccccc3)c4cccc(C)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N06 compound treatment -0.0047 -0.00469 -0.64 -0.0042 -0.00331 -0.48 -0.7912 -0.991 3028197 ChemDiv3_007684 CN(C(=O)CCS(=O)(=O)c1cccc2nonc12)c3cc(C)ccc3C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N07 compound treatment -0.0127 -0.0127 -1.72 -0.0132 -0.0123 -1.8 -2.4868 -0.9998 3117855 ChemDiv3_007685 COc1ccc(NC(=O)C(NC(=O)c2ccc(=O)[nH]c2)c3ccc(C)cc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N08 compound treatment -0.0047 -0.00469 -0.64 -0.0062 -0.00531 -0.78 -0.9979 -0.995 3117856 ChemDiv3_007686 OC1(N(C(=O)Nc2ccccc21)c3c(F)cccc3F)C(=O)NCc4ccc5OCOc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N09 compound treatment 0.0044 0.0044 0.6 0.0038 0.0047 0.69 0.9065 0.9975 3028198 ChemDiv3_007687 CN(C(C(=O)NC1CCCCC1)c2ccc(C)cc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N10 compound treatment -0.0416 -0.0416 -5.63 -0.0432 -0.0423 -6.18 -8.3527 -0.9989 3117857 ChemDiv3_007688 CCCCN(Cc1ccccc1)S(=O)(=O)c2cccc3nsnc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N11 compound treatment -0.0027 -0.00269 -0.36 -0.0032 -0.00231 -0.34 -0.4965 -0.9993 3028199 ChemDiv3_007689 CC(=O)N(Cc1ccco1)C2(CCCCC2)C(=O)NC3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N12 compound treatment 0.0113 0.0113 1.53 0.0118 0.0127 1.86 2.3935 0.9954 3117858 ChemDiv3_007690 COc1ccc(cc1)N2CCN(CC2)C(=O)CNC(=O)Cn3c(C)cc4ccccc4c3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N13 compound treatment 0.0451 0.0451 6.11 0.0438 0.0447 6.53 8.9351 0.9994 3117859 ChemDiv3_007691 COc1ccc(C(=O)Nc2ccc3nc(cc(C)c3c2)N4CCN(CC4)c5ncccn5)c(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N14 compound treatment 3.0E-4 3.09E-4 0.04 -0.0032 -0.00231 -0.34 -0.2093 -0.6148 3028200 ChemDiv3_007692 COC(=O)c1cn(NC(=O)C2CCCO2)c(=O)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N15 compound treatment -0.0167 -0.0167 -2.26 -0.0172 -0.0163 -2.38 -3.283 -0.9997 3117860 ChemDiv3_007693 COCCN1C(C(C(=O)NCCCN2CCC(C)CC2)c3ccccc3C1=O)c4ccc(F)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N16 compound treatment 0.0524 0.0524 7.09 0.0871 0.088 12.86 14.1075 0.9607 3028201 ChemDiv3_007694 C/C(=C\c1nsc(Nc2ccccc2)n1)/NCc3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N17 compound treatment -0.0017 -0.00169 -0.23 -0.0032 -0.00231 -0.34 -0.4007 -0.982 3117861 ChemDiv3_007695 CCCCN(C)C(=O)C1C(N(C)C(=O)c2ccccc12)c3ccc(OC)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N18 compound treatment -7.0E-4 -6.91E-4 -0.09 -0.0022 -0.00131 -0.19 -0.2017 -0.9455 3117862 ChemDiv3_007696 Clc1ccccc1CN2CC3(OC4C=C3)C(C4C(=O)NC5CC5)C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N19 compound treatment -0.0017 -0.00169 -0.23 -0.0022 -0.00131 -0.19 -0.2974 -0.9961 3028202 ChemDiv3_007697 COc1ccc(CCNC(=O)NC2(Oc3ccccc3O2)C(F)(F)F)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N20 compound treatment 0.0034 0.0034 0.46 0.0078 0.0087 1.27 1.224 0.9056 3117863 ChemDiv3_007698 CCc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)NCCc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N21 compound treatment 0.0013 0.00131 0.18 -2.0E-4 6.93E-4 0.1 0.1969 0.9647 3028203 ChemDiv3_007699 CCCn1/c(=N\C(=O)C(CC)c2ccccc2)/c(cc3c(=O)n4ccccc4nc13)C(=O)OCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N22 compound treatment -0.0206 -0.0206 -2.79 -0.0072 -0.0063 -0.92 -2.6231 -0.8932 3117864 ChemDiv3_007700 FC(F)(F)c1cc(nc(NCCc2ccccc2)n1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N23 mock treatment -0.0017 -0.00169 -0.23 -0.0022 -0.00131 -0.19 -0.2974 -0.9961 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 N24 positive control -0.0947 -0.0947 -12.82 -0.0982 -0.0973 -14.22 -19.1181 -0.9987 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O01 compound treatment -0.0067 -0.00669 -0.91 -0.0072 -0.00634 -0.93 -1.2957 -0.9999 3117865 ChemDiv3_007701 NC(=O)C1CCN(CC1)C(=O)c2n[nH]c(=O)c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O02 compound treatment -0.0027 -0.00269 -0.36 -0.0042 -0.00331 -0.48 -0.5998 -0.9902 3028204 ChemDiv3_007702 OC(=O)C1C(N(C2CCCC2)C(=O)c3ccccc13)c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O03 compound treatment -0.0087 -0.00869 -1.18 -0.0082 -0.00731 -1.07 -1.5874 -0.9988 3117866 ChemDiv3_007703 COc1ccc(cc1)C2C(C(=O)N3CCCCC3)c4ccccc4C(=O)N2c5ccc(OC)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O04 compound treatment -0.0037 -0.00369 -0.5 -0.0032 -0.00231 -0.34 -0.5922 -0.9818 3028205 ChemDiv3_007704 CC1CC(C)(C)NC(=S)N1CCC(=O)N2CCc3ccccc3C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O05 compound treatment -0.0047 -0.00469 -0.64 -0.0042 -0.00331 -0.48 -0.7912 -0.991 3117867 ChemDiv3_007705 O=C(Cn1ccc2ccccc2c1=O)NC3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O06 compound treatment -0.0047 -0.00469 -0.64 -0.0042 -0.00331 -0.48 -0.7912 -0.991 3117868 ChemDiv3_007706 CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc2nc3ccccc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O07 compound treatment -0.0066 -0.00665 -0.9 -0.0102 -0.0093 -1.36 -1.5977 -0.98 3028206 ChemDiv3_007707 COc1cc2c(cn(C)c(=O)c2cc1OC)C(=O)NCCC(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O08 compound treatment 0.0204 0.0204 2.76 0.0168 0.0177 2.59 3.7812 0.9995 3117869 ChemDiv3_007708 COc1ccc(CCNC(=O)c2cc(Sc3ccc(F)cc3)nc4ccccc24)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O09 compound treatment -0.0036 -0.0036 -0.49 -0.0112 -0.0103 -1.51 -1.4091 -0.8906 3117870 ChemDiv3_007709 Cc1ccc(Nc2ncc(C(=O)N3CCCCCC3)c4ccccc24)cc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O10 compound treatment 0.0144 0.0144 1.95 0.0138 0.0147 2.15 2.8969 0.9988 1167034 ChemDiv3_007710 COc1ccccc1n2cc(c3ccccc3)c4c(SCC(C)C)ncnc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O11 compound treatment -0.0037 -0.00369 -0.5 -0.0052 -0.00431 -0.63 -0.7988 -0.9934 3118007 ChemDiv3_007711 CCN(C(=O)c1coc(=O)c2ccccc12)c3cc(OC)ccc3OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O12 compound treatment 0.0344 0.0344 4.66 0.0318 0.0327 4.78 6.6711 0.9999 3028207 ChemDiv3_007712 COc1ccc(cc1)n2nc(C(=O)NCC(=O)Nc3cccc(OC)c3)c4ccccc4c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O13 compound treatment 0.0043 0.00431 0.58 0.0028 0.00369 0.54 0.7935 0.9992 3118008 ChemDiv3_007713 CCN(C(=O)c1cc2c(=O)oc3ccccc3c2s1)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O14 compound treatment -0.0037 -0.00369 -0.5 -0.0072 -0.00631 -0.92 -1.0055 -0.9586 1720471 ChemDiv3_007714 CC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O15 compound treatment 0.0074 0.00736 1.0 0.0048 0.00566 0.83 1.289 0.9957 3028208 ChemDiv3_007715 O=C(NC1CCCCC1)c2cc3c(=O)[nH]c4ccccc4c3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O16 compound treatment -0.0047 -0.00469 -0.64 -0.0062 -0.00531 -0.78 -0.9979 -0.995 1267933 ChemDiv3_007716 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2c3CS(=O)Cc3nn2C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O17 compound treatment -0.0136 -0.0136 -1.84 -0.0132 -0.0123 -1.8 -2.573 -0.9999 3028263 ChemDiv3_007717 COc1cc(NC(=O)c2ccc3c(c4CCCCc4nc3c2)n5ccnc5)cc(OC)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O18 compound treatment -0.0046 -0.00465 -0.63 -0.0082 -0.00727 -1.06 -1.1965 -0.9688 3028264 ChemDiv3_007718 CCc1nnc(NC(=O)c2ccc(cc2)S(=O)(=O)N3CCCC3)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O19 compound treatment -0.0057 -0.00574 -0.78 -0.0072 -0.00631 -0.92 -1.2017 -0.9964 3028265 ChemDiv3_007719 CN(C1CCCCC1)C(=O)c2ccc3c(=O)n4CCCCCc4nc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O20 compound treatment -0.0047 -0.00469 -0.64 -0.0082 -0.00734 -1.07 -1.2076 -0.9687 3028266 ChemDiv3_007720 CC1Cc2ccccc2N1C(=O)CCN3C(=O)C4C5CC(C=C5)C4C3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O21 compound treatment -0.0047 -0.00469 -0.64 -0.0042 -0.00331 -0.48 -0.7912 -0.991 3118009 ChemDiv3_007721 CCCCN(C)C(=S)Nc1ccc2nc3CCCCCn3c(=O)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O22 compound treatment -0.0597 -0.0597 -8.08 -0.0512 -0.0503 -7.35 -10.9119 -0.9989 3028267 ChemDiv3_007722 CC(C)Cc1ccc(cc1)S(=O)(=O)N2C(C)Cc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O23 mock treatment -0.0027 -0.00269 -0.36 -0.0032 -0.00231 -0.34 -0.4965 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 O24 positive control -0.0987 -0.0987 -13.36 -0.1 -0.0991 -14.48 -19.687 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P01 compound treatment -0.0637 -0.0637 -8.62 -0.0542 -0.0533 -7.79 -11.6048 -0.9987 3118010 ChemDiv3_007723 CC(C)Cc1ccc(cc1)S(=O)(=O)n2cccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P02 compound treatment -0.0027 -0.0027 -0.37 0.0088 0.0097 1.42 0.7434 0.508 1702898 ChemDiv3_007724 Cc1nn(c(OC(=O)c2ccccc2)c1Sc3ccccc3)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P03 compound treatment -0.0047 -0.00469 -0.64 -0.0052 -0.00431 -0.63 -0.8946 -1.0 3118011 ChemDiv3_007725 CCc1ccccc1NC(=S)N(CCCN2CCOCC2)Cc3ccccn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P04 compound treatment -0.0307 -0.0307 -4.16 -0.0302 -0.0293 -4.28 -5.9662 -0.9999 3028268 ChemDiv3_007726 Cc1ccc2[nH]c3CC[N+](C)(Cc4ccccc4)Cc3c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P05 compound treatment -0.0186 -0.0186 -2.52 -0.0172 -0.0163 -2.38 -3.4649 -0.9996 3118012 ChemDiv3_007727 Cc1ccc(NC(=O)C(N2CCc3ccccc23)c4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P06 compound treatment -0.0017 -0.00169 -0.23 -0.0022 -0.00131 -0.19 -0.2974 -0.9961 3118013 ChemDiv3_007728 O=C(CCS(=O)(=O)c1cccc2nsnc12)NC3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P07 compound treatment -0.0296 -0.0296 -4.01 -0.0302 -0.0293 -4.28 -5.8609 -0.9995 3028269 ChemDiv3_007729 CC(C)c1ccc(NC(=O)C(NC(=O)Cc2cccs2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P08 compound treatment -0.0057 -0.00569 -0.77 -0.0082 -0.00731 -1.07 -1.3002 -0.9871 3118014 ChemDiv3_007730 OC1(N(C(=O)Nc2ccccc21)c3ccccc3)C(=O)NC4CC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P09 compound treatment -0.0057 -0.0057 -0.77 -0.0012 -3.02E-4 -0.04 -0.5769 -0.7463 3118015 ChemDiv3_007731 O=C(NC1CCCCC1)C(N2CCc3ccccc23)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P10 compound treatment -0.0156 -0.0156 -2.11 -0.0142 -0.0133 -1.94 -2.8677 -0.9991 3028270 ChemDiv3_007732 CN(c1cccc(C)c1)S(=O)(=O)c2cccc3nsnc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P11 compound treatment -0.0077 -0.00774 -1.05 -0.0102 -0.0093 -1.36 -1.7021 -0.9917 3118016 ChemDiv3_007733 CO/C(=N\C1CCCCC1)/C(O)c2c[nH]c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P12 compound treatment -0.0057 -0.00569 -0.77 -0.0062 -0.00531 -0.78 -1.0936 -1.0 3028271 ChemDiv3_007734 Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)NCC3COc4ccccc4O3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P13 compound treatment 0.0134 0.0134 1.81 -0.0052 -0.00427 -0.62 0.8413 0.4385 3118017 ChemDiv3_007735 CC1CCN(CC1)S(=O)(=O)c2c(C)sc3ncn(CC(=O)NC4CCCC(C)C4C)c(=O)c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P14 compound treatment 0.0124 0.0124 1.68 0.0188 0.0197 2.88 3.222 0.9671 3118018 ChemDiv3_007736 COC(=O)c1cn(NC(=O)/C(=C/c2ccccc2)/C)c(=O)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P15 compound treatment -0.0067 -0.00674 -0.91 -0.0062 -0.00534 -0.78 -1.1972 -0.997 3028272 ChemDiv3_007737 COc1ccc(cc1)C2C(C(=O)NCCC3=CCCCC3)c4ccccc4C(=O)N2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P16 compound treatment 0.0034 0.0034 0.46 0.0038 0.0047 0.69 0.8107 0.9811 3118019 ChemDiv3_007738 C/C(=C\c1nsc(Nc2ccccc2)n1)/NCCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P17 compound treatment -0.0047 -0.00469 -0.64 -0.0072 -0.00631 -0.92 -1.1012 -0.9834 3118020 ChemDiv3_007739 COc1ccc(cc1)C2C(C(=O)N3CCCCC3)c4ccccc4C(=O)N2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P18 compound treatment -0.0156 -0.0156 -2.11 -0.0162 -0.0153 -2.24 -3.0744 -0.9996 3028273 ChemDiv3_007740 Cc1ccc(CN2CC3(OC4C=C3)C(C4C(=O)NCCc5ccc(Cl)cc5)C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P19 compound treatment -0.0077 -0.00769 -1.04 -0.0112 -0.0103 -1.51 -1.8006 -0.9838 3118021 ChemDiv3_007741 CCN(C1CCCCC1)C(=O)NC2(Oc3ccccc3O2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P20 compound treatment 0.0244 0.0244 3.3 0.0298 0.0307 4.49 5.5072 0.9887 3118022 ChemDiv3_007742 CCc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)NCC4COc5ccccc5O4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P21 compound treatment -0.0146 -0.0146 -1.98 -0.0142 -0.0133 -1.94 -2.772 -1.0 3028274 ChemDiv3_007743 CCOC(=O)c/1cc2c(=O)n3ccccc3nc2n(C(C)C)\c1=N\C(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P22 compound treatment -0.0556 -0.0556 -7.53 -0.0512 -0.0503 -7.35 -10.5194 -0.9999 3118023 ChemDiv3_007744 FC(F)(F)c1cc(nc(NC2CCCC2)n1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P23 mock treatment -0.0096 -0.00964 -1.31 -0.0092 -0.00834 -1.22 -1.7848 -0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2022 P24 positive control -0.0977 -0.0977 -13.23 -0.0992 -0.0983 -14.36 -19.5086 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A01 compound treatment 0.0016 0.0016 0.22 6.0E-4 0.00162 0.24 0.3198 0.999 3028275 ChemDiv3_007745 FC(F)(F)c1cc(nc(NCc2cccnc2)n1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A02 compound treatment 0.0456 0.0456 6.17 0.0326 0.0336 4.91 7.8378 0.9936 3118024 ChemDiv3_007746 Clc1cccc(/C=C\2/Cc3ccccc3C2=O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A03 compound treatment -0.0034 -0.00337 -0.46 -0.0044 -0.00341 -0.5 -0.6757 -0.999 3118025 ChemDiv3_007747 CC1(CC2CC(C)(C)C1)CN2c3nc(cc(n3)C(F)(F)F)c4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A04 compound treatment 0.0076 0.0076 1.03 0.0026 0.00362 0.53 1.1008 0.9521 3028276 ChemDiv3_007748 O=C1/C(=C/c2ccc(cc2)N3CCOCC3)/Cc4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A05 compound treatment 0.0066 0.00663 0.9 6.0E-4 0.00163 0.24 0.8023 0.8646 3118026 ChemDiv3_007749 O=C(CCS(=O)(=O)c1cccs1)NC2CCCc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A06 compound treatment 0.0156 0.0156 2.11 0.0176 0.0186 2.72 3.4163 0.9922 3028277 ChemDiv3_007750 O=C/1C(CC\C1=C/c2ccc(cc2)N3CCOCC3)C4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A07 compound treatment -0.0044 -0.00437 -0.59 0.0036 0.00463 0.68 0.0593 0.066 3118027 ChemDiv3_007751 COc1ccc(cc1)C2C(CCC(=O)N2c3ccc4OCOc4c3)C(=O)NCc5ccc(F)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A08 compound treatment 0.0296 0.0296 4.01 0.0356 0.0366 5.35 6.6161 0.9899 3118028 ChemDiv3_007752 COc1ccccc1OCCn2cc(/C=C/3\Cc4ccccc4C3=O)c5ccccc25 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A09 compound treatment 0.0046 0.00463 0.63 -0.0024 -0.00137 -0.2 0.3009 0.4575 3028278 ChemDiv3_007753 CCOC(=O)N1CCN(CC1)C(=O)C2CC(=O)N(C2c3ccc(OC)cc3)c4ccc(OC)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A10 compound treatment 0.0136 0.0136 1.84 0.0116 0.0126 1.84 2.605 1.0 3118029 ChemDiv3_007754 COc1ccc(/C=C/2\CC(C/C(=C/c3ccc(OC)cc3OC)/C2=O)C(C)(C)C)c(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A11 compound treatment 0.0306 0.0306 4.14 0.0226 0.0236 3.45 5.3688 0.9959 1213232 ChemDiv3_007755 COc1cccc(NC(=O)CSc2nc3c4ccccc4[nH]c3c(=O)n2C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A12 compound treatment 0.0206 0.0206 2.79 0.0206 0.0216 3.16 4.2049 0.9981 3118030 ChemDiv3_007756 CN1C/C(=C\c2ccc(F)c(F)c2)/C(=O)\C(=C\c3ccc(F)c(F)c3)\C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A13 compound treatment 0.0146 0.0146 1.98 0.0096 0.0106 1.55 2.494 0.9928 1398001 ChemDiv3_007757 CCOc1ccc(cc1)n2c(SCC)nc3c4ccccc4[nH]c3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A14 compound treatment 0.0096 0.0096 1.3 0.0026 0.00362 0.53 1.2922 0.9214 3028279 ChemDiv3_007758 CC(C)/C=C/1\CC/C(=C\c2ccc(cc2)N(C)C)/C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A15 compound treatment -0.0264 -0.0264 -3.57 -0.0274 -0.0264 -3.85 -5.2534 -0.9993 1343294 ChemDiv3_007759 CC(NCc1nc2ccccc2n1C)C3(CC4CC5CC(C4)C3)C5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A16 compound treatment 0.0256 0.0256 3.47 0.0126 0.0136 1.99 3.857 0.9653 3028280 ChemDiv3_007760 CC(C)CCNC(=O)c1oc2ccc(cc2c1C)S(=O)(=O)N3CCC4(CC3)OCCO4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A17 compound treatment 0.0016 0.00163 0.22 -0.0014 -3.74E-4 -0.05 0.117 0.5159 3118031 ChemDiv3_007761 C=CCN1C(=O)C(CC(=O)Nc2ccccc2)N(Cc3ccccn3)C1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A18 compound treatment 0.0046 0.00463 0.63 0.0026 0.00363 0.53 0.8175 0.9965 3120677 ChemDiv3_007762 CN1C(C(C(=O)N2CCCCC2)c3ccccc3C1=O)c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A19 compound treatment 0.0366 0.0366 4.95 0.0276 0.0286 4.18 6.4597 0.9964 3028281 ChemDiv3_007763 CN1C/C(=C\c2ccc3ccccc3c2)/C(=O)\C(=C/c4cccc5ccccc45)\C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A20 compound treatment 6.0E-4 5.96E-4 0.08 -4.0E-4 6.16E-4 0.09 0.1207 0.9985 3120678 ChemDiv3_007764 CC(C)C(NC(=O)C1CCC(C)CC1)C(=O)Nc2ccc(F)c(Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A21 compound treatment 0.0126 0.0126 1.71 0.0076 0.00862 1.26 2.096 0.9889 3028282 ChemDiv3_007765 CN(C)c1ccc(/C=C/2\Cc3ccccc3C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A22 compound treatment 0.0046 0.00463 0.63 -4.0E-4 6.26E-4 0.09 0.5075 0.8019 3120679 ChemDiv3_007766 COc1ccc(NC(=O)C(NC(=O)C2CCCCC2)C(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A23 mock treatment 0.0076 0.00763 1.03 0.0026 0.00363 0.53 1.1047 0.9519 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 A24 positive control -0.0944 -0.0944 -12.78 -0.1 -0.099 -14.46 -19.2634 -0.9981 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B01 compound treatment 0.0026 0.00263 0.36 -4.0E-4 6.26E-4 0.09 0.3161 0.861 3120680 ChemDiv3_007767 CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)Nc2cccc(C)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B02 compound treatment 0.0046 0.00463 0.63 6.0E-4 0.00162 0.24 0.6098 0.9111 3028283 ChemDiv3_007768 O=C(CCc1nc2sc3CCCCc3c2c(=O)[nH]1)NC4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B03 compound treatment 0.0056 0.00563 0.76 -0.0014 -3.74E-4 -0.05 0.4999 0.6547 3120681 ChemDiv3_007769 CCOC(=O)N1CCC(CC1)NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B04 compound treatment 0.0016 0.00163 0.22 -0.0014 -3.74E-4 -0.05 0.117 0.5159 3028284 ChemDiv3_007770 CCCn1c(CCNC(=O)c2cccc(C)c2)nc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B05 compound treatment -0.0284 -0.0284 -3.85 -0.0334 -0.0324 -4.73 -6.0647 -0.9947 3120682 ChemDiv3_007771 CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)NCCSc2c[nH]c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B06 compound treatment 0.0066 0.0066 0.89 0.0046 0.00562 0.82 1.2117 0.9991 3028285 ChemDiv3_007772 C=CCn1c(nc2ccccc12)C(Cc3ccccc3)NC(=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B07 compound treatment 0.0696 0.0696 9.42 0.0576 0.0586 8.56 12.7181 0.9989 3120683 ChemDiv3_007773 O=C(NCCSc1c([nH]c2ccccc12)c3ccccc3)c4ccc(cc4)N5C(=O)CCC5=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B08 compound treatment 0.0197 0.0197 2.67 0.021 0.022 3.22 4.16 0.9957 3120684 ChemDiv3_007774 O=C(CSc1oc(nc1S(=O)(=O)c2ccccc2)c3cccs3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B09 compound treatment 0.0086 0.0086 1.16 0.0026 0.00362 0.53 1.1965 0.9362 3028286 ChemDiv3_007775 Oc1nc(nc(c1C#N)c2ccccc2)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B10 compound treatment -0.0044 -0.00437 -0.59 -0.0094 -0.00837 -1.22 -1.2838 -0.9445 3120685 ChemDiv3_007776 Cc1nc2nc(SCC(=O)N3CCC4(CC3)OCCO4)nn2c(C)c1Cc5ccccc5Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B11 compound treatment 0.0066 0.0066 0.89 0.0036 0.00462 0.67 1.1083 0.9904 3028287 ChemDiv3_007777 CC(C)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B12 compound treatment 0.0086 0.00859 1.16 0.0046 0.00562 0.82 1.4022 0.9855 3120686 ChemDiv3_007778 COc1cccc(NC(=O)c2cc3c(=O)oc4ccccc4c3s2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B13 compound treatment 0.0026 0.0026 0.35 -0.0014 -3.84E-4 -0.06 0.2089 0.5868 3028288 ChemDiv3_007779 CN(Cc1ccccc1)C(=O)CNC(=O)Cn2ccc3ccccc3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B14 compound treatment 0.0396 0.0396 5.36 0.0446 0.0456 6.66 8.5032 0.9942 3120687 ChemDiv3_007780 O=C(Nc1c(nc2ccccn12)c3cccs3)C(c4ccccc4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B15 compound treatment 6.0E-4 5.96E-4 0.08 -0.0034 -0.00241 -0.35 -0.1923 -0.5315 3120688 ChemDiv3_007781 CCn1cc(C(=O)N(C)Cc2ccccc2)c3cc(OC)c(OC)cc3c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B16 compound treatment -0.0084 -0.00837 -1.13 -0.0084 -0.00741 -1.08 -1.5676 -0.9997 3028289 ChemDiv3_007782 Cc1ccc(C)c(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B17 compound treatment 0.0026 0.0026 0.35 -4.0E-4 6.16E-4 0.09 0.3122 0.8604 3120689 ChemDiv3_007783 COc1cc2c(cn(CC(C)C)c(=O)c2cc1OC)C(=O)N3CCC4(CC3)OCCO4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B18 compound treatment 0.0146 0.0146 1.98 0.0306 0.0316 4.62 4.6637 0.9282 3028290 ChemDiv3_007784 Clc1ccc(Cn2cc(c3ccccc23)S(=O)(=O)CC(=O)N4CCc5ccccc45)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B19 compound treatment -0.0254 -0.0254 -3.44 -0.0274 -0.0264 -3.85 -5.1577 -0.9984 3120690 ChemDiv3_007785 NC(=O)C[n+]1ccn2c(NC3CCCCC3)c(nc2c1)c4ccccc4O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B20 compound treatment 0.0036 0.0036 0.49 -4.0E-4 6.16E-4 0.09 0.4079 0.8239 3028291 ChemDiv3_007786 COCCn1c(=O)[nH]c2cc(ccc2c1=O)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B21 compound treatment 0.0036 0.00363 0.49 -0.0014 -3.74E-4 -0.05 0.3085 0.6245 3120691 ChemDiv3_007787 COC(CNC(=O)Cc1ccc(cc1)n2c(=O)[nH]c3ccsc3c2=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B22 compound treatment 0.0026 0.00263 0.36 -0.0014 -3.74E-4 -0.05 0.2128 0.5915 3120692 ChemDiv3_007788 CCOC(=O)C1CCCN(C1)C(=O)Cc2c([nH]c3ccccc23)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B23 mock treatment 0.0026 0.00263 0.36 0.0016 0.00263 0.38 0.5227 0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 B24 positive control -0.0964 -0.0964 -13.05 -0.0993 -0.0983 -14.36 -19.3826 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C01 compound treatment -0.0304 -0.0304 -4.12 -0.0394 -0.0384 -5.61 -6.8761 -0.9884 3028292 ChemDiv3_007789 CCN(CC)c1nc(cc(n1)C(F)(F)F)c2ccc(F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C02 compound treatment 0.0096 0.0096 1.3 0.0066 0.00762 1.11 1.7055 0.997 3120693 ChemDiv3_007790 O=C/1C(CC\C1=C/c2ccccc2)C3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C03 compound treatment 0.0116 0.0116 1.57 0.0116 0.0126 1.84 2.4135 0.9968 1221975 ChemDiv3_007791 COc1ccc(CN2C(=O)c3ccc(F)cc3C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C04 compound treatment 0.0496 0.0496 6.71 0.0096 0.0106 1.55 5.8444 0.8481 3120694 ChemDiv3_007792 O=C/1/C(=C/c2ccc(cc2)N3CCOCC3)/CC\C1=C/c4ccc(cc4)N5CCOCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C05 compound treatment -0.0204 -0.0204 -2.76 -0.0214 -0.0204 -2.98 -4.0591 -0.9993 3028413 ChemDiv3_007793 O=C(CNS(=O)(=O)c1cccs1)NC(c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C06 compound treatment 0.0076 0.0076 1.03 0.0026 0.00362 0.53 1.1008 0.9521 3120695 ChemDiv3_007794 O=C1/C(=C/c2ccc(cc2)N3CCOCC3)/CCc4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C07 compound treatment 0.0016 0.00163 0.22 -0.0014 -3.74E-4 -0.05 0.117 0.5159 3028414 ChemDiv3_007795 COc1cc2C(C(N(C)C(=O)c2cc1OC)c3cccs3)C(=O)NCCN(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C08 compound treatment 0.0426 0.0426 5.77 0.0356 0.0366 5.35 7.8606 0.9993 3120696 ChemDiv3_007796 COc1cccc(/C=C/2\CC/C(=C\c3cccc(OC)c3)/C2=O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C09 compound treatment 0.0086 0.00859 1.16 0.0056 0.00666 0.97 1.5096 0.9961 3120697 ChemDiv3_007797 COc1ccc(cc1)C2C(CC(=O)N2c3ccc(OC)cc3)C(=O)N(C)c4ccc(cc4)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C10 compound treatment 0.0116 0.0116 1.57 -0.0074 -0.00638 -0.93 0.4505 0.2467 3028415 ChemDiv3_007798 CCC1C/C(=C\c2ccccc2OC)/C(=O)\C(=C/c3ccccc3OC)\C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C11 compound treatment 0.0046 0.0046 0.62 0.0026 0.00362 0.53 0.8136 0.9967 1164510 ChemDiv3_007799 Cn1c(SCc2ccccc2)nc3c4ccccc4[nH]c3c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C12 compound treatment 0.0126 0.0126 1.71 6.0E-4 0.00162 0.24 1.3728 0.7974 3028416 ChemDiv3_007800 CN1C/C(=C\c2cc(Br)cs2)/C(=O)\C(=C\c3cc(Br)cs3)\C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C13 compound treatment 0.0206 0.0206 2.79 0.0206 0.0216 3.16 4.2049 0.9981 1215694 ChemDiv3_007801 CCCSc1nc2c3ccccc3[nH]c2c(=O)n1c4ccc(F)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C14 compound treatment 0.0266 0.0266 3.6 0.0146 0.0156 2.28 4.1593 0.9758 3120698 ChemDiv3_007802 CC(C)/C=C/1\CC/C(=C\c2ccc(Cl)cc2)/C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C15 compound treatment -0.0064 -0.00636 -0.86 -0.0134 -0.0124 -1.81 -1.8886 -0.9424 3028417 ChemDiv3_007803 Cc1ccc(NCc2nc3ccccc3n2C)c(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C16 compound treatment 0.0326 0.0326 4.41 0.0236 0.0246 3.6 5.6635 0.9948 3120699 ChemDiv3_007804 CC1CC(C)CN(C1)S(=O)(=O)c2ccc3oc(C(=O)NC4CCCc5ccccc45)c(C)c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C17 compound treatment 0.004 0.004 0.54 0.001 0.00202 0.29 0.5908 0.9591 3028418 ChemDiv3_007805 CCc1ccc(NC(=O)c2sc3[nH]c(=O)c(cc3c2N)C(=O)O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C18 compound treatment 0.0106 0.0106 1.43 0.0036 0.00462 0.67 1.4912 0.9408 3120700 ChemDiv3_007806 CCc1ccc(NC(=O)C2C(N(C)C(=O)c3ccccc23)c4cccs4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C19 compound treatment -0.029 -0.029 -3.93 -0.026 -0.025 -3.65 -5.3576 -0.9993 3028419 ChemDiv3_007807 CC1C/C(=C\c2ccco2)/C(=O)\C(=C/c3ccco3)\C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C20 compound treatment 0.0036 0.00363 0.49 -4.0E-4 6.2E-4 0.09 0.4112 0.8237 3120701 ChemDiv3_007808 CC(C)C(NC(=O)C1CCCCC1)C(=O)N2CCN(CC2)c3ccccn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C21 compound treatment -0.007 -0.007 -0.95 -0.016 -0.015 -2.19 -2.2185 -0.9299 3028420 ChemDiv3_007809 O=C1/C(=C/c2ccco2)/Cc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C22 compound treatment 0.0036 0.00363 0.49 -0.0014 -3.74E-4 -0.05 0.3085 0.6245 3120881 ChemDiv3_007810 CC(C)C(NC(=O)c1ccc(cc1)C2(CC3CC4CC(C3)C2)C4)C(=O)NCC5CCCO5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C23 mock treatment 0.0016 0.00163 0.22 -0.0014 -3.74E-4 -0.05 0.117 0.5159 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 C24 positive control -0.0964 -0.0964 -13.05 -0.0983 -0.0973 -14.21 -19.2793 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D01 compound treatment 0.0176 0.0176 2.38 0.0186 0.0196 2.87 3.7111 0.9958 3120882 ChemDiv3_007811 CCOC(=O)N1CCN(CC1)C(=O)C(NC(=O)c2ccc(cc2)C3(CC4CC5CC(C4)C3)C5)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D02 compound treatment 0.0016 0.00163 0.22 -0.0014 -3.74E-4 -0.05 0.117 0.5159 3028421 ChemDiv3_007812 CCCn1c(CNC(=O)CC)nc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D03 compound treatment -0.0024 -0.0024 -0.33 -0.0084 -0.00741 -1.08 -0.9961 -0.8806 3120883 ChemDiv3_007813 CCc1cccc(NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D04 compound treatment -0.0214 -0.0214 -2.9 -0.0254 -0.0244 -3.56 -4.5681 -0.9947 3028422 ChemDiv3_007814 CCCCn1c(CCNC(=O)c2ccc(Cl)cc2)nc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D05 compound treatment -0.0184 -0.0184 -2.49 -0.0134 -0.0124 -1.81 -3.0412 -0.9877 3120884 ChemDiv3_007815 O=C(NCCSc1c[nH]c2ccccc12)c3ccc(cc3)S(=O)(=O)N4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D06 compound treatment 0.0046 0.0046 0.62 -4.0E-4 6.16E-4 0.09 0.5036 0.801 3028423 ChemDiv3_007816 COc1cc(cc(OC)c1OC)C(=O)NC(Cc2ccccc2)c3nc4ccccc4[nH]3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D07 compound treatment -0.0104 -0.0104 -1.41 -0.0144 -0.0134 -1.96 -2.3787 -0.987 3120885 ChemDiv3_007817 CC(C)C(=O)NCCSc1c([nH]c2ccccc12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D08 compound treatment 0.0096 0.0096 1.3 -0.0084 -0.00738 -1.08 0.1557 0.0922 3120886 ChemDiv3_007818 Cc1ccc(cc1)S(=O)(=O)c2nc(oc2SCc3ccccc3F)c4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D09 compound treatment 0.0216 0.0216 2.92 0.0246 0.0256 3.74 4.7139 0.9925 3028424 ChemDiv3_007819 FC(F)(F)c1nc(nc2CCCCCc12)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D10 compound treatment 0.0116 0.0116 1.57 0.0096 0.0106 1.55 2.2069 1.0 3120887 ChemDiv3_007820 CCc1ccc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D11 compound treatment -0.0204 -0.0204 -2.76 -0.0214 -0.0204 -2.98 -4.0591 -0.9993 3028447 ChemDiv3_007821 O=C(NC1CCN(Cc2ccccc2)CC1)c3ccc(NS(=O)(=O)c4cccs4)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D12 compound treatment -4.0E-4 -3.74E-4 -0.05 -0.0034 -0.00237 -0.35 -0.281 -0.8017 3120888 ChemDiv3_007822 CCC(C)NC(=O)C1CCC(=O)N(C1c2ccc(OC)cc2)c3cc(OC)c(OC)c(OC)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D13 compound treatment 6.0E-4 6.26E-4 0.08 0.0026 0.00363 0.53 0.4346 0.81 3028448 ChemDiv3_007823 O=C(CNC(=O)Cn1ccc2ccccc2c1=O)NC3CCCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D14 compound treatment 0.0086 0.0086 1.16 0.0076 0.00862 1.26 1.7131 0.9992 3120889 ChemDiv3_007824 FC(F)(F)c1cccc(c1)C(=O)Nc2c(nc3ccccn23)c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D15 compound treatment -0.0074 -0.00737 -1.0 -0.0084 -0.00737 -1.08 -1.4677 -0.9993 3120890 ChemDiv3_007825 CCn1cc(C(=O)NC2CCCC(C)C2C)c3cc(OC)c(OC)cc3c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D16 compound treatment 0.0016 0.0016 0.22 0.0026 0.00362 0.53 0.5264 0.9222 3028449 ChemDiv3_007826 Cc1cccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D17 compound treatment 0.0036 0.0036 0.49 -0.0014 -3.74E-4 -0.05 0.3056 0.6238 3120891 ChemDiv3_007827 COC(=O)CNC(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D18 compound treatment -0.0424 -0.0424 -5.74 -0.0434 -0.0424 -6.19 -8.438 -0.9993 3028450 ChemDiv3_007828 Clc1ccc(Cn2cc(c3ccccc23)S(=O)(=O)CC(=O)Nc4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D19 compound treatment -0.0314 -0.0314 -4.25 -0.0344 -0.0334 -4.88 -6.4552 -0.9977 3120892 ChemDiv3_007829 Cc1ccc(Nc2c(nc3c[n+](CC(=O)N)ccn23)c4c[nH]c5ccccc45)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D20 compound treatment -0.0024 -0.0024 -0.33 -0.0054 -0.00441 -0.64 -0.6861 -0.9498 3120893 ChemDiv3_007830 COc1cc2[nH]c(=O)n(CCCC(=O)NC3CCCC3)c(=O)c2cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D21 compound treatment -0.0014 -0.0014 -0.19 -0.0074 -0.00641 -0.94 -0.797 -0.8335 3028451 ChemDiv3_007831 CC(C)CCNC(=O)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D22 compound treatment 0.0016 0.00163 0.22 -0.0014 -3.74E-4 -0.05 0.117 0.5159 3120894 ChemDiv3_007832 CCN(CC)C(=O)Cc1c([nH]c2ccccc12)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D23 mock treatment 0.0026 0.00263 0.36 -0.0014 -3.74E-4 -0.05 0.2128 0.5915 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 D24 positive control -0.0961 -0.0961 -13.01 -0.0993 -0.0983 -14.36 -19.3539 -0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E01 compound treatment 0.0246 0.0246 3.33 0.0206 0.0216 3.16 4.5878 0.9997 3028452 ChemDiv3_007833 COc1ccc(cc1)c2cc(nc(n2)N3CCOCC3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E02 compound treatment 0.0016 0.0016 0.22 -4.0E-4 6.16E-4 0.09 0.2165 0.9246 3120895 ChemDiv3_007834 CN(C)c1ccc(/C=C/2\CCC(C3CCCC3)C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E03 compound treatment 0.0016 0.00163 0.22 6.0E-4 0.00162 0.24 0.3232 0.9993 1786811 ChemDiv3_007835 CCOC(=O)N1CCN(CC1)C(=O)C2COc3ccccc3O2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E04 compound treatment 0.0096 0.0096 1.3 0.0066 0.00762 1.11 1.7055 0.997 3120896 ChemDiv3_007836 CN1CCCc2cc(/C=C/3\CC/C(=C/c4ccc5CCCN(C)c5c4)/C3=O)ccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E05 compound treatment -0.0164 -0.0164 -2.22 -0.0164 -0.0154 -2.25 -3.1597 -1.0 3120897 ChemDiv3_007837 Cc1ccc2nc(NC(=O)CCNS(=O)(=O)c3cccs3)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E06 compound treatment 0.0306 0.0306 4.14 0.0316 0.0326 4.77 6.2986 0.9976 3028453 ChemDiv3_007838 Brc1ccccc1/C=C/2\Cc3ccccc3C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E07 compound treatment -4.0E-4 -3.74E-4 -0.05 -4.0E-4 6.26E-4 0.09 0.0289 0.2766 3120898 ChemDiv3_007839 COc1cc2C(C(N(C)C(=O)c2cc1OC)c3cccs3)C(=O)NC4CCCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E08 compound treatment -0.017 -0.017 -2.3 -0.03 -0.029 -4.23 -4.6222 -0.959 3028454 ChemDiv3_007840 Cc1ccc(/C=C/2\CC/C(=C\c3ccc(C)o3)/C2=O)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E09 compound treatment 0.0016 0.00163 0.22 0.0026 0.00363 0.53 0.5303 0.9243 3120899 ChemDiv3_007841 CCOC(=O)C(C)Sc1ncnc2[nH]cnc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E10 compound treatment 0.0246 0.0246 3.33 0.0276 0.0286 4.18 5.311 0.9936 3028455 ChemDiv3_007842 COc1ccc(Br)cc1C2CC(=O)C(C)C(N2)c3cc(Br)ccc3OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E11 compound treatment 0.0036 0.0036 0.49 6.0E-4 0.00163 0.24 0.5123 0.9456 1491562 ChemDiv3_007843 COC(=O)C(C)Sc1nc2c3ccccc3[nH]c2c(=O)n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E12 compound treatment 0.0436 0.0436 5.9 0.0396 0.0406 5.93 8.3696 1.0 3120900 ChemDiv3_007844 COc1ccc(/C=C/2\CCC(C3CCCC3)C2=O)cc1Cn4cccn4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E13 compound treatment 0.0176 0.0176 2.38 0.0146 0.0156 2.28 3.2978 0.9998 1479023 ChemDiv3_007845 Clc1cccc(c1)n2c(SCC(=O)N3CCCCCC3)nc4c5ccccc5[nH]c4c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E14 compound treatment 0.055 0.055 7.45 0.026 0.027 3.95 8.0557 0.956 3120901 ChemDiv3_007846 COc1ccc(/C=C/2\CC/C(=C\CC(C)C)/C2=O)cc1Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E15 compound treatment -0.0264 -0.0264 -3.57 -0.0224 -0.0214 -3.12 -4.7368 -0.9978 3028456 ChemDiv3_007847 Clc1ccc(Cn2c(CNc3ccccc3)nc4ccccc24)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E16 compound treatment 0.0196 0.0196 2.65 0.0196 0.0206 3.01 4.0058 0.998 3120902 ChemDiv3_007848 CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NC3CCCCC3C)c(C)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E17 compound treatment -0.0054 -0.0054 -0.73 -0.0184 -0.0174 -2.54 -2.3133 -0.8752 3120903 ChemDiv3_007849 Cc1cccc(NC(=O)c2sc3[nH]c(=O)c(cc3c2N)C(=O)O)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E18 compound treatment 0.0026 0.0026 0.35 -0.0014 -3.74E-4 -0.05 0.2099 0.5901 3028457 ChemDiv3_007850 COc1cc2c(cn(C)c(=O)c2cc1OC)C(=O)N3CCCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E19 compound treatment 0.0486 0.0486 6.58 0.0396 0.0406 5.93 8.8482 0.9987 3120904 ChemDiv3_007851 CC1C/C(=C\c2ccncc2)/C(=O)\C(=C/c3ccncc3)\C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E20 compound treatment 0.0096 0.0096 1.3 0.0056 0.00666 0.97 1.6063 0.9898 3120905 ChemDiv3_007852 CC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C3CCCCC3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E21 compound treatment 0.0137 0.0137 1.85 -0.0054 -0.00438 -0.64 0.8582 0.4375 3028458 ChemDiv3_007853 COc1ccc2C(=O)/C(=C\c3ccco3)/CCc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E22 compound treatment -0.0224 -0.0224 -3.03 -0.0194 -0.0184 -2.69 -4.044 -0.9982 3121298 ChemDiv3_007854 CCN1CCCC1CNC(=O)C(NC(=O)c2ccc(cc2)C3(CC4CC5CC(C4)C3)C5)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E23 mock treatment -4.0E-4 -3.79E-4 -0.05 -0.0014 -3.74E-4 -0.05 -0.0749 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 E24 positive control -0.0954 -0.0954 -12.92 -0.0993 -0.0983 -14.36 -19.2868 -0.9986 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F01 compound treatment 0.0206 0.0206 2.79 0.0196 0.0206 3.01 4.1016 0.9993 3028459 ChemDiv3_007855 CC(C)CC(NC(=O)c1ccc(cc1)C2(CC3CC4CC(C3)C2)C4)C(=O)NCc5cccnc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F02 compound treatment 0.0096 0.00963 1.3 0.0056 0.00663 0.97 1.6061 0.9893 3121092 ChemDiv3_007856 CCCn1c(CNC(=O)c2cc(OC)c(OC)c(OC)c2)nc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F03 compound treatment 0.0026 0.00263 0.36 6.0E-4 0.00162 0.24 0.4189 0.9805 3028460 ChemDiv3_007857 CCCC1CCC(CC1)C(=O)NC(C(C)C)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F04 compound treatment -4.0E-4 -3.76E-4 -0.05 6.0E-4 0.00163 0.24 0.132 0.5435 3121093 ChemDiv3_007858 COc1cc(cc(OC)c1OC)C(=O)NCCc2nc3ccccc3n2CC(=C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F05 compound treatment -0.0064 -0.00636 -0.86 -0.0014 -3.74E-4 -0.05 -0.6478 -0.7505 3028487 ChemDiv3_007859 COc1cc(/C=C/C(=O)NCCSc2c[nH]c3ccccc23)cc(OC)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F06 compound treatment -0.0014 -0.0014 -0.19 -4.0E-4 6.16E-4 0.09 -0.0707 -0.3364 3121094 ChemDiv3_007860 CCOC(=O)c1[nH]c2ccccc2c1NC(=S)Nc3cccc(C)c3C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F07 compound treatment -4.0E-4 -4.04E-4 -0.05 -0.0014 -3.84E-4 -0.06 -0.0783 -0.9999 3121095 ChemDiv3_007861 Cc1[nH]c2ccccc2c1SCCNC(=O)c3cccc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F08 compound treatment 0.0066 0.0066 0.89 0.0016 0.00262 0.38 0.9017 0.9283 3028488 ChemDiv3_007862 Clc1ccc(cc1)S(=O)(=O)c2nc(oc2SCC(=O)NC3CCCCC3)c4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F09 compound treatment 0.0046 0.0046 0.62 -0.0154 -0.0144 -2.1 -1.0461 -0.4773 3121096 ChemDiv3_007863 FC(F)(F)c1nc(NCc2ccccc2)nc3CCCCCc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F10 compound treatment 6.0E-4 6.26E-4 0.08 0.0036 0.00463 0.68 0.5379 0.7896 3121097 ChemDiv3_007864 CCOC(=O)N1CCC(CC1)NC(=O)c2ccc(NC(=O)C3CCCO3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F11 compound treatment -0.0084 -0.00837 -1.13 -0.0094 -0.00837 -1.22 -1.6667 -0.9993 3028489 ChemDiv3_007865 COc1ccc(cc1)N2CCN(CC2)C(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F12 compound treatment -0.0024 -0.00237 -0.32 -0.0024 -0.00137 -0.2 -0.3692 -0.9744 3121098 ChemDiv3_007866 CCCCN(C)C(=O)C1CCC(=O)N(C1c2ccc(OC)cc2)c3cc(OC)c(OC)c(OC)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F13 compound treatment 0.0026 0.00259 0.35 6.0E-4 0.00162 0.24 0.4145 0.9816 3028490 ChemDiv3_007867 O=C(Cn1ccc2ccccc2c1=O)NCC(=O)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F14 compound treatment 0.0106 0.0106 1.43 0.0056 0.00663 0.97 1.6989 0.9817 3121099 ChemDiv3_007868 Cc1ccn2c(NC(=O)C3CCCCC3)c(nc2c1)c4ccc(F)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F15 compound treatment 0.0036 0.00359 0.49 -4.0E-4 6.26E-4 0.09 0.408 0.8258 3028491 ChemDiv3_007869 CCn1cc(C(=O)NCc2cccnc2)c3cc(OC)c(OC)cc3c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F16 compound treatment -0.0034 -0.00337 -0.46 -0.0074 -0.00637 -0.93 -0.9815 -0.9462 3121100 ChemDiv3_007870 CCn1cc(c2ccccc12)S(=O)(=O)CC(=O)Nc3ccc4OCCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F17 compound treatment 0.0016 0.0016 0.22 -0.0024 -0.00137 -0.2 0.0109 0.0368 3121101 ChemDiv3_007871 COc1cc2c(cn(CC(C)C)c(=O)c2cc1OC)C(=O)NCCCN3CCN(C)CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F18 compound treatment -0.0064 -0.0064 -0.87 -0.0084 -0.00738 -1.08 -1.3759 -0.9941 3028492 ChemDiv3_007872 Fc1ccc(CS(=O)(=O)c2cn(Cc3ccccc3Cl)c4ccccc24)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F19 compound treatment 0.0136 0.0136 1.84 0.0156 0.0166 2.43 3.0182 0.9907 3121102 ChemDiv3_007873 Cc1cccc(C)c1/N=C/2\Oc3ccccc3N(C(=O)C(F)(F)F)C2(C)c4ccccn4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F20 compound treatment 0.0046 0.0046 0.62 0.0026 0.00362 0.53 0.8136 0.9967 3028493 ChemDiv3_007874 COc1cc2[nH]c(=O)n(CCCC(=O)N3CCN(CC3)c4cccc(Cl)c4)c(=O)c2cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F21 compound treatment -0.0024 -0.00237 -0.32 -0.0054 -0.00437 -0.64 -0.6791 -0.9494 3121103 ChemDiv3_007875 O=C(N1CCCCC1)c2ccc(Cn3c(=O)[nH]c4ccsc4c3=O)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F22 compound treatment -4.0E-4 -3.77E-4 -0.05 -0.0034 -0.00237 -0.35 -0.2813 -0.8024 3121104 ChemDiv3_007876 CC1CC(C)CN(CCCNC(=O)Cc2c([nH]c3ccccc23)C(=O)O)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F23 mock treatment -0.0024 -0.00237 -0.32 6.0E-4 0.00163 0.24 -0.0592 -0.1482 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 F24 positive control -0.0964 -0.0964 -13.05 -0.0983 -0.0973 -14.21 -19.2793 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G01 compound treatment -0.0024 -0.0024 -0.33 0.0076 0.00862 1.26 0.6601 0.5077 3028494 ChemDiv3_007877 COc1ccc(cc1)c2cc(nc(n2)N3CCCCCC3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G02 compound treatment -0.0044 -0.0044 -0.6 -0.0114 -0.0104 -1.52 -1.4944 -0.9167 3121105 ChemDiv3_007878 O=C1/C(=C\c2ccccn2)/Cc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G03 compound treatment 0.0066 0.00663 0.9 0.0046 0.00563 0.82 1.2156 0.999 1773605 ChemDiv3_007879 CCOc1ccc(OCC)c(NC(=O)C2COc3ccccc3O2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G04 compound treatment -0.0441 -0.0441 -5.97 -0.0423 -0.0413 -6.03 -8.4871 -1.0 3121106 ChemDiv3_007880 Cn1cccc1/C=C/2\CCc3ccccc3C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G05 compound treatment 0.0016 0.00163 0.22 -0.0014 -3.74E-4 -0.05 0.117 0.5159 3121107 ChemDiv3_007881 CCC(=O)N1CCc2cc(Br)cc(c12)S(=O)(=O)NCc3ccccc3OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G06 compound treatment 0.0186 0.0186 2.52 0.0196 0.0206 3.01 3.9101 0.996 3028495 ChemDiv3_007882 CCn1c2ccccc2c3cc(/C=C/4\Cc5ccccc5C4=O)ccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G07 compound treatment -0.0344 -0.0344 -4.66 -0.0124 -0.0114 -1.66 -4.4694 -0.9037 3121108 ChemDiv3_007883 COc1ccccc1Nc2ncc(C(=O)NCCc3ccc(OC)c(OC)c3)c4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G08 compound treatment 0.0536 0.0536 7.26 0.0616 0.0626 9.15 11.5998 0.9934 3028496 ChemDiv3_007884 CCN1C/C(=C\c2ccccc2)/C(=O)\C(=C\c3ccccc3)\C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G09 compound treatment -0.0014 -0.0014 -0.19 -0.0024 -0.00138 -0.2 -0.2774 -0.9995 3121109 ChemDiv3_007885 O=C(CSc1nc2CCSc2c(=O)n1c3ccccc3)N4CCCc5ccccc45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G10 compound treatment 0.101 0.101 13.67 0.0939 0.0949 13.87 19.4742 1.0 3121110 ChemDiv3_007886 O=C/1/C(=C/c2ccccn2)/CC(C\C1=C/c3ccccn3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G11 compound treatment 0.0826 0.0826 11.18 0.0796 0.0806 11.78 16.2355 0.9997 1364356 ChemDiv3_007887 CCC1CCCCN1C(=O)CSc2nc3c4ccccc4[nH]c3c(=O)n2c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G12 compound treatment 0.0056 0.0056 0.76 -0.0054 -0.00438 -0.64 0.0828 0.0834 3121111 ChemDiv3_007888 COc1ccc(/C=C/2\CCc3ccccc3C2=O)cc1Cn4cccn4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G13 compound treatment 0.0296 0.0296 4.01 0.0256 0.0266 3.89 5.583 0.9999 1642950 ChemDiv3_007889 NC(=O)CSc1nc2c3ccccc3[nH]c2c(=O)n1c4cccc(Cl)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G14 compound treatment 0.0336 0.0336 4.55 0.0356 0.0366 5.35 6.999 0.9967 3028497 ChemDiv3_007890 CSc1ccc(/C=C/2\CC/C(=C\C(C)C)/C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G15 compound treatment -0.0184 -0.0184 -2.49 -0.0154 -0.0144 -2.1 -3.2478 -0.9964 3121112 ChemDiv3_007891 COc1ccc(NCc2nc3ccccc3n2CCOc4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G16 compound treatment 0.0016 0.00163 0.22 0.0026 0.00363 0.53 0.5303 0.9243 3028498 ChemDiv3_007892 Cc1c(oc2ccc(cc12)S(=O)(=O)N3CCCC3)C(=O)N4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G17 compound treatment -0.0161 -0.0161 -2.18 -0.0173 -0.0163 -2.38 -3.2239 -0.999 3121113 ChemDiv3_007893 Nc1c(sc2[nH]c(=O)c(cc12)C(=O)O)C(=O)c3ccc(Br)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G18 compound treatment 6.0E-4 6.26E-4 0.08 6.0E-4 0.00163 0.24 0.228 0.9037 3028499 ChemDiv3_007894 COc1cc2c(cn(C)c(=O)c2cc1OC)C(=O)N3CCCCC3C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G19 compound treatment 0.0566 0.0566 7.66 0.0749 0.0759 11.09 13.261 0.9837 3121114 ChemDiv3_007895 COc1cccc(/C=C/2\CN(C)C/C(=C\c3cccc(OC)c3)/C2=O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G20 compound treatment -0.0054 -0.0054 -0.73 -0.0104 -0.00938 -1.37 -1.4868 -0.9567 3121115 ChemDiv3_007896 CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)Nc2ccc(Br)c(C)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G21 compound treatment 0.0336 0.0336 4.55 0.0449 0.0459 6.71 7.9599 0.9821 3028500 ChemDiv3_007897 Cc1ccccc1/C=C/2\Cc3ccccc3C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G22 compound treatment 0.0016 0.00163 0.22 -0.0034 -0.00237 -0.35 -0.0896 -0.218 3121116 ChemDiv3_007898 CC(C)C(NC(=O)c1ccc(cc1)C2(CC3CC4CC(C3)C2)C4)C(=O)Nc5cccc(C)n5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G23 mock treatment 6.0E-4 6.21E-4 0.08 -0.0024 -0.00137 -0.2 -0.0825 -0.3789 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 G24 positive control -0.0974 -0.0974 -13.19 -0.0993 -0.0983 -14.36 -19.4783 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H01 compound treatment 6.0E-4 6.26E-4 0.08 6.0E-4 0.00163 0.24 0.228 0.9037 3121117 ChemDiv3_007899 COc1cc(NC(=O)C2CCCN2C(=O)C3CCC(C)CC3)cc(OC)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H02 compound treatment 0.0036 0.00363 0.49 0.0016 0.00263 0.38 0.6184 0.9926 3028537 ChemDiv3_007900 CC(C)n1c(CNC(=O)c2ccccc2)nc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H03 compound treatment -4.0E-4 -3.77E-4 -0.05 6.0E-4 0.00163 0.24 0.1319 0.543 3121299 ChemDiv3_007901 CCOC(=O)N1CCC(CC1)NC(=O)C2CCCCN2S(=O)(=O)c3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H04 compound treatment 6.0E-4 6.26E-4 0.08 -4.0E-4 6.26E-4 0.09 0.1246 0.9993 3121300 ChemDiv3_007902 CCCn1c(CCCNC(=O)c2ccc(OC)c(OC)c2)nc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H05 compound treatment 0.0246 0.0246 3.33 0.0186 0.0196 2.87 4.3811 0.9972 3028538 ChemDiv3_007903 Cc1ccc(cc1)c2[nH]c3ccccc3c2SCCNC(=O)c4ccncc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H06 compound treatment 0.0076 0.0076 1.03 0.0096 0.0106 1.55 1.824 0.9801 3121301 ChemDiv3_007904 CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H07 compound treatment -0.0014 -0.00137 -0.19 -0.0064 -0.00537 -0.79 -0.6867 -0.851 3028539 ChemDiv3_007905 CCc1ccc(cc1)C2NC(=O)NC3=C2C(=O)CCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H08 compound treatment -0.0194 -0.0194 -2.63 -0.0194 -0.0184 -2.69 -3.7568 -0.9999 3121302 ChemDiv3_007906 N(c1c(nc2ccccn12)c3ccco3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H09 compound treatment -0.0164 -0.0164 -2.22 -0.0144 -0.0134 -1.96 -2.953 -0.998 3028540 ChemDiv3_007907 FC(F)(F)c1nc(NCCc2ccccc2)nc3CCCCCc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H10 compound treatment 0.0026 0.00263 0.36 -0.0024 -0.00137 -0.2 0.1095 0.2681 3121303 ChemDiv3_007908 O=C(Nc1ccc(cc1)C(=O)NCC2COc3ccccc3O2)C4CCCO4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H11 compound treatment 0.0337 0.0337 4.56 0.0259 0.0269 3.93 6.0064 0.9973 1521576 ChemDiv3_007909 Clc1ccc(s1)c2cc(C(=O)NCC3CCCO3)c4ccccc4n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H12 compound treatment -0.0264 -0.0264 -3.57 -0.0204 -0.0194 -2.83 -4.5302 -0.9934 3028541 ChemDiv3_007910 Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H13 compound treatment 0.0046 0.0046 0.62 0.0046 0.00562 0.82 1.0202 0.9907 3121304 ChemDiv3_007911 CCc1ccc(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H14 compound treatment -0.0054 -0.0054 -0.73 -0.0024 -0.00137 -0.2 -0.6592 -0.869 3028542 ChemDiv3_007912 Cc1ccn2c(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)c(nc2c1)c4ccc(F)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H15 compound treatment 0.0016 0.00163 0.22 -4.0E-4 6.23E-4 0.09 0.2201 0.9236 3121305 ChemDiv3_007913 CCCCN(CC)C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H16 compound treatment 0.0407 0.0407 5.51 0.0339 0.0349 5.1 7.5031 0.9993 3121306 ChemDiv3_007914 CCOC(=O)c1c(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)sc4CCCCc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H17 compound treatment 0.0166 0.0166 2.25 0.0186 0.0196 2.87 3.6153 0.9927 3028543 ChemDiv3_007915 CC(C)c1ccc(Nc2c(nc3cnccn23)c4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H18 compound treatment 6.0E-4 5.96E-4 0.08 0.0036 0.00466 0.68 0.5381 0.7855 3121307 ChemDiv3_007916 COCCn1c(=O)[nH]c2cc(ccc2c1=O)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H19 compound treatment 0.0086 0.0086 1.16 0.0056 0.00662 0.97 1.5064 0.9957 3028544 ChemDiv3_007917 CCc1cccc(C)c1Nc2c(nc3cnccn23)c4ccsc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H20 compound treatment -0.0084 -0.00837 -1.13 -0.0074 -0.00637 -0.93 -1.4601 -0.9952 3121308 ChemDiv3_007918 CCOc1ccccc1C2NC(=S)NC(c3ccccc3OCC)C24C(=O)NC(=O)NC4=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H21 compound treatment -0.0034 -0.00337 -0.46 -0.0054 -0.00437 -0.64 -0.7748 -0.9864 3028545 ChemDiv3_007919 O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H22 compound treatment -4.0E-4 -3.77E-4 -0.05 -0.0024 -0.00137 -0.2 -0.178 -0.8594 3121309 ChemDiv3_007920 CCc1ccccc1N(C)C(=O)Cc2c([nH]c3ccccc23)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H23 mock treatment 0.0016 0.00163 0.22 -0.0014 -3.74E-4 -0.05 0.117 0.5159 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 H24 positive control -0.0984 -0.0984 -13.32 -0.1 -0.099 -14.46 -19.6463 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I01 compound treatment 0.0126 0.0126 1.71 0.0146 0.0156 2.28 2.8192 0.9897 3121310 ChemDiv3_007921 COc1ccc(cc1)c2cc(nc(NCC3CCCO3)n2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I02 compound treatment -0.0024 -0.0024 -0.33 -0.0064 -0.00538 -0.79 -0.7863 -0.9237 3028546 ChemDiv3_007922 COc1ccccc1/C=C/2\CC/C(=C\c3ccccc3OC)/C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I03 compound treatment -0.0204 -0.0204 -2.76 -0.0174 -0.0164 -2.39 -3.6459 -0.9975 3121311 ChemDiv3_007923 COc1ccc2nc(NC(=O)CNS(=O)(=O)c3cccs3)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I04 compound treatment 0.0066 0.0066 0.89 0.0046 0.00562 0.82 1.2117 0.9991 3028547 ChemDiv3_007924 COc1cccc(/C=C/2\CCC(C3CCCC3)C2=O)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I05 compound treatment 0.0296 0.0296 4.01 0.0476 0.0486 7.1 7.8559 0.9633 3121312 ChemDiv3_007925 CN(C1CCCCC1)S(=O)(=O)c2cc(Br)cc3CCN(C(=O)C4CC4)c32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I06 compound treatment 0.0627 0.0627 8.49 0.0829 0.0839 12.26 14.6715 0.9839 3121313 ChemDiv3_007926 CC(C)Cc1nn(cc1/C=C/2\Cc3ccccc3C2=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I07 compound treatment -0.0311 -0.0311 -4.21 -0.0334 -0.0324 -4.73 -6.3232 -0.9983 3028548 ChemDiv3_007927 COc1ccccc1Nc2ncc(C(=O)NCCCN3CCC(C)CC3)c4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I08 compound treatment -0.042 -0.042 -5.69 -0.046 -0.045 -6.57 -8.6684 -0.9974 3121314 ChemDiv3_007928 O=C/1/C(=C/c2ccco2)/CC(C\C1=C/c3ccco3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I09 compound treatment -0.0111 -0.0111 -1.5 -0.0123 -0.0113 -1.65 -2.2287 -0.9989 3028549 ChemDiv3_007929 CCSc1nc2CCSc2c(=O)n1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I10 compound treatment 0.0406 0.0406 5.5 0.0436 0.0446 6.52 8.4956 0.9964 3121315 ChemDiv3_007930 CC(C)(C)C1C/C(=C\c2ccccn2)/C(=O)\C(=C/c3ccccn3)\C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I11 compound treatment 0.0556 0.0556 7.53 0.0659 0.0669 9.78 12.2355 0.9916 1726170 ChemDiv3_007931 O=C(CSc1nc2c3ccccc3[nH]c2c(=O)n1c4ccccc4)Nc5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I12 compound treatment -0.0154 -0.0154 -2.09 -0.0254 -0.0244 -3.56 -3.9938 -0.9674 3028550 ChemDiv3_007932 CCN(CC)c1ccc(/C=C/2\CCc3ccccc3C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I13 compound treatment -4.0E-4 -4.04E-4 -0.05 0.0166 0.0176 2.57 1.7814 0.6919 1390633 ChemDiv3_007933 CCOC(=O)C(C)Sc1nc2c3ccccc3[nH]c2c(=O)n1c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I14 compound treatment 0.0196 0.0196 2.65 0.0216 0.0226 3.3 4.2125 0.9941 3028551 ChemDiv3_007934 CC(C)/C=C/1\CC/C(=C\c2ccc(cc2)C(F)(F)F)/C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I15 compound treatment -0.0094 -0.00937 -1.27 -0.0124 -0.0114 -1.66 -2.0734 -0.9911 3121316 ChemDiv3_007935 Cn1c(CSC2=NCCN2)nc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I16 compound treatment 0.0016 0.00163 0.22 -0.0024 -0.00137 -0.2 0.0137 0.0461 3028552 ChemDiv3_007936 CCN(CC)C(=O)c1oc2ccc(cc2c1C)S(=O)(=O)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I17 compound treatment 0.0016 0.00163 0.22 0.0126 0.0136 1.99 1.5624 0.7806 1495115 ChemDiv3_007937 COc1ccc(cc1)C2NC(C(C)C(=O)C2C)c3ccc(OC)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I18 compound treatment -4.0E-4 -4.04E-4 -0.05 0.0016 0.00262 0.38 0.2316 0.5999 3121317 ChemDiv3_007938 CCN(CC)C(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I19 compound treatment -0.0031 -0.0031 -0.42 0.0026 0.00362 0.53 0.0765 0.1133 3028587 ChemDiv3_007939 O=C/1/C(=C\c2ccsc2)/CC\C1=C\c3ccsc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I20 compound treatment 6.0E-4 6.21E-4 0.08 0.0016 0.00263 0.38 0.3308 0.8421 3121318 ChemDiv3_007940 CC(C)CC(NC(=O)C1CCCCC1)C(=O)NC2CCC(C)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I21 compound treatment -0.0054 -0.0054 -0.73 0.0216 0.0226 3.3 1.8193 0.5376 3028588 ChemDiv3_007941 Fc1ccccc1/C=C/2\Cc3ccccc3C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I22 compound treatment 0.0026 0.00263 0.36 0.0016 0.00263 0.38 0.5227 0.9993 3121319 ChemDiv3_007942 CC(C)C(NC(=O)C1CCC(C)CC1)C(=O)N2CCC3(CC2)OCCO3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I23 mock treatment -4.0E-4 -3.79E-4 -0.05 0.0016 0.00263 0.38 0.2351 0.6073 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 I24 positive control -0.0984 -0.0984 -13.32 -0.0993 -0.0983 -14.36 -19.574 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J01 compound treatment -0.0064 -0.0064 -0.87 -0.0024 -0.00138 -0.2 -0.756 -0.8493 3121320 ChemDiv3_007943 CCc1cccc(NC(=O)C(Cc2ccccc2)NC(=O)C3CCC(C)CC3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J02 compound treatment 0.0026 0.00263 0.36 0.0036 0.00463 0.68 0.7293 0.955 3028589 ChemDiv3_007944 CCCn1c(nc2ccccc12)C(C)NC(=O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J03 compound treatment 0.107 0.107 14.48 0.0789 0.0799 11.68 18.4989 0.9943 3121696 ChemDiv3_007945 COc1ccc(cc1)c2[nH]c3ccccc3c2SCCNC(=O)c4ccc(OC)c(OC)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J04 compound treatment 0.0026 0.00263 0.36 0.0046 0.00563 0.82 0.8327 0.9297 3028590 ChemDiv3_007946 CC(=C)Cn1c(CCCNC(=O)c2ccc(F)cc2)nc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J05 compound treatment 0.0437 0.0437 5.92 0.0409 0.0419 6.12 8.5134 0.9998 3121494 ChemDiv3_007947 Cc1[nH]c2ccccc2c1SCCNC(=O)/C=C/c3ccc4OCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J06 compound treatment -0.0064 -0.0064 -0.87 -0.0014 -3.84E-4 -0.06 -0.6527 -0.7513 3028591 ChemDiv3_007948 Fc1ccc(NC(=O)CSc2oc(nc2S(=O)(=O)c3ccccc3)c4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J07 compound treatment 0.0036 0.0036 0.49 0.0056 0.00662 0.97 1.0278 0.9496 3121495 ChemDiv3_007949 O=C1CCCC2=C1C(NC(=S)N2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J08 compound treatment 0.0086 0.0086 1.16 0.0256 0.0266 3.89 3.5727 0.8801 3121496 ChemDiv3_007950 Fc1ccc(Nc2c(nc3ccccn23)c4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J09 compound treatment 0.0406 0.0406 5.5 0.0406 0.0416 6.08 8.1857 0.9987 3028592 ChemDiv3_007951 COc1ccc(CCNc2nc(c3CC(C)CCc3n2)C(F)(F)F)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J10 compound treatment 0.0026 0.00263 0.36 0.0036 0.00463 0.68 0.7293 0.955 3121497 ChemDiv3_007952 COc1ccc(cc1)N2CCN(CCNC(=O)c3ccc(NC(=O)C4CCCO4)cc3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J11 compound treatment 0.0447 0.0447 6.05 0.0389 0.0399 5.83 8.4025 0.9998 3121498 ChemDiv3_007953 CC1CCCCC1NC(=O)c2cc(nc3ccccc23)c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J12 compound treatment 0.0016 0.00163 0.22 0.0036 0.00463 0.68 0.6336 0.8914 3028593 ChemDiv3_007954 O=C(Cn1c(=O)sc2ccccc12)NCc3ccccn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J13 compound treatment -0.0084 -0.00836 -1.13 -0.0094 -0.00837 -1.22 -1.6658 -0.9992 3121499 ChemDiv3_007955 CCn1cc(C(=O)NCCC2=CCCCC2)c3cc(OC)c(OC)cc3c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J14 compound treatment 0.0076 0.0076 1.03 0.0096 0.0106 1.55 1.824 0.9801 3028594 ChemDiv3_007956 Cc1ccn2c(NC(=O)c3ccc(C)c(C)c3)c(nc2c1)c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J15 compound treatment 0.0016 0.00163 0.22 6.0E-4 0.00162 0.24 0.3232 0.9993 3121500 ChemDiv3_007957 CCn1cc(C(=O)N2CCCCC2)c3cc(OC)c(OC)cc3c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J16 compound treatment -0.0294 -0.0294 -3.98 -0.0244 -0.0234 -3.42 -5.2306 -0.9971 3028595 ChemDiv3_007958 CCCn1cc(c2ccccc12)S(=O)(=O)CC(=O)Nc3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J17 compound treatment 0.0056 0.0056 0.76 0.0066 0.00762 1.11 1.3226 0.9824 3121501 ChemDiv3_007959 Clc1ccc(cc1)c2nc3cnccn3c2NC4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J18 compound treatment 0.0066 0.0066 0.89 0.0116 0.0126 1.84 1.9349 0.9447 3121502 ChemDiv3_007960 COc1ccc(Cn2c(=O)[nH]c3cc(ccc3c2=O)C(=O)NC4CCCCC4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J19 compound treatment -0.0234 -0.0234 -3.17 -0.0244 -0.0234 -3.42 -4.6563 -0.9993 3028596 ChemDiv3_007961 NC(=O)C[n+]1ccn2c(NC3CCCCC3)c(nc2c1)c4ccc(cc4)N5CCOCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J20 compound treatment -4.0E-4 -3.74E-4 -0.05 -4.0E-4 6.23E-4 0.09 0.0286 0.2747 3121503 ChemDiv3_007962 Clc1ccc(cc1)C2NC(=S)NC(c3ccc(Cl)cc3)C24C(=O)NC(=O)NC4=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J21 compound treatment 0.0026 0.00263 0.36 6.0E-4 0.00163 0.24 0.4194 0.9808 3121504 ChemDiv3_007963 O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J22 compound treatment 6.0E-4 6.26E-4 0.08 0.0016 0.00263 0.38 0.3313 0.8431 3028597 ChemDiv3_007964 COc1ccc(cc1)N(C)C(=O)Cc2c([nH]c3ccccc23)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J23 mock treatment 6.0E-4 6.21E-4 0.08 0.0016 0.00263 0.38 0.3308 0.8421 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 J24 positive control -0.0984 -0.0984 -13.32 -0.0954 -0.0944 -13.79 -19.1711 -0.9999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K01 compound treatment -0.0224 -0.0224 -3.03 -0.0194 -0.0184 -2.69 -4.044 -0.9982 3121505 ChemDiv3_007965 COc1ccccc1c2cc(nc(NCc3ccco3)n2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K02 compound treatment -0.0134 -0.0134 -1.81 -0.0154 -0.0144 -2.1 -2.7692 -0.9973 3028598 ChemDiv3_007966 Cn1cccc1/C=C/2\CC/C(=C\c3cccn3C)/C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K03 compound treatment 0.0036 0.00363 0.49 0.0026 0.00363 0.53 0.7218 0.9993 3121506 ChemDiv3_007967 O=C(CNS(=O)(=O)c1cccs1)N2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K04 compound treatment -0.0204 -0.0204 -2.76 -0.0194 -0.0184 -2.69 -3.8525 -0.9999 3121507 ChemDiv3_007968 CN1CCCc2cc(/C=C/3\CCC(C4CCCC4)C3=O)ccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K05 compound treatment -0.0044 -0.0044 -0.6 -0.0034 -0.00238 -0.35 -0.6678 -0.9673 3028599 ChemDiv3_007969 CCc1cccc(NS(=O)(=O)c2cc(Br)cc3CCN(C(=O)C4CC4)c32)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K06 compound treatment 0.0066 0.0066 0.89 0.0166 0.0176 2.57 2.4515 0.8998 3121508 ChemDiv3_007970 CCn1c2ccccc2c3cc(/C=C/4\CCC(C5CCCC5)C4=O)ccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K07 compound treatment 0.0717 0.0717 9.71 0.0539 0.0549 8.02 12.5369 0.9955 3028600 ChemDiv3_007971 COc1ccccc1Nc2ncc(C(=O)N(C)c3ccc(Cl)cc3)c4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K08 compound treatment 0.0547 0.0547 7.4 0.0516 0.0526 7.69 10.6719 0.9998 3121509 ChemDiv3_007972 COc1ccc(OC)c(/C=C/2\CC(C/C(=C\c3cc(OC)ccc3OC)/C2=O)c4ccccc4)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K09 compound treatment 0.0076 0.0076 1.03 0.0096 0.0106 1.55 1.824 0.9801 3121510 ChemDiv3_007973 CCOc1ccc(cc1)n2c(SCC(=O)NCc3ccco3)nc4CCSc4c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K10 compound treatment -0.0261 -0.0261 -3.53 -0.0134 -0.0124 -1.81 -3.7782 -0.9517 3028601 ChemDiv3_007974 CCC1C/C(=C\c2sccc2C)/C(=O)\C(=C\c3sccc3C)\C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K11 compound treatment 0.0767 0.0767 10.38 0.0719 0.0729 10.65 14.8752 0.9999 1415020 ChemDiv3_007975 CCC(C)Sc1nc2c3ccccc3[nH]c2c(=O)n1c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K12 compound treatment 0.0016 0.0016 0.22 -0.0094 -0.00841 -1.23 -0.7165 -0.574 3028602 ChemDiv3_007976 Brc1csc(/C=C/2\CCC(C3CCCC3)C2=O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K13 compound treatment 0.002 0.002 0.27 -0.004 -0.00298 -0.44 -0.1172 -0.2285 3121511 ChemDiv3_007977 CSC1=NSC2=NC(=O)/C(=C\c3cccs3)/C(=N)N12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K14 compound treatment -0.0064 -0.0064 -0.87 -0.0064 -0.00541 -0.79 -1.1723 -0.999 3027776 ChemDiv3_007978 CC1CCN(CC1)S(=O)(=O)c2ccc3oc(C(=O)NCCc4ccc(Cl)cc4)c(C)c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K15 compound treatment -0.0294 -0.0294 -3.98 -0.0264 -0.0254 -3.71 -5.4372 -0.9994 3121512 ChemDiv3_007979 Clc1ccccc1Cn2c(CSC3=NCCN3)nc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K16 compound treatment 0.0206 0.0206 2.79 0.0066 0.00762 1.11 2.7584 0.9188 3121513 ChemDiv3_007980 Cc1c(oc2ccc(cc12)S(=O)(=O)N3CCCC3)C(=O)NCc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K17 compound treatment 0.0327 0.0327 4.43 0.0249 0.0259 3.79 5.8074 0.997 3027777 ChemDiv3_007981 O=C/1/C(=C/c2ccco2)/CN(Cc3ccccc3)C\C1=C/c4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K18 compound treatment 6.0E-4 6.26E-4 0.08 -4.0E-4 6.2E-4 0.09 0.124 0.9995 3121514 ChemDiv3_007982 CC1CCC(CC1)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NCc4cccnc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K19 compound treatment 0.0036 0.0036 0.49 0.0036 0.00462 0.67 0.8212 0.9872 3027778 ChemDiv3_007983 O=C/1/C(=C/c2ccc3nccnc3c2)/CCC\C1=C/c4ccc5nccnc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K20 compound treatment 0.0026 0.00263 0.36 -4.0E-4 6.26E-4 0.09 0.3161 0.861 3121515 ChemDiv3_007984 CC(C)CC(NC(=O)C1CCCCC1)C(=O)N2CCN(CC2)c3ccccc3F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K21 compound treatment -0.07 -0.07 -9.48 -0.077 -0.076 -11.1 -14.5515 -0.9969 3027779 ChemDiv3_007985 CCc1ccc(/C=C/2\Cc3ccccc3C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K22 compound treatment 0.0066 0.00659 0.89 0.0056 0.00663 0.97 1.3151 0.9992 3121516 ChemDiv3_007986 CC(C)C(NC(=O)c1ccc(cc1)C2(CC3CC4CC(C3)C2)C4)C(=O)N(C)Cc5ccco5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K23 mock treatment 0.0016 0.00163 0.22 0.0046 0.00563 0.82 0.7369 0.866 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 K24 positive control -0.0971 -0.0971 -13.15 -0.0954 -0.0944 -13.79 -19.0466 -0.9997 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L01 compound treatment -4.0E-4 -3.74E-4 -0.05 0.0036 0.00463 0.68 0.4422 0.6524 3027780 ChemDiv3_007987 Fc1ccc(cc1)S(=O)(=O)N2CCCCC2C(=O)N3CCN(CC3)c4ccccc4F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L02 compound treatment -0.0014 -0.00137 -0.19 6.0E-4 0.00163 0.24 0.0365 0.121 3121517 ChemDiv3_007988 COCC(=O)NC(C)c1nc2ccccc2n1Cc3cc(C)ccc3C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L03 compound treatment 0.0426 0.0426 5.77 0.0606 0.0616 9.0 10.4435 0.9768 3121518 ChemDiv3_007989 Brc1ccc(cc1)c2[nH]c3ccccc3c2SCCNC(=O)c4ccncc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L04 compound treatment -0.0024 -0.00237 -0.32 -0.0024 -0.00137 -0.2 -0.3692 -0.9744 3027781 ChemDiv3_007990 COc1ccccc1C(=O)NCCCc2nc3ccccc3n2CC(=C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L05 compound treatment -0.0334 -0.0334 -4.52 -0.0294 -0.0284 -4.15 -6.1301 -0.9991 3121519 ChemDiv3_007991 COc1cccc(C(=O)NCCSc2c[nH]c3ccccc23)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L06 compound treatment 0.0186 0.0186 2.52 0.0246 0.0256 3.74 4.4267 0.9814 3121697 ChemDiv3_007992 CCOc1ccc(NC(=O)CSc2oc(nc2S(=O)(=O)c3ccccc3)c4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L07 compound treatment -0.0064 -0.00636 -0.86 -0.0034 -0.00237 -0.35 -0.8544 -0.92 3027782 ChemDiv3_007993 CCc1ccc(cc1)C2NC(=O)NC3=C2C(=O)CC(C)(C)C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L08 compound treatment -0.0024 -0.0024 -0.33 -4.0E-4 6.16E-4 0.09 -0.1664 -0.493 3121698 ChemDiv3_007994 C1CN(CCO1)c2ccc(cc2)c3nc4ccccn4c3Nc5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L09 compound treatment -0.0034 -0.00337 -0.46 -0.0024 -0.00137 -0.2 -0.4649 -0.9319 3027783 ChemDiv3_007995 CC1CCc2nc(nc(c2C1)C(F)(F)F)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L10 compound treatment -4.0E-4 -3.77E-4 -0.05 -0.0024 -0.00134 -0.2 -0.1749 -0.8621 3121699 ChemDiv3_007996 CCC(=O)N1CCc2cc(Br)cc(c12)S(=O)(=O)CCC(=O)NCC3CCCO3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L11 compound treatment 0.0116 0.0116 1.57 0.0216 0.0226 3.3 3.4467 0.9421 3027784 ChemDiv3_007997 CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(nc3ccccc23)c4cccs4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L12 compound treatment 0.0356 0.0356 4.82 0.0336 0.0346 5.06 6.9839 0.9997 3121700 ChemDiv3_007998 COc1ccc(CC(=O)Nc2c(nc3ccccn23)c4ccc(F)cc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L13 compound treatment -0.0064 -0.00636 -0.86 -0.0074 -0.00641 -0.94 -1.2718 -0.9991 3121701 ChemDiv3_007999 CCn1cc(C(=O)Nc2cccc(OC)c2)c3cc(OC)c(OC)cc3c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L14 compound treatment -0.0034 -0.00336 -0.46 -0.0044 -0.00337 -0.49 -0.6706 -0.9992 3027785 ChemDiv3_008000 CCC(CC)C(=O)Nc1c(nc2cc(C)ccn12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L15 compound treatment 0.0266 0.0266 3.6 0.0066 0.00762 1.11 3.3328 0.8844 3121702 ChemDiv3_008001 COc1cc2c(cn(CC(C)C)c(=O)c2cc1OC)C(=O)Nc3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L16 compound treatment 0.0096 0.0096 1.3 0.0096 0.0106 1.55 2.0154 0.9961 3027786 ChemDiv3_008002 Fc1cccc(Cn2cc(c3ccccc23)S(=O)(=O)CC(=O)NC4CCCCC4)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L17 compound treatment -0.0064 -0.0064 -0.87 -0.0054 -0.00438 -0.64 -1.0659 -0.9889 3121703 ChemDiv3_008003 Cc1ccc(o1)c2nc3cnccn3c2NC4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L18 compound treatment -0.0194 -0.0194 -2.63 -0.0104 -0.00938 -1.37 -2.8269 -0.954 3121704 ChemDiv3_008004 COc1ccc(Cn2c(=O)[nH]c3cc(ccc3c2=O)C(=O)NCc4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L19 compound treatment 0.0646 0.0646 8.74 0.0426 0.0436 6.37 10.6897 0.9879 3027787 ChemDiv3_008005 COc1ccc(Cl)cc1N2C(=O)C3C(NN(C3C2=O)C(=O)c4ccc(C)cc4)c5ccccc5F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L20 compound treatment -4.0E-4 -4.04E-4 -0.05 -4.0E-4 5.86E-4 0.09 0.0219 0.2157 3121705 ChemDiv3_008006 O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L21 compound treatment -0.0014 -0.00137 -0.19 -0.0034 -0.00237 -0.35 -0.3768 -0.9573 3121706 ChemDiv3_008007 CC1CCCCC1NC(=O)CCCn2c(=O)[nH]c3ccsc3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L22 compound treatment -0.0064 -0.00637 -0.86 -0.0044 -0.00337 -0.49 -0.9587 -0.9648 3027788 ChemDiv3_008008 CNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc3cc(OC)c(OC)c(OC)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L23 mock treatment -4.0E-4 -3.77E-4 -0.05 0.0016 0.00263 0.38 0.2353 0.6078 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 L24 positive control -0.0974 -0.0974 -13.19 -0.0944 -0.0934 -13.64 -18.972 -0.9999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M01 compound treatment 0.0326 0.0326 4.41 0.0326 0.0336 4.91 6.5934 0.9986 3121707 ChemDiv3_008009 COc1ccc(cc1OC)c2cc(nc(n2)N3CCc4ccccc4C3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M02 compound treatment 6.0E-4 6.26E-4 0.08 0.0026 0.00363 0.53 0.4346 0.81 3121708 ChemDiv3_008010 CSc1ccc(/C=C/2\CC/C(=C\c3ccc(SC)cc3)/C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M03 compound treatment 6.0E-4 6.26E-4 0.08 -4.0E-4 6.26E-4 0.09 0.1246 0.9993 3027789 ChemDiv3_008011 CCC1CCCCN1S(=O)(=O)c2cc(Br)cc3CCN(C(=O)CC)c32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M04 compound treatment -0.0404 -0.0404 -5.47 -0.0414 -0.0404 -5.9 -8.04 -0.9993 3121709 ChemDiv3_008012 CCc1ccc(/C=C/2\CCc3ccccc3C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M05 compound treatment 0.0036 0.0036 0.49 0.0086 0.00962 1.4 1.3377 0.8997 3027790 ChemDiv3_008013 Clc1ccccc1CCNS(=O)(=O)c2cc(Br)cc3CCN(C(=O)C4CC4)c32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M06 compound treatment -0.0044 -0.0044 -0.6 -0.0024 -0.00138 -0.2 -0.5645 -0.8968 3121710 ChemDiv3_008014 CC(C)Cc1nn(cc1/C=C/2\CCC(C3CCCC3)C2=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M07 compound treatment -0.0084 -0.0084 -1.14 -0.0094 -0.00838 -1.23 -1.6706 -0.9993 3121711 ChemDiv3_008015 COc1cc(cc(OC)c1OC)C(=O)Nc2ccc3nc(cc(C)c3c2)N4CCN(C)CC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M08 compound treatment 0.008 0.008 1.08 0.0279 0.0289 4.22 3.7529 0.8605 3027791 ChemDiv3_008016 CC(C)(C)C1C/C(=C\c2ccco2)/C(=O)\C(=C/c3ccco3)\C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M09 compound treatment -4.0E-4 -4.04E-4 -0.05 0.0016 0.00262 0.38 0.2316 0.5999 3121712 ChemDiv3_008017 CCOC(=O)C(C)(C)Sc1nc2CCSc2c(=O)n1c3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M10 compound treatment 6.0E-4 5.96E-4 0.08 0.0036 0.00462 0.67 0.534 0.7861 3121713 ChemDiv3_008018 COc1ccc(/C=C/2\CC/C(=C\c3ccc(OC)c(Cn4cccn4)c3)/C2=O)cc1Cn5cccn5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M11 compound treatment -0.0094 -0.0094 -1.27 0.0016 0.00262 0.38 -0.6299 -0.4739 1638612 ChemDiv3_008019 Cc1ccc(cc1)n2c(SCC(=O)N3CCCCC3)nc4c5ccccc5[nH]c4c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M12 compound treatment -0.0184 -0.0184 -2.49 -0.0164 -0.0154 -2.25 -3.3511 -0.9987 3027839 ChemDiv3_008020 Brc1csc(/C=C/2\CCC/C(=C\c3cc(Br)cs3)/C2=O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M13 compound treatment -0.0104 -0.0104 -1.41 -0.0144 -0.0134 -1.96 -2.3787 -0.987 3121714 ChemDiv3_008021 CCSC1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)c(Cl)c3)/C(=N)N12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M14 compound treatment 0.0016 0.0016 0.22 0.0106 0.0116 1.7 1.3529 0.7908 3027840 ChemDiv3_008022 CN(C1CCCCC1)S(=O)(=O)c2ccc3oc(C(=O)NCc4ccccc4)c(C)c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M15 compound treatment -0.0244 -0.0244 -3.3 -0.0184 -0.0174 -2.54 -4.1321 -0.9916 3121715 ChemDiv3_008023 CCOc1ccc(cc1)N2C(=O)C(CC(=O)Nc3ccccc3)N(CCN4CCN(C)CC4)C2=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M16 compound treatment -0.0034 -0.00337 -0.46 -4.0E-4 6.26E-4 0.09 -0.2583 -0.5545 3027841 ChemDiv3_008024 CC(C)NC(=O)c1oc2ccc(cc2c1C)S(=O)(=O)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M17 compound treatment -4.0E-4 -4.04E-4 -0.05 -0.0024 -0.00138 -0.2 -0.1816 -0.8671 3121716 ChemDiv3_008025 Clc1cccc(/C=C/2\CC/C(=C\c3cccc(Cl)c3)/C2=O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M18 compound treatment 0.0106 0.0106 1.43 0.0166 0.0176 2.57 2.8344 0.9619 3121717 ChemDiv3_008026 CC1CCC(CC1)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC4CCCCC4C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M19 compound treatment 0.0046 0.0046 0.62 0.0076 0.00866 1.26 1.3343 0.9466 3027842 ChemDiv3_008027 CCOc1ccc(/C=C/2\CC/C(=C\c3ccc(OCC)cc3)/C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M20 compound treatment 0.0106 0.0106 1.43 0.0156 0.0166 2.43 2.731 0.9685 3121718 ChemDiv3_008028 CCc1cccc(NC(=O)C(CC(C)C)NC(=O)C2CCCCC2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M21 compound treatment -0.026 -0.026 -3.52 -0.031 -0.03 -4.38 -5.587 -0.9941 3027843 ChemDiv3_008029 O=C1/C(=C/c2ccsc2)/Cc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M22 compound treatment 6.0E-4 6.26E-4 0.08 -4.0E-4 6.26E-4 0.09 0.1246 0.9993 3121719 ChemDiv3_008030 COc1ccc(cc1OC)S(=O)(=O)N2CCCCC2C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M23 mock treatment -0.0014 -0.00137 -0.19 6.0E-4 0.00162 0.24 0.036 0.1195 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 M24 positive control -0.0974 -0.0974 -13.19 -0.0974 -0.0964 -14.08 -19.282 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N01 compound treatment 0.0026 0.0026 0.35 -0.0034 -0.00238 -0.35 0.0022 0.0045 3027844 ChemDiv3_008031 COc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c3ccc(cc3)C(C)(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N02 compound treatment -0.0014 -0.00137 -0.19 0.0016 0.00263 0.38 0.1398 0.3279 3121720 ChemDiv3_008032 CCC(=O)NC(C)c1nc2ccccc2n1CC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N03 compound treatment 0.0396 0.0396 5.36 0.0466 0.0476 6.96 8.7099 0.9917 3121721 ChemDiv3_008033 COc1ccc(CC(=O)NCCSc2c([nH]c3ccccc23)c4ccccc4)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N04 compound treatment -0.0044 -0.00437 -0.59 -0.0054 -0.00437 -0.64 -0.8706 -0.9993 3027845 ChemDiv3_008034 COc1ccccc1C(=O)NCCCc2nc3ccccc3[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N05 compound treatment -0.0164 -0.0164 -2.22 -0.0174 -0.0164 -2.39 -3.263 -0.9993 3121722 ChemDiv3_008035 CCC(=O)NCCSc1c[nH]c2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N06 compound treatment -4.0E-4 -4.04E-4 -0.05 -0.0044 -0.00338 -0.49 -0.3883 -0.7805 3122110 ChemDiv3_008036 Clc1ccc(cc1)S(=O)(=O)c2nc(oc2SCC(=O)NCC3CCCO3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N07 compound treatment 0.0046 0.0046 0.62 -0.0014 -3.84E-4 -0.06 0.4003 0.6407 3027846 ChemDiv3_008037 Nc1n[nH]c2nc(nc(c3ccccc3)c12)N4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N08 compound treatment -0.0064 -0.00637 -0.86 -0.0064 -0.00537 -0.79 -1.1653 -0.9989 3121904 ChemDiv3_008038 CCCNC(=O)CSc1nc2nc(C)c(Cc3cccc(C)c3)c(C)n2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N09 compound treatment -0.0144 -0.0144 -1.95 -0.0164 -0.0154 -2.25 -2.9682 -0.9975 3027847 ChemDiv3_008039 Brc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c3cccs3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N10 compound treatment 0.0126 0.0126 1.71 0.0136 0.0146 2.14 2.7159 0.9938 3121905 ChemDiv3_008040 Clc1ccc(cc1)n2cc(nc2S(=O)(=O)CC(=O)Nc3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N11 compound treatment 0.0486 0.0486 6.58 0.0539 0.0549 8.02 10.3256 0.9951 3121906 ChemDiv3_008041 O=C(Nc1ccc(cc1)S(=O)(=O)N2CCCCC2)c3cc(nc4ccccc34)c5cccs5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N12 compound treatment -0.0034 -0.0034 -0.46 0.0016 0.00262 0.38 -0.0555 -0.0928 3027848 ChemDiv3_008042 Fc1ccc(cc1)c2nc3ccccn3c2NC(=O)COc4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N13 compound treatment -0.0024 -0.0024 -0.33 6.0E-4 0.00163 0.24 -0.0621 -0.1541 3121907 ChemDiv3_008043 CCC(C)NC(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N14 compound treatment 0.0166 0.0166 2.25 0.0256 0.0266 3.89 4.3385 0.966 3027849 ChemDiv3_008044 CCC(C(=O)Nc1c(nc2cc(C)ccn12)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N15 compound treatment -0.0054 -0.00537 -0.73 -0.0064 -0.00537 -0.79 -1.0696 -0.9993 3121908 ChemDiv3_008045 COc1cc2c(cn(CC(C)C)c(=O)c2cc1OC)C(=O)N3CCN(CC3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N16 compound treatment 0.0116 0.0116 1.57 0.0316 0.0326 4.77 4.4798 0.8928 3121909 ChemDiv3_008046 Cc1ccccc1Cn2cc(c3ccccc23)S(=O)(=O)CC(=O)Nc4ccc5OCCOc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N17 compound treatment -0.0234 -0.0234 -3.17 -0.0224 -0.0214 -3.12 -4.4496 -1.0 3027850 ChemDiv3_008047 Cc1ccccc1Nc2c(nc3c[n+](CC(=O)N)ccn23)c4ccsc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N18 compound treatment 0.0266 0.0266 3.6 0.0306 0.0316 4.62 5.8124 0.9924 3121910 ChemDiv3_008048 CCC(C)NC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N19 compound treatment 0.0056 0.00559 0.76 0.0086 0.00966 1.41 1.5324 0.9573 3027851 ChemDiv3_008049 Cc1cccc(N2CCN(CC2)C(=O)Cc3ccc(cc3)n4c(=O)[nH]c5ccsc5c4=O)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N20 compound treatment 0.0146 0.0146 1.98 0.0196 0.0206 3.01 3.5272 0.9791 3121911 ChemDiv3_008050 CCc1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N21 compound treatment -4.0E-4 -4.04E-4 -0.05 0.0156 0.0166 2.43 1.6781 0.691 3121912 ChemDiv3_008051 Cc1ccc(CCNC(=O)C2CCC(Cn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N22 compound treatment 0.0516 0.0516 6.98 0.0579 0.0589 8.61 11.026 0.9946 3027852 ChemDiv3_008052 COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)NC4CCCCC4)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N23 mock treatment -0.0034 -0.00337 -0.46 -0.0044 -0.00337 -0.49 -0.6715 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 N24 positive control -0.0964 -0.0964 -13.05 -0.0974 -0.0964 -14.08 -19.1863 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O01 compound treatment 0.0176 0.0176 2.38 0.0086 0.00966 1.41 2.682 0.9687 3121913 ChemDiv3_008053 COc1ccc(cc1OC)c2cc(nc(NC(C)c3ccccc3)n2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O02 compound treatment -0.0074 -0.0074 -1.0 6.0E-4 0.00162 0.24 -0.5418 -0.5261 3027853 ChemDiv3_008054 CC1C/C(=C\c2cccn2C)/C(=O)\C(=C/c3cccn3C)\C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O03 compound treatment -0.0034 -0.00337 -0.46 -0.0014 -3.74E-4 -0.05 -0.3616 -0.7861 3121914 ChemDiv3_008055 CCCNS(=O)(=O)c1cc(Br)cc2CCN(C(=O)CC)c21 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O04 compound treatment -0.0054 -0.0054 -0.73 -0.0134 -0.0124 -1.81 -1.7967 -0.9206 3121915 ChemDiv3_008056 COc1cc(/C=C/2\CCc3ccccc3C2=O)ccc1OCCC(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O05 compound treatment 0.0146 0.0146 1.98 0.0166 0.0176 2.57 3.2173 0.9915 3027854 ChemDiv3_008057 CCN(c1ccc(C)c(C)c1)S(=O)(=O)c2cc(Br)cc3CC(C)N(C(=O)C)c32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O06 compound treatment 0.0556 0.0556 7.53 0.0536 0.0546 7.98 10.9647 0.9996 3121916 ChemDiv3_008058 Cc1cc(/C=C/2\CCC(C3CCCC3)C2=O)c(C)n1c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O07 compound treatment 0.0066 0.0066 0.89 6.0E-4 0.00162 0.24 0.7984 0.8644 3121917 ChemDiv3_008059 CN1CCN(CC1)c2cc(C)c3cc(NC(=O)C4CCC(CC4)C(C)(C)C)ccc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O08 compound treatment 0.0126 0.0126 1.71 0.0146 0.0156 2.28 2.8192 0.9897 3121918 ChemDiv3_008060 COc1cccc(/C=C/2\CC(C/C(=C/c3cccc(OC)c3OC)/C2=O)C(C)(C)C)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O09 compound treatment 0.0126 0.0126 1.71 0.0046 0.00562 0.82 1.786 0.9438 3027902 ChemDiv3_008061 Clc1ccc(cc1)n2c(SCC(=O)Nc3nccs3)nc4CCSc4c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O10 compound treatment -0.0551 -0.0551 -7.46 -0.0443 -0.0433 -6.32 -9.7467 -0.9966 3121919 ChemDiv3_008062 Fc1ccc(/C=C/2\CCC/C(=C\c3ccc(F)c(F)c3)/C2=O)cc1F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O11 compound treatment -0.0114 -0.0114 -1.54 0.0136 0.0146 2.14 0.4184 0.1588 1129536 ChemDiv3_008063 CCCSc1nc2c3ccccc3[nH]c2c(=O)n1c4cc(C)cc(C)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O12 compound treatment 0.0176 0.0176 2.38 0.0296 0.0306 4.47 4.8475 0.9565 3121920 ChemDiv3_008064 CN1C/2CCC1/C(=C/c3ccccc3)/C(=O)\C2=C\c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O13 compound treatment 0.0016 0.0016 0.22 6.0E-4 0.00162 0.24 0.3198 0.999 1241030 ChemDiv3_008065 COc1ccc(cc1)C(O)C(Nc2ccccc2)c3nc4ccccc4n3C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O14 compound treatment 0.0266 0.0266 3.6 0.0256 0.0266 3.89 5.2958 0.9993 3027903 ChemDiv3_008066 CN(C1CCCCC1)S(=O)(=O)c2ccc3oc(C(=O)NC4CCCC4)c(C)c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O15 compound treatment -0.0074 -0.00737 -1.0 -0.0044 -0.00337 -0.49 -1.0544 -0.9471 3121921 ChemDiv3_008067 CCN1C(=O)C(CC(=O)Nc2ccc(Br)cc2)N(CCNC(=O)C)C1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O16 compound treatment -0.0044 -0.00437 -0.59 -0.0054 -0.00437 -0.64 -0.8706 -0.9993 3027904 ChemDiv3_008068 CN(Cc1ccccc1)C(=O)C2C(N(C)C(=O)c3ccccc23)c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O17 compound treatment 0.0146 0.0146 1.98 0.0096 0.0106 1.55 2.494 0.9928 3121922 ChemDiv3_008069 O=C/1/C(=C/c2cccnc2)/CC\C1=C/c3cccnc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O18 compound treatment -0.0044 -0.00436 -0.59 6.0E-4 0.00163 0.24 -0.2497 -0.3922 3121923 ChemDiv3_008070 CC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NC2CCC(C)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O19 compound treatment -0.0114 -0.0114 -1.54 -0.0144 -0.0134 -1.96 -2.4744 -0.9931 3027905 ChemDiv3_008071 Brc1ccc(/C=C\2/CC\C(=C\c3ccc(Br)o3)\C2=O)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O20 compound treatment -0.0054 -0.00537 -0.73 -0.0064 -0.00534 -0.78 -1.0665 -0.9994 3121924 ChemDiv3_008072 CC(C)CC(NC(=O)C1CCCCC1)C(=O)NCc2ccccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O21 compound treatment -0.0044 -0.0044 -0.6 0.0146 0.0156 2.28 1.1918 0.5054 3027906 ChemDiv3_008073 CN1CCCc2cc(/C=C/3\Cc4ccccc4C3=O)ccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O22 compound treatment -0.0054 -0.0054 -0.73 -0.0054 -0.00438 -0.64 -0.9702 -0.9978 1198561 ChemDiv3_008074 OC(=O)C1CCCCN1S(=O)(=O)c2cccc3nsnc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O23 mock treatment -0.0054 -0.00537 -0.73 -0.0064 -0.00537 -0.79 -1.0696 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 O24 positive control -0.0984 -0.0984 -13.32 -0.1 -0.099 -14.46 -19.6463 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P01 compound treatment -0.0054 -0.00537 -0.73 -0.0114 -0.0104 -1.52 -1.5872 -0.9433 3121925 ChemDiv3_008075 CC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NCc2ccccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P02 compound treatment -0.0034 -0.00337 -0.46 -0.0034 -0.00237 -0.35 -0.5682 -0.9908 3027907 ChemDiv3_008076 CCCC(=O)NCCc1nc2ccccc2n1CCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P03 compound treatment 0.0336 0.0336 4.55 0.0366 0.0376 5.5 7.1024 0.9956 3121926 ChemDiv3_008077 COc1ccc(cc1)c2[nH]c3ccccc3c2SCCNC(=O)c4ccc5OCOc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P04 compound treatment -0.0124 -0.0124 -1.68 -0.0064 -0.00537 -0.79 -1.7426 -0.9401 3027908 ChemDiv3_008078 Cn1c(nc2ccccc12)C(Cc3ccccc3)NC(=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P05 compound treatment -0.0144 -0.0144 -1.95 -0.0124 -0.0114 -1.66 -2.5549 -0.9969 3121927 ChemDiv3_008079 Cc1[nH]c2ccccc2c1SCCNC(=O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P06 compound treatment 0.0086 0.0086 1.16 0.0016 0.00262 0.38 1.0932 0.8924 3121928 ChemDiv3_008080 Cc1ccc(cc1)c2nc(c(SCC(=O)N)o2)S(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P07 compound treatment -0.0054 -0.00536 -0.73 -0.0094 -0.00841 -1.23 -1.3827 -0.9684 3027909 ChemDiv3_008081 CC(C)c1ccc(cc1)c2nc(nc3nn4c(C)cc(C)nc4c23)N5CCOCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P08 compound treatment 0.0026 0.00259 0.35 -0.0054 -0.00441 -0.64 -0.2085 -0.2841 3122111 ChemDiv3_008082 CC1CCCC(NC(=O)CSc2nc3nc(C)c(Cc4ccccc4Cl)c(C)n3n2)C1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P09 compound treatment -0.0114 -0.0114 -1.54 -0.0144 -0.0134 -1.96 -2.4744 -0.9931 3027910 ChemDiv3_008083 CC1CCCN(C1)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P10 compound treatment -0.0074 -0.00737 -1.0 -0.0104 -0.00938 -1.37 -1.6754 -0.9878 3122112 ChemDiv3_008084 CC(=O)NC1=NN(C(S1)/C=C/c2ccccc2)C(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P11 compound treatment 0.0346 0.0346 4.68 0.0649 0.0659 9.63 10.1219 0.9451 3122113 ChemDiv3_008085 O=C(NCCN1CCCc2ccccc12)c3cc(nc4ccccc34)c5cccs5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P12 compound treatment -0.0094 -0.00936 -1.27 -0.0064 -0.00537 -0.79 -1.4516 -0.9735 3027911 ChemDiv3_008086 Fc1ccc(cc1)c2nc3ccccn3c2NC(=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P13 compound treatment -0.0064 -0.00637 -0.86 -0.0044 -0.00337 -0.49 -0.9587 -0.9648 3122114 ChemDiv3_008087 CCn1cc(C(=O)N(C)C2CCCCC2)c3cc(OC)c(OC)cc3c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P14 compound treatment -0.0114 -0.0114 -1.54 -0.0114 -0.0104 -1.52 -2.1644 -1.0 3027912 ChemDiv3_008088 COc1ccc(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P15 compound treatment -0.0074 -0.00737 -1.0 -0.0084 -0.00737 -1.08 -1.4677 -0.9993 3122115 ChemDiv3_008089 COc1ccc(CCNC(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P16 compound treatment -0.0124 -0.0124 -1.68 -0.0154 -0.0144 -2.1 -2.6734 -0.9938 3027913 ChemDiv3_008090 Clc1ccc(Cn2cc(c3ccccc23)S(=O)(=O)CC(=O)N4CCCC4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P17 compound treatment -0.0154 -0.0154 -2.09 -0.0144 -0.0134 -1.96 -2.8573 -0.9995 3122116 ChemDiv3_008091 COc1ccc(Nc2c(nc3cnccn23)c4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P18 compound treatment 0.0176 0.0176 2.38 0.0106 0.0116 1.7 2.8845 0.9862 3122117 ChemDiv3_008092 CCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P19 compound treatment -0.0144 -0.0144 -1.95 0.0016 0.00262 0.38 -1.1085 -0.5579 3027914 ChemDiv3_008093 Clc1ccc(CNC(=O)c2ccc(Cn3c(=O)[nH]c4ccsc4c3=O)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P20 compound treatment -0.0044 -0.00437 -0.59 -0.0094 -0.00834 -1.22 -1.2807 -0.945 3122118 ChemDiv3_008094 OC(=O)c1[nH]c2ccccc2c1CC(=O)N3CCN(CC3)c4ccccc4F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P21 compound treatment -0.0094 -0.00937 -1.27 -0.0134 -0.0124 -1.81 -2.1768 -0.9849 3027915 ChemDiv3_008095 Cc1ccc(NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P22 compound treatment 0.0286 0.0286 3.87 0.0236 0.0246 3.6 5.2806 0.9993 3122119 ChemDiv3_008096 COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc4cccc(C)c4)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P23 mock treatment -0.0054 -0.00537 -0.73 -0.0124 -0.0114 -1.66 -1.6905 -0.9312 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2023 P24 positive control -0.0994 -0.0994 -13.46 -0.102 -0.101 -14.75 -19.9487 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A01 compound treatment 0.003 0.003 0.41 -0.002 -0.00111 -0.16 0.1728 0.3956 3029892 ChemDiv3_009505 CC1CCN(CC1)C(=O)CN(C)S(=O)(=O)c2cccc3nsnc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A02 compound treatment 0.022 0.022 2.98 0.0159 0.0168 2.45 3.8409 0.9954 3029893 ChemDiv3_009506 Cc1cc(C)c2sc(nc2c1)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A03 compound treatment -0.029 -0.029 -3.93 -0.028 -0.0271 -3.96 -5.5767 -1.0 3121157 ChemDiv3_009507 COc1ccc(OC)c(c1)C2N(Cc3ccc(C)cc3)CCCN2Cc4ccc(F)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A04 compound treatment -0.03 -0.03 -4.06 -0.04 -0.0391 -5.71 -6.9122 -0.986 3029896 ChemDiv3_009508 N=C/1N2C=CSC2=NC(=O)\C1=C/c3ccc(SC4CCCCC4)o3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A05 compound treatment 0.0069 0.00694 0.94 0.0029 0.00381 0.56 1.0582 0.969 3121158 ChemDiv3_009509 CC1CN(CC(C)O1)C(=O)CCn2c(=O)oc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A06 compound treatment 0.005 0.00499 0.68 0.0029 0.00381 0.56 0.8716 0.9955 3121159 ChemDiv3_009510 O=C(CSc1c2CCCc2nc3ccccc13)N4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A07 compound treatment 0.0019 0.00194 0.26 0.0059 0.00681 1.0 0.8896 0.8639 3029899 ChemDiv3_009511 CC(C)NC(=O)CCn1c(=O)sc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A08 compound treatment 0.0029 0.00294 0.4 0.0029 0.00381 0.56 0.6753 0.9863 3029968 ChemDiv3_009512 COc1ccc(cc1)n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A09 compound treatment 0.006 0.006 0.81 -0.0051 -0.00421 -0.61 0.1397 0.1372 3029970 ChemDiv3_009513 CC(C1Sc2ccccc2N(Cc3ccc(F)cc3)C1=O)C(=O)NC4CCCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A10 compound treatment -1.0E-4 -1.03E-4 -0.01 -0.0051 -0.00421 -0.61 -0.4443 -0.7229 3029973 ChemDiv3_009514 CCc1ccc(cc1)n2c(nc3ccccc3c2=O)N(C)Cc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A11 compound treatment 0.0049 0.00494 0.67 0.0029 0.00381 0.56 0.8668 0.9959 3029974 ChemDiv3_009515 Cn1c(cc2c(=O)[nH]c3ccccc3c12)C(=O)N4CCCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A12 compound treatment 0.0049 0.0049 0.66 0.0039 0.00479 0.7 0.9642 0.9996 3029975 ChemDiv3_009516 CC1CCC(CC1)NS(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A13 compound treatment -0.04 -0.04 -5.42 -0.0341 -0.0332 -4.85 -7.2599 -0.9985 3121160 ChemDiv3_009517 CC1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A14 compound treatment 0.0049 0.00494 0.67 -1.0E-4 8.15E-4 0.12 0.5568 0.8202 3029978 ChemDiv3_009518 CCCCN(C)S(=O)(=O)c1ccc2n(C)c(=O)oc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A15 compound treatment 0.0049 0.00494 0.67 0.0019 0.00281 0.41 0.7635 0.9728 3121161 ChemDiv3_009519 O=C(CSc1c2CCCCc2nc3ccccc13)NC4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A16 compound treatment 0.0049 0.00494 0.67 0.0019 0.00281 0.41 0.7635 0.9728 3029981 ChemDiv3_009520 COc1ccc(cc1)N(C)S(=O)(=O)c2ccc3n(C)c(=O)oc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A17 compound treatment -0.0221 -0.0221 -2.99 -0.024 -0.0231 -3.38 -4.5029 -0.9982 3121162 ChemDiv3_009521 CC1CCCN(C1)c2c3CCCCc3nc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A18 compound treatment -0.009 -0.009 -1.22 -0.012 -0.0111 -1.62 -2.0091 -0.99 3029984 ChemDiv3_009522 CN(C1CCCCC1)S(=O)(=O)c2ccc3n(C)cc(C(=O)NCCN4CCCC4)c(=O)c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A19 compound treatment 0.0109 0.0109 1.48 0.0159 0.0168 2.45 2.7783 0.9704 3121163 ChemDiv3_009523 CC1(C)CC(=O)c2sc(Nc3nc4c(F)cccc4s3)nc2C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A20 compound treatment 0.0 -2.5E-6 0.0 0.001 0.00189 0.28 0.1955 0.7062 3121164 ChemDiv3_009524 CCn1cc(C(=O)N2CCCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A21 compound treatment 0.033 0.033 4.47 0.0309 0.0318 4.65 6.4436 0.9998 3029987 ChemDiv3_009525 Fc1ccc(Nc2nc3ccc(F)cc3s2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A22 compound treatment 0.001 9.97E-4 0.14 0.0019 0.00279 0.41 0.3842 0.8934 3121165 ChemDiv3_009526 CCN(CC)S(=O)(=O)c1ccc2n(CC=C)cc(C(=O)NC3CCCC3)c(=O)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A23 mock treatment 0.0049 0.00494 0.67 0.0039 0.00481 0.7 0.9701 0.9997 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 A24 positive control -0.0981 -0.0981 -13.28 -0.0981 -0.0972 -14.2 -19.4337 -0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B01 compound treatment -0.0031 -0.00306 -0.41 -0.0061 -0.00519 -0.76 -0.8289 -0.9598 3029990 ChemDiv3_009527 Cc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)N3CCC4(CC3)OCCO4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B02 compound treatment 0.0029 0.00294 0.4 -1.0E-4 8.15E-4 0.12 0.3654 0.8802 3029992 ChemDiv3_009528 CC(C)NC(=O)c1cc(C)nn1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B03 compound treatment 0.0039 0.00394 0.53 0.0029 0.00381 0.56 0.7711 0.9998 3030151 ChemDiv3_009529 CCN(CC)C(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B04 compound treatment -1.0E-4 -6.25E-5 -0.01 9.0E-4 0.00181 0.27 0.1815 0.6842 3030154 ChemDiv3_009530 CC1=C(C(=O)Nc2ccccc2Br)C3(CCCCC3)OC1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B05 compound treatment -0.0011 -0.00106 -0.14 -1.0E-4 8.12E-4 0.12 -0.0178 -0.0956 3030157 ChemDiv3_009531 Clc1cccc(Cl)c1S(=O)(=O)Cc2ccc(o2)C(=O)N3CCN(Cc4ccccc4)CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B06 compound treatment 0.0029 0.00294 0.4 -0.0011 -1.85E-4 -0.03 0.2621 0.6575 3030158 ChemDiv3_009532 CCCN(CCC)C(=O)C1=C(C)C(=O)OC21CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B07 compound treatment -0.0151 -0.0151 -2.04 -0.0171 -0.0162 -2.37 -3.1199 -0.9973 3030161 ChemDiv3_009533 Cc1oc(nc1CN2CCC(CC2)C(=O)NCc3ccc(Cl)cc3)c4cccc(Cl)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B08 compound treatment 0.0897 0.0897 12.14 0.0653 0.0662 9.67 15.4253 0.9936 3030163 ChemDiv3_009534 COc1ccc(CCNc2cc(C)nc3c(c(C)nn23)c4ccc(OC)c(OC)c4)c(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B09 compound treatment 0.0019 0.00194 0.26 -0.0021 -0.00119 -0.17 0.063 0.2005 3121166 ChemDiv3_009535 Cc1oc(nc1CSCC(=O)NC2CCCC2)c3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B10 compound treatment 0.034 0.034 4.6 0.021 0.0219 3.2 5.5165 0.9842 3030165 ChemDiv3_009536 Cc1c(sc2nc(cn12)c3ccccc3)C(=O)N4CCCc5ccccc45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B11 compound treatment 0.0029 0.00294 0.4 -0.0021 -0.00119 -0.17 0.1588 0.366 3121167 ChemDiv3_009537 Cc1oc(nc1CSCC(=O)NC2CC2)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B12 compound treatment -0.0111 -0.0111 -1.5 -0.015 -0.0141 -2.06 -2.5201 -0.988 3030168 ChemDiv3_009538 Cc1cc2cc(CNC(=O)C3CCCCC3)ccc2[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B13 compound treatment -1.0E-4 -6.25E-5 -0.01 -0.0051 -0.00419 -0.61 -0.4384 -0.7168 3121168 ChemDiv3_009539 Cc1oc(nc1CS(=O)CC(=O)NCc2ccccn2)c3ccccc3F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B14 compound treatment -0.0251 -0.0251 -3.4 -0.0211 -0.0202 -2.95 -4.4905 -0.9975 3121169 ChemDiv3_009540 Cc1cc2cc(CNC(=O)Cc3cccc(C)c3)ccc2[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B15 compound treatment -0.0031 -0.00306 -0.41 -0.0061 -0.00519 -0.76 -0.8289 -0.9598 3030241 ChemDiv3_009541 COc1ccc(cc1OC)c2nc(CS(=O)CC(=O)NC(C)c3ccccc3)c(C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B16 compound treatment -1.0E-4 -6.45E-5 -0.01 -1.0E-4 8.15E-4 0.12 0.078 0.6535 3030245 ChemDiv3_009542 Cc1cc2cc(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)ccc2n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B17 compound treatment 0.0219 0.0219 2.96 0.003 0.00389 0.57 2.4985 0.8277 3030246 ChemDiv3_009543 Cc1oc(nc1CS(=O)(=O)CC(=O)NCc2ccc3OCOc3c2)c4ccccc4C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B18 compound treatment 0.0 -2.5E-6 0.0 -0.0021 -0.00121 -0.18 -0.1247 -0.7085 3030247 ChemDiv3_009544 Fc1ccc(cc1F)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B19 compound treatment 0.0039 0.00394 0.53 -1.0E-4 8.15E-4 0.12 0.4611 0.8442 3030251 ChemDiv3_009545 CCN1C(=O)c2ccccc2S(=O)c3ccc(cc13)C(=O)NCC(OC)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B20 compound treatment 0.028 0.028 3.79 0.023 0.0239 3.49 5.1488 0.9992 3030252 ChemDiv3_009546 O=C1N(Cc2ccc3[nH]c4CCCCc4c3c2)C(=O)c5ccccc15 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B21 compound treatment -0.0191 -0.0191 -2.59 -0.024 -0.0231 -3.38 -4.2157 -0.9913 3121348 ChemDiv3_009547 CN(C)CCNC(=O)c1ccc2c(c1)N(Cc3ccc(F)cc3)C(=O)c4ccccc4S2(=O)=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B22 compound treatment 0.0229 0.0229 3.1 0.033 0.0339 4.95 5.6938 0.9745 3030257 ChemDiv3_009548 Cc1cc2cc(CNC(=S)Nc3ccccc3)ccc2n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B23 mock treatment 0.0029 0.00294 0.4 0.0029 0.00381 0.56 0.6753 0.9863 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 B24 positive control -0.0951 -0.0951 -12.87 -0.0971 -0.0962 -14.06 -19.0432 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C01 compound treatment 0.003 0.00299 0.4 -0.0011 -1.85E-4 -0.03 0.2669 0.6583 3121349 ChemDiv3_009549 O=C(C(Cc1ccccc1)NS(=O)(=O)c2cccc3nsnc23)N4CCC5(CC4)OCCO5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C02 compound treatment 9.0E-4 9.37E-4 0.13 0.0029 0.00381 0.56 0.4839 0.8464 3030261 ChemDiv3_009550 COc1ccc(C)c2sc(nc12)N3CCN(CC3)c4nc5c(OC)ccc(C)c5s4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C03 compound treatment 0.0149 0.0149 2.02 0.0079 0.00879 1.29 2.3347 0.9763 3121350 ChemDiv3_009551 Cc1ccc(cc1)n2c(=O)n(Cc3ccccc3F)c4cc(ccc4c2=O)C(=O)NCc5ccco5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C04 compound treatment 0.0179 0.0179 2.42 0.0219 0.0228 3.33 4.0683 0.9878 3030646 ChemDiv3_009552 Cn1nc(c2ccc(Cl)cc2)c3cc(sc13)C(=O)N4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C05 compound treatment -1.0E-4 -6.25E-5 -0.01 0.0019 0.00281 0.41 0.2848 0.6924 3121351 ChemDiv3_009553 CC(C)NC(=O)CCn1c(=O)oc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C06 compound treatment -0.001 -0.001 -0.14 -0.0011 -2.05E-4 -0.03 -0.1172 -0.843 3121352 ChemDiv3_009554 Clc1ccc2nc3CCCCc3c(SCC(=O)NCCN4CCOCC4)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C07 compound treatment 0.0019 0.00194 0.26 -0.0011 -1.85E-4 -0.03 0.1663 0.6308 3030650 ChemDiv3_009555 O=C(CCn1c(=O)sc2ccccc12)NCc3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C08 compound treatment 0.006 0.00599 0.81 0.0029 0.00384 0.56 0.9704 0.984 3121353 ChemDiv3_009556 CC(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C09 compound treatment 0.034 0.034 4.6 0.0489 0.0498 7.28 8.399 0.9756 3121354 ChemDiv3_009557 CC(C1Sc2ccccc2N(Cc3cc(C)ccc3C)C1=O)C(=O)NCCc4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C10 compound treatment 0.021 0.021 2.84 0.016 0.0169 2.47 3.7555 0.9975 3030655 ChemDiv3_009558 CCc1ccc(cc1)n2c(nc3ccccc3c2=O)N4CCC(C)CC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C11 compound treatment 0.0079 0.0079 1.07 0.013 0.0139 2.03 2.1916 0.9551 3030656 ChemDiv3_009559 Cn1c(cc2c(=O)[nH]c3ccccc3c12)C(=O)N4CCN(CC4)c5ccccc5F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C12 compound treatment 0.024 0.024 3.25 0.035 0.0359 5.24 6.0057 0.9735 3121355 ChemDiv3_009560 CC1Cc2ccccc2N1S(=O)(=O)c3ccc4n(C)c(=O)c(=O)n(C)c4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C13 compound treatment 0.01 0.01 1.35 0.011 0.0119 1.74 2.1859 0.9924 3121356 ChemDiv3_009561 Cn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCc4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C14 compound treatment 0.008 0.00799 1.08 0.0059 0.00681 1.0 1.4687 0.9992 3030662 ChemDiv3_009562 CC1CCC(CC1)NS(=O)(=O)c2ccc3n(C)c(=O)oc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C15 compound treatment -0.001 -0.001 -0.14 -0.0041 -0.00324 -0.47 -0.4302 -0.8748 3121357 ChemDiv3_009563 CCC(C)NC(=O)CSc1c2CCCCc2nc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C16 compound treatment -0.0261 -0.0261 -3.53 -0.0261 -0.0252 -3.68 -5.1028 -0.9998 3121358 ChemDiv3_009564 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCCN3CCC(Cc4ccccc4)CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C17 compound treatment -0.0218 -0.0218 -2.95 -0.0243 -0.0234 -3.42 -4.5052 -0.9973 3030711 ChemDiv3_009565 CCc1ccc(Nc2c3CCCCc3nc4ccccc24)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C18 compound treatment -0.0011 -0.0011 -0.15 -0.002 -0.00111 -0.16 -0.2197 -0.9992 3121359 ChemDiv3_009566 CC1CCN(CC1)S(=O)(=O)c2ccc3n(C)cc(C(=O)N(C)Cc4ccccc4)c(=O)c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C19 compound treatment 0.039 0.039 5.28 0.0469 0.0478 6.98 8.671 0.9905 3030714 ChemDiv3_009567 Fc1cccc2sc(NCc3ccccc3)nc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C20 compound treatment 0.0049 0.00494 0.67 0.0029 0.00381 0.56 0.8668 0.9959 3121360 ChemDiv3_009568 CCn1cc(C(=O)NCc2ccccc2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C21 compound treatment 0.0 -2.5E-6 0.0 -1.0E-4 8.15E-4 0.12 0.084 0.7051 3030717 ChemDiv3_009569 Fc1ccc2nc(Nc3nnc(o3)c4ccco4)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C22 compound treatment -0.019 -0.019 -2.57 -0.0201 -0.0192 -2.81 -3.8032 -0.9991 3121361 ChemDiv3_009570 CCN(CC)S(=O)(=O)c1ccc2n(CC=C)cc(C(=O)NCCN3CCCCCC3)c(=O)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C23 mock treatment 0.0019 0.00194 0.26 9.0E-4 0.00181 0.27 0.373 1.0 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 C24 positive control -0.0961 -0.0961 -13.01 -0.0983 -0.0974 -14.23 -19.2629 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D01 compound treatment 0.0089 0.0089 1.2 0.007 0.00789 1.15 1.6674 0.9998 3030721 ChemDiv3_009571 CC(C)CCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D02 compound treatment 9.0E-4 9.37E-4 0.13 -0.0021 -0.00119 -0.17 -0.0327 -0.1523 3121362 ChemDiv3_009572 CCCNC(=O)c1cc(C)nn1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D03 compound treatment 0.0029 0.00294 0.4 -0.0021 -0.00119 -0.17 0.1588 0.366 3030724 ChemDiv3_009573 Cc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D04 compound treatment 9.0E-4 9.36E-4 0.13 -0.006 -0.00516 -0.75 -0.4431 -0.5801 3121363 ChemDiv3_009574 CC1=C(C(=O)NCc2ccco2)C3(CCCCC3)OC1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D05 compound treatment 9.0E-4 9.37E-4 0.13 -0.0021 -0.00119 -0.17 -0.0327 -0.1523 3121364 ChemDiv3_009575 Clc1cccc(Cl)c1S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D06 compound treatment 9.0E-4 9.37E-4 0.13 -0.0021 -0.00119 -0.17 -0.0327 -0.1523 3029682 ChemDiv3_009576 CC1=C(C(=O)N2CCCCC2)C3(CCCCC3)OC1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D07 compound treatment -0.0361 -0.0361 -4.89 -0.0341 -0.0332 -4.85 -6.8865 -1.0 3121365 ChemDiv3_009577 Cc1oc(nc1CN2CCC(CC2)C(=O)NCCCN3CCCC3)c4cccc(Cl)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D08 compound treatment 0.0487 0.0487 6.59 0.0532 0.0541 7.9 10.2504 0.9959 3121366 ChemDiv3_009578 COc1ccc(cc1OC)c2c(C)nn3c(cc(C)nc23)N4CCc5ccccc45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D09 compound treatment 0.0 -2.5E-6 0.0 -0.001 -1.05E-4 -0.02 -0.0111 -0.7225 3029686 ChemDiv3_009579 CSc1ccc(cc1)c2nc(CSCC(=O)N3CCCC3)c(C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D10 compound treatment 0.0029 0.00294 0.4 -0.0041 -0.00319 -0.47 -0.0479 -0.0782 3029687 ChemDiv3_009580 CNC(=O)c1sc2nc(cn2c1C)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D11 compound treatment 0.0049 0.00494 0.67 9.0E-4 0.00181 0.27 0.6601 0.918 3121367 ChemDiv3_009581 Cc1oc(nc1CSCC(=O)N2CCC3(CC2)OCCO3)c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D12 compound treatment -0.008 -0.008 -1.08 -0.0151 -0.0142 -2.08 -2.2337 -0.954 3121368 ChemDiv3_009582 Cc1cc2cc(CNC(=O)C3(CC4CC5CC(C4)C3)C5)ccc2[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D13 compound treatment -0.0041 -0.00406 -0.55 -0.0051 -0.00419 -0.61 -0.8213 -0.9986 3029691 ChemDiv3_009583 Cc1oc(nc1CS(=O)CC(=O)NC2CCCCCC2)c3cccc(C)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D14 compound treatment 0.0089 0.0089 1.2 0.0089 0.00979 1.43 1.8637 0.9963 3121369 ChemDiv3_009584 Cc1cc2cc(CNC(=O)Cc3cccc4ccccc34)ccc2[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D15 compound treatment -0.0081 -0.00806 -1.09 -0.0121 -0.0112 -1.64 -1.9295 -0.9806 3121370 ChemDiv3_009585 CN(Cc1ccccc1)C(=O)CS(=O)Cc2nc(oc2C)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D16 compound treatment -0.013 -0.013 -1.76 -0.0091 -0.00821 -1.2 -2.0924 -0.9825 3029749 ChemDiv3_009586 Cc1cc2cc(CNC(=O)COc3ccc4ccccc4c3)ccc2n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D17 compound treatment 9.0E-4 9.37E-4 0.13 -0.0051 -0.00419 -0.61 -0.3426 -0.5487 3121371 ChemDiv3_009587 COC(CNC(=O)c1ccc2S(=O)c3ccccc3C(=O)N(Cc4ccccc4F)c2c1)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D18 compound treatment -0.013 -0.013 -1.76 -0.0161 -0.0152 -2.22 -2.8156 -0.9934 3029751 ChemDiv3_009588 FC(F)(F)c1ccc(cc1)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D19 compound treatment 0.0579 0.0579 7.84 0.045 0.0459 6.71 10.2839 0.997 3121372 ChemDiv3_009589 CCN1C(=O)c2ccccc2S(=O)(=O)c3ccc(cc13)C(=O)N4CCc5ccccc45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D20 compound treatment -0.0221 -0.0221 -2.99 -0.0201 -0.0192 -2.81 -4.1 -0.9995 3029753 ChemDiv3_009590 Cc1cc2cc(CNS(=O)(=O)c3ccccc3)ccc2n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D21 compound treatment -0.0311 -0.0311 -4.21 -0.0351 -0.0342 -5.0 -6.5112 -0.9964 3121373 ChemDiv3_009591 CN(C)CCNC(=O)c1ccc2c(c1)N(Cc3cc(C)ccc3C)C(=O)c4ccccc4S2(=O)=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D22 compound treatment -0.0051 -0.00506 -0.69 -0.0041 -0.00319 -0.47 -0.8137 -0.9822 3029756 ChemDiv3_009592 CNC(=S)NCc1ccc2[nH]c3CCCCc3c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D23 mock treatment 0.0039 0.00394 0.53 9.0E-4 0.00181 0.26 0.5641 0.9478 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 D24 positive control -0.0951 -0.0951 -12.87 -0.0961 -0.0952 -13.91 -18.9399 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E01 compound treatment 0.0 -2.5E-6 0.0 -0.0061 -0.00519 -0.76 -0.5359 -0.7074 3121547 ChemDiv3_009593 CC1CC(C)CN(C1)C(=O)C(Cc2ccccc2)NS(=O)(=O)c3cccc4nsnc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E02 compound treatment 0.0069 0.0069 0.93 0.005 0.00589 0.86 1.2693 0.9992 3029759 ChemDiv3_009594 C1Oc2cc3nc(sc3cc2O1)N4CCc5ccccc5C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E03 compound treatment 0.007 0.007 0.95 0.0029 0.00379 0.55 1.0619 0.9675 3121548 ChemDiv3_009595 Cc1cc(N)nn1C(=O)Cn2c(=O)n(CC=C)c(=O)c3ccc(cc23)C(=O)NCc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E04 compound treatment 0.0299 0.0299 4.05 0.03 0.0309 4.51 6.0539 0.9985 3029762 ChemDiv3_009596 CCCCN(CC)C(=O)c1cc2c(nn(C)c2s1)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E05 compound treatment 9.0E-4 9.37E-4 0.13 -0.0031 -0.00219 -0.32 -0.136 -0.3959 3121549 ChemDiv3_009597 CC1CC(CC(C)(C)C1)NC(=O)CCn2c(=O)oc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E06 compound treatment 0.0 -2.5E-6 0.0 -0.005 -0.00411 -0.6 -0.4244 -0.7075 3029765 ChemDiv3_009598 Clc1ccc2nc3CCCCc3c(SCC(=O)NCc4ccccn4)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E07 compound treatment 0.0029 0.00294 0.4 -1.0E-4 8.15E-4 0.12 0.3654 0.8802 3029822 ChemDiv3_009599 O=C(CCn1c(=O)sc2ccccc12)NCCCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E08 compound treatment -0.0031 -0.00306 -0.41 -0.0031 -0.00219 -0.32 -0.5189 -0.9917 3121550 ChemDiv3_009600 Fc1ccc(cc1)n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc4c(F)cccc4Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E09 compound treatment 0.025 0.025 3.38 0.0289 0.0298 4.35 5.4712 0.9922 3029825 ChemDiv3_009601 CC(C1Sc2ccccc2N(Cc3cc(C)ccc3C)C1=O)C(=O)NCc4ccc5OCOc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E10 compound treatment 0.019 0.019 2.57 0.0159 0.0168 2.45 3.5537 0.9997 3121551 ChemDiv3_009602 CC1CN(CCN1c2cccc(C)c2)c3nc4ccccc4c(=O)n3Cc5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E11 compound treatment 0.0189 0.0189 2.56 0.015 0.0159 2.32 3.4512 0.9988 3121552 ChemDiv3_009603 CCc1ccc(NC(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E12 compound treatment 0.0249 0.0249 3.37 0.0239 0.0248 3.62 4.945 0.9993 3029830 ChemDiv3_009604 CN(c1cccc(C)c1)S(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E13 compound treatment 0.0757 0.0757 10.25 0.0962 0.0971 14.19 17.2776 0.9873 3121553 ChemDiv3_009605 Cn1c(=O)c2cc(sc2c3ccccc13)C(=O)NCC4(CCCC4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E14 compound treatment 0.0079 0.00794 1.07 -0.0021 -0.00119 -0.17 0.6374 0.5856 3029832 ChemDiv3_009606 CCN(Cc1ccccc1)S(=O)(=O)c2ccc3n(C)c(=O)oc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E15 compound treatment -0.0011 -0.00106 -0.14 -0.0021 -0.00119 -0.17 -0.2242 -0.9957 3121554 ChemDiv3_009607 CN(C1CCCCC1)C(=O)CSc2c3CCCCc3nc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E16 compound treatment 0.007 0.007 0.95 0.003 0.00389 0.57 1.0722 0.9703 3029836 ChemDiv3_009608 CN(C)S(=O)(=O)c1ccc2n(C)cc(C(=O)NCc3ccccc3)c(=O)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E17 compound treatment -0.005 -0.005 -0.68 -0.0021 -0.00121 -0.18 -0.6034 -0.8623 3121555 ChemDiv3_009609 CCc1ccc(cc1)C2CC(=O)N3CN(CSC3=C2C#N)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E18 compound treatment 9.0E-4 9.37E-4 0.13 -1.0E-4 8.15E-4 0.12 0.1739 0.9995 3121556 ChemDiv3_009610 CC(C)CCNC(=O)c1cn(C)c2ccc(cc2c1=O)S(=O)(=O)N3CCC(C)CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E19 compound treatment 0.0867 0.0867 11.74 0.0973 0.0982 14.35 18.4442 0.995 3029840 ChemDiv3_009611 CC(C)c1ccc2nc(Nc3nc4ccc(NC(=O)C)cc4s3)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E20 compound treatment 9.0E-4 8.97E-4 0.12 -0.0011 -2.05E-4 -0.03 0.0647 0.5172 3121557 ChemDiv3_009612 CCn1cc(C(=O)NCC(OC)OC)c(=O)c2cc(ccc12)S(=O)(=O)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E21 compound treatment 0.038 0.038 5.14 0.0269 0.0278 4.06 6.509 0.9932 3029900 ChemDiv3_009613 C1Oc2cc3nc(Nc4nccs4)sc3cc2O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E22 compound treatment 9.0E-4 9.37E-4 0.13 -0.0011 -1.85E-4 -0.03 0.0706 0.5442 3121558 ChemDiv3_009614 O=C(N1CCN(CC1)c2ccccc2)c3ccc(CS(=O)c4ccccc4)o3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E23 mock treatment 9.0E-4 9.37E-4 0.13 -1.0E-4 8.12E-4 0.12 0.1736 0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 E24 positive control -0.0951 -0.0951 -12.87 -0.0971 -0.0962 -14.06 -19.0432 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F01 compound treatment 0.004 0.00399 0.54 0.0039 0.00481 0.7 0.8792 0.9914 3121559 ChemDiv3_009615 CC(CCc1ccccc1)NC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F02 compound treatment -0.0011 -0.00106 -0.14 -0.0041 -0.00319 -0.47 -0.4308 -0.8844 3029905 ChemDiv3_009616 COC(CNC(=O)c1cc(C)nn1c2ccccc2)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F03 compound treatment -1.0E-4 -6.25E-5 -0.01 -0.0021 -0.00119 -0.17 -0.1284 -0.7408 3121560 ChemDiv3_009617 CC(NC(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F04 compound treatment 0.0019 0.00194 0.26 -0.0041 -0.00319 -0.47 -0.1436 -0.2688 3029908 ChemDiv3_009618 CC(C)NC(=O)C1=C(C)C(=O)OC21CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F05 compound treatment 9.0E-4 9.37E-4 0.13 -0.0031 -0.00219 -0.32 -0.136 -0.3959 3121561 ChemDiv3_009619 COc1ccc(cc1OC)c2nc(CN3CCC(CC3)C(=O)NC(C)C)c(C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F06 compound treatment 0.005 0.00499 0.68 -0.0011 -1.85E-4 -0.03 0.4583 0.6782 3029911 ChemDiv3_009620 CC1=C(C(=O)N(CC2CCCO2)CC3CCC=CC3)C4(CCCCC4)OC1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F07 compound treatment -1.0E-4 -6.25E-5 -0.01 -0.0061 -0.00519 -0.76 -0.5417 -0.715 3121562 ChemDiv3_009621 COc1ccc(CCNC(=O)C2CCN(Cc3nc(oc3C)c4ccccc4F)CC2)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F08 compound treatment 0.018 0.018 2.44 0.0139 0.0148 2.16 3.2514 0.9982 3121563 ChemDiv3_009622 Cc1nn2c(cc(C)nc2c1c3ccc(Cl)cc3)N4CCC(CC4)C(=O)Nc5cccnc5Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F09 compound treatment 0.0119 0.0119 1.61 9.0E-4 0.00179 0.26 1.3243 0.8116 3029916 ChemDiv3_009623 CCc1ccc(cc1)c2nc(CSCC(=O)N3CCc4ccccc34)c(C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F10 compound treatment 0.021 0.021 2.84 0.0149 0.0158 2.31 3.6419 0.9947 3121564 ChemDiv3_009624 CN(C1CCCCC1)C(=O)c2sc3nc(cn3c2C)c4ccc(F)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F11 compound treatment -0.0261 -0.0261 -3.53 -0.0311 -0.0302 -4.41 -5.6193 -0.9939 3029919 ChemDiv3_009625 CC1CCCCC1N(C)C2CCN(CCNC(=O)/C=C/c3ccccc3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F12 compound treatment -0.0091 -0.00905 -1.23 -0.0101 -0.00921 -1.34 -1.8176 -0.9989 3121565 ChemDiv3_009626 CCOc1ccccc1C(=O)NCc2ccc3[nH]c(C)cc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F13 compound treatment -0.0021 -0.00206 -0.28 -0.0061 -0.00519 -0.76 -0.7331 -0.908 3121566 ChemDiv3_009627 Cc1oc(nc1CS(=O)CC(=O)NCc2cccs2)c3cccc(C)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F14 compound treatment 0.0029 0.00294 0.4 -0.0021 -0.00119 -0.17 0.1588 0.366 3030556 ChemDiv3_009628 Cc1cc2cc(CNC(=O)C3CCCCC3)ccc2n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F15 compound treatment -1.0E-4 -6.25E-5 -0.01 -0.0051 -0.00419 -0.61 -0.4384 -0.7168 3121567 ChemDiv3_009629 CCN1CCN(CC1)C(=O)CS(=O)Cc2nc(oc2C)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F16 compound treatment 0.0419 0.0419 5.67 0.0423 0.0432 6.31 8.4734 0.9986 3121568 ChemDiv3_009630 Cc1cc2cc(CNC(=O)Cc3cccc4ccccc34)ccc2n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F17 compound treatment 0.032 0.032 4.33 0.0239 0.0248 3.62 5.6247 0.9961 3030560 ChemDiv3_009631 Fc1ccc(CN2C(=O)c3ccccc3S(=O)c4ccc(cc24)C(=O)NCCc5ccccc5)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F18 compound treatment 0.024 0.024 3.25 0.027 0.0279 4.08 5.1792 0.9937 3121569 ChemDiv3_009632 COc1cc(/C=C\C(=O)NCc2ccc3[nH]c4CCCCc4c3c2)cc(OC)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F19 compound treatment 9.0E-4 9.37E-4 0.13 -1.0E-4 8.15E-4 0.12 0.1739 0.9995 3030600 ChemDiv3_009633 CCN1C(=O)c2ccccc2S(=O)(=O)c3ccc(cc13)C(=O)N4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F20 compound treatment 0.0079 0.0079 1.07 0.0089 0.00979 1.43 1.768 0.9897 3121570 ChemDiv3_009634 O=S(=O)(NCc1ccc2[nH]c3CCCCc3c2c1)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F21 compound treatment -0.0031 -0.00306 -0.41 -0.0071 -0.00619 -0.9 -0.9322 -0.9375 3121571 ChemDiv3_009635 O=C(N1CCCCC1)c2ccc3c(c2)N(Cc4ccccc4)C(=O)c5ccccc5S3(=O)=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F22 compound treatment 0.0469 0.0469 6.35 0.063 0.0639 9.34 11.0906 0.9823 3030607 ChemDiv3_009636 S=C(NCc1ccc2[nH]c3CCCCc3c2c1)Nc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F23 mock treatment -0.0021 -0.00206 -0.28 -1.0E-4 8.12E-4 0.12 -0.1136 -0.3743 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 F24 positive control -0.0941 -0.0941 -12.74 -0.0983 -0.0974 -14.23 -19.0715 -0.9985 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G01 compound treatment -0.011 -0.011 -1.49 -0.0091 -0.00821 -1.2 -1.9009 -0.9942 3121572 ChemDiv3_009637 O=C(NCc1cccs1)C(NS(=O)(=O)c2cccc3nsnc23)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G02 compound treatment 0.0029 0.00294 0.4 -0.0021 -0.00119 -0.17 0.1588 0.366 3030611 ChemDiv3_009638 C1COc2cc3sc(nc3cc2O1)N4CCOCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G03 compound treatment 0.0089 0.00889 1.2 -0.0021 -0.00119 -0.17 0.7283 0.5992 3121747 ChemDiv3_009639 C=CCn1c(=O)n(Cc2ccccc2C#N)c3cc(ccc3c1=O)C(=O)NCc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G04 compound treatment 0.034 0.034 4.6 0.0419 0.0428 6.25 7.6758 0.9886 3030665 ChemDiv3_009640 CN(C(=O)c1cc2c(nn(C)c2s1)c3ccc(Cl)cc3)c4cc(Cl)ccc4C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G05 compound treatment 0.0039 0.00394 0.53 -0.0021 -0.00119 -0.17 0.2545 0.454 1628704 ChemDiv3_009641 O=C(CCn1c(=O)oc2ccccc12)NCCC3=CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G06 compound treatment 0.0 -2.5E-6 0.0 -0.0071 -0.00624 -0.91 -0.6444 -0.7074 3121748 ChemDiv3_009642 CCN(CC)C(=O)CSc1c2CCCCc2nc3ccc(Cl)cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G07 compound treatment 0.0039 0.00394 0.53 -0.0011 -1.85E-4 -0.03 0.3578 0.6704 3030670 ChemDiv3_009643 CCN(C(=O)CCn1c(=O)sc2ccccc12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G08 compound treatment 9.0E-4 9.36E-4 0.13 -0.0021 -0.00119 -0.17 -0.0329 -0.1533 3121749 ChemDiv3_009644 Clc1ccc(cc1)n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G09 compound treatment 0.014 0.014 1.89 0.009 0.00989 1.45 2.3622 0.9911 3121750 ChemDiv3_009645 CCC(Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N)C(=O)Nc3cccc(OC)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G10 compound treatment 0.0059 0.00594 0.8 -0.0041 -0.00319 -0.47 0.2393 0.2576 3030674 ChemDiv3_009646 CCOC(=O)c1cn(CC(=O)Nc2ccccc2)nn1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G11 compound treatment -0.0181 -0.0181 -2.45 -0.021 -0.0201 -2.94 -3.81 -0.9959 3121751 ChemDiv3_009647 Cn1c(cc2c(=O)[nH]c3ccccc3c12)C(=O)NCCCN4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G12 compound treatment 0.0119 0.0119 1.61 0.0099 0.0108 1.58 2.2542 0.9999 3030677 ChemDiv3_009648 CCc1ccc(NC(=O)CN(c2ccc3OCOc3c2)S(=O)(=O)c4c(C)noc4C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G13 compound treatment -0.034 -0.034 -4.6 -0.0311 -0.0302 -4.41 -6.3756 -0.9998 3121752 ChemDiv3_009649 CN(CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2s1)Cc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G14 compound treatment 0.019 0.019 2.57 0.019 0.0199 2.91 3.874 0.9981 1173384 ChemDiv3_009650 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G15 compound treatment -0.0021 -0.00206 -0.28 -0.0051 -0.00419 -0.61 -0.6298 -0.9369 3121753 ChemDiv3_009651 CC1CCN(CC1)C(=O)CSc2c3CCCCc3nc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G16 compound treatment -0.003 -0.003 -0.41 -0.0051 -0.00421 -0.61 -0.7219 -0.9799 3121754 ChemDiv3_009652 CCCN(CCC)C(=O)c1cn(C)c2ccc(cc2c1=O)S(=O)(=O)N(CC)CC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G17 compound treatment 0.004 0.004 0.54 -1.0E-4 7.95E-4 0.12 0.4648 0.8397 3030731 ChemDiv3_009653 CN1CSC2=C(C#N)C(CC(=O)N2C1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G18 compound treatment 0.002 0.002 0.27 -0.0031 -0.00221 -0.32 -0.0366 -0.087 3121755 ChemDiv3_009654 CCn1cc(C(=O)N2CCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G19 compound treatment 0.0337 0.0337 4.56 0.0463 0.0472 6.9 8.1017 0.9799 3030735 ChemDiv3_009655 CC(C)c1ccc2nc(Nc3nc4ccc(cc4s3)S(=O)(=O)C)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G20 compound treatment 0.0039 0.00394 0.53 -0.0051 -0.00419 -0.61 -0.0555 -0.0684 3121756 ChemDiv3_009656 CCn1cc(C(=O)NC2CCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G21 compound treatment 0.029 0.029 3.93 0.0059 0.00679 0.99 3.4778 0.8589 3030738 ChemDiv3_009657 COc1cccc2sc(nc12)N3CCc4ccccc4C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G22 compound treatment 9.0E-4 9.37E-4 0.13 -0.0021 -0.00119 -0.17 -0.0327 -0.1523 3121757 ChemDiv3_009658 O=C(NCc1ccccc1)c2ccc(CS(=O)c3ccccc3)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G23 mock treatment 0.0019 0.00194 0.26 -0.0011 -1.85E-4 -0.03 0.1663 0.6308 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 G24 positive control -0.0961 -0.0961 -13.01 -0.0981 -0.0972 -14.2 -19.2423 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H01 compound treatment -0.0181 -0.0181 -2.45 -0.0221 -0.0212 -3.1 -3.9237 -0.9933 3121758 ChemDiv3_009659 Brc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)NCCN3CCCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H02 compound treatment 0.02 0.02 2.71 0.016 0.0169 2.47 3.6598 0.9989 3029701 ChemDiv3_009660 CC(C)c1ccc(NC(=O)c2cc(C)nn2c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H03 compound treatment -1.0E-4 -6.25E-5 -0.01 -0.0031 -0.00219 -0.32 -0.2317 -0.7256 3121759 ChemDiv3_009661 COc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H04 compound treatment 0.0019 0.00194 0.26 -0.0021 -0.00119 -0.17 0.063 0.2005 3029705 ChemDiv3_009662 CCCNC(=O)C1=C(C)C(=O)OC21CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H05 compound treatment -0.006 -0.00605 -0.82 -0.0111 -0.0102 -1.49 -1.6337 -0.9602 3121760 ChemDiv3_009663 Cc1oc(nc1CN2CCC(CC2)C(=O)NC3CCCC3)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H06 compound treatment 0.004 0.004 0.54 0.001 0.00189 0.28 0.5784 0.9516 3029709 ChemDiv3_009664 COC(CNc1cc(C)nc2c(c(C)nn12)c3ccccc3OC)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H07 compound treatment 0.003 0.00299 0.4 9.0E-4 0.00181 0.27 0.4735 0.979 3121761 ChemDiv3_009665 Cc1oc(nc1CN2CCCC(C2)C(=O)NCCc3ccc(C)cc3)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H08 compound treatment -0.0051 -0.0051 -0.69 -0.009 -0.00811 -1.18 -1.3258 -0.9671 3029714 ChemDiv3_009666 Cc1nn2c(cc(C)nc2c1c3ccc(Cl)cc3)N4CCC(CC4)C(=O)N5CCOCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H09 compound treatment 0.0089 0.00889 1.2 0.005 0.00589 0.86 1.4598 0.9866 3029766 ChemDiv3_009667 CCc1ccc(cc1)c2nc(CSCC(=O)N3CCc4ccccc4C3)c(C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H10 compound treatment 0.0069 0.00694 0.94 -0.0021 -0.00119 -0.17 0.5417 0.5672 3121762 ChemDiv3_009668 CC1CCN(CC1)C(=O)c2sc3nc(cn3c2C)c4ccc(F)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H11 compound treatment -0.0301 -0.0301 -4.08 -0.036 -0.0351 -5.13 -6.5085 -0.9935 3121763 ChemDiv3_009669 CC1CCCCC1N(C)C2CCN(CCCNC(=O)/C=C/c3cccc(c3)C(F)(F)F)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H12 compound treatment 0.0189 0.0189 2.56 0.0189 0.0198 2.89 3.8541 0.9981 3029773 ChemDiv3_009670 CCOc1cc(cc(OCC)c1OCC)C(=O)NCc2ccc3[nH]c(C)cc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H13 compound treatment 0.0079 0.00794 1.07 -1.0E-4 8.15E-4 0.12 0.844 0.7807 3121764 ChemDiv3_009671 Cc1oc(nc1CS(=O)CC(=O)NCCC2=CCCCC2)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H14 compound treatment -0.007 -0.007 -0.95 -0.0091 -0.00821 -1.2 -1.518 -0.9932 3029778 ChemDiv3_009672 Cc1cc2cc(CNC(=O)CCC3CCCCC3)ccc2n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H15 compound treatment 0.0019 0.00194 0.26 0.005 0.00589 0.86 0.7945 0.8824 3121765 ChemDiv3_009673 CCOC(=O)N1CCC(CC1)NC(=O)CS(=O)(=O)Cc2nc(oc2C)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H16 compound treatment -0.0321 -0.0321 -4.35 -0.0301 -0.0292 -4.27 -6.0904 -1.0 3029780 ChemDiv3_009674 O=C(CCC1CCCC1)NCc2ccc3[nH]c4CCCCc4c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H17 compound treatment 0.0019 0.00194 0.26 0.008 0.00889 1.3 1.1044 0.833 3121766 ChemDiv3_009675 Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)c4ccc(cc24)C(=O)N5CCCCCC5)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H18 compound treatment -0.007 -0.007 -0.95 -0.0061 -0.00521 -0.76 -1.2081 -0.994 3029842 ChemDiv3_009676 Clc1ccc(OCC(=O)NCc2ccc3[nH]c4CCCCc4c3c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H19 compound treatment -1.0E-4 -6.25E-5 -0.01 -0.0021 -0.00119 -0.17 -0.1284 -0.7408 3029843 ChemDiv3_009677 CCN1C(=O)c2ccccc2S(=O)(=O)c3ccc(cc13)C(=O)NC4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H20 compound treatment -0.0121 -0.0121 -1.64 -0.0071 -0.00624 -0.91 -1.8027 -0.9616 3121767 ChemDiv3_009678 Cc1cc2cc(CNC(=S)NCc3ccccc3)ccc2[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H21 compound treatment 0.006 0.006 0.81 0.01 0.0108 1.58 1.6946 0.9518 3121768 ChemDiv3_009679 Fc1ccc(CN2C(=O)CS(=O)c3ccc(cc23)C(=O)Nc4ccccc4Br)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H22 compound treatment 0.002 0.002 0.27 -0.002 -0.00111 -0.16 0.077 0.2446 3029851 ChemDiv3_009680 Cc1cc2cc(CNC(=O)Nc3cccc(Cl)c3)ccc2n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H23 mock treatment 0.0029 0.00294 0.4 -0.0021 -0.00119 -0.17 0.1588 0.366 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 H24 positive control -0.0961 -0.0961 -13.01 -0.0993 -0.0984 -14.38 -19.3663 -0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I01 compound treatment -0.006 -0.006 -0.81 -0.006 -0.00514 -0.75 -1.1051 -0.9992 3121769 ChemDiv3_009681 O=C(NCc1ccccc1)C(Cc2ccccc2)NS(=O)(=O)c3cccc4nsnc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I02 compound treatment 0.0039 0.00394 0.53 0.0019 0.00281 0.41 0.6677 0.9918 3029855 ChemDiv3_009682 COc1ccc(cc1Cl)n2nc(C(=O)Nc3cc(C)on3)c4c5ccccc5n(C)c4c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I03 compound treatment 0.0 -2.5E-6 0.0 -1.0E-4 8.15E-4 0.12 0.084 0.7051 3121770 ChemDiv3_009683 Cc1ccccc1Cn2c(=O)n(Cc3ccco3)c(=O)c4ccc(cc24)C(=O)NC5CCCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I04 compound treatment 0.038 0.038 5.14 0.04 0.0409 5.98 7.8624 0.9972 3121771 ChemDiv3_009684 CCN(C(=O)c1cc2c(nn(C)c2s1)c3ccc(Cl)cc3)c4cccc(Cl)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I05 compound treatment 0.0039 0.00394 0.53 -0.0031 -0.00219 -0.32 0.1512 0.2433 3029925 ChemDiv3_009685 COc1ccc(CCNC(=O)CCn2c(=O)oc3ccccc23)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I06 compound treatment 0.0229 0.0229 3.1 0.0269 0.0278 4.06 5.0635 0.9911 3121772 ChemDiv3_009686 Cc1cccc(CCNC(=O)CSc2c3CCCCc3nc4ccc(Cl)cc24)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I07 compound treatment -0.017 -0.017 -2.3 -0.0251 -0.0242 -3.54 -4.1283 -0.9784 3029930 ChemDiv3_009687 CCc1ccccc1NC(=O)CCn2c(=O)sc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I08 compound treatment -0.0011 -0.00106 -0.14 -0.0051 -0.00419 -0.61 -0.5341 -0.8502 3121957 ChemDiv3_009688 O=C(N(CN1CCCC1=O)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I09 compound treatment 0.013 0.013 1.76 0.015 0.0159 2.32 2.8864 0.9906 3029932 ChemDiv3_009689 COC(=O)c1sc2nc(SCC(=O)N(C)c3ccccc3)n(N)c(=O)c2c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I10 compound treatment 0.0617 0.0617 8.35 0.0872 0.0881 12.87 15.0076 0.9781 3121958 ChemDiv3_009690 CC1Cc2ccccc2N1C(=O)C3CCN(CC3)S(=O)(=O)c4c(C)noc4/C=C/c5ccco5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I11 compound treatment 0.044 0.044 5.96 0.047 0.0479 7.0 9.16 0.9968 3121959 ChemDiv3_009691 COc1ccc(Br)cc1CNC(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I12 compound treatment 9.0E-4 9.37E-4 0.13 -0.0011 -1.85E-4 -0.03 0.0706 0.5442 3029937 ChemDiv3_009692 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N(CC=C)C3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I13 compound treatment 0.004 0.004 0.54 0.0019 0.00279 0.41 0.6714 0.9904 3121960 ChemDiv3_009693 Cc1cccc(CCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I14 compound treatment 0.009 0.009 1.22 0.006 0.00684 1.0 1.5685 0.9952 3029940 ChemDiv3_009694 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I15 compound treatment 0.0029 0.00294 0.4 -0.0041 -0.00319 -0.47 -0.0479 -0.0782 3031103 ChemDiv3_009695 O=C(CSc1c2CCCCc2nc3ccccc13)N4CCCc5ccccc45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I16 compound treatment -0.0011 -0.0011 -0.15 -0.0071 -0.00621 -0.91 -0.7466 -0.8126 3031104 ChemDiv3_009696 Cn1cc(C(=O)N2CCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I17 compound treatment -0.0011 -0.0011 -0.15 -0.0011 -2.05E-4 -0.03 -0.1267 -0.8325 3031105 ChemDiv3_009697 O=C1CC(C(=C2SCN(Cc3ccccc3)CN12)C#N)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I18 compound treatment 9.0E-4 8.97E-4 0.12 0.001 0.00189 0.28 0.2817 0.9317 3031106 ChemDiv3_009698 CCn1cc(C(=O)N2CCN(C)CC2)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I19 compound treatment 0.0667 0.0667 9.03 0.0733 0.0742 10.84 14.0502 0.9959 3031107 ChemDiv3_009699 CCOC(=O)c1sc(Nc2nc3ccc(OC)cc3s2)cc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I20 compound treatment 0.003 0.00299 0.4 9.0E-4 0.00181 0.27 0.4735 0.979 3031108 ChemDiv3_009700 CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(ccc12)S(=O)(=O)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I21 compound treatment 0.0019 0.00194 0.26 0.017 0.0179 2.61 2.0343 0.7742 3031109 ChemDiv3_009701 COc1cccc2sc(nc12)N(C)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I22 compound treatment 0.0029 0.00294 0.4 -1.0E-4 8.15E-4 0.12 0.3654 0.8802 3121961 ChemDiv3_009702 COC(CNC(=O)c1ccc(CS(=O)c2ccccc2)o1)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I23 mock treatment -1.0E-4 -6.25E-5 -0.01 9.0E-4 0.00181 0.27 0.1815 0.6842 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 I24 positive control -0.0981 -0.0981 -13.28 -0.0983 -0.0974 -14.23 -19.4544 -0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J01 compound treatment 9.0E-4 9.37E-4 0.13 0.0019 0.00281 0.41 0.3806 0.8842 3121962 ChemDiv3_009703 COc1ccc(cc1)S(=O)(=O)Cc2ccc(o2)C(=O)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J02 compound treatment -1.0E-4 -6.25E-5 -0.01 -0.0071 -0.00619 -0.9 -0.645 -0.7137 3031110 ChemDiv3_009704 Cc1cc(C(=O)NCCCN2CCN(CC2)c3ccccc3F)n(n1)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J03 compound treatment -0.0041 -0.00406 -0.55 -0.0041 -0.00319 -0.47 -0.718 -0.9965 3121963 ChemDiv3_009705 COc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)NC(C)c3ccc4OCCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J04 compound treatment 0.0079 0.0079 1.07 0.0069 0.00784 1.15 1.5665 0.9994 3031111 ChemDiv3_009706 CCc1cccc(NC(=O)C2=C(C)C(=O)OC32CCCCC3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J05 compound treatment 0.0019 0.00194 0.26 -0.0021 -0.00119 -0.17 0.063 0.2005 3121964 ChemDiv3_009707 COC(CNC(=O)C1CCN(Cc2nc(oc2C)c3ccc(Cl)cc3)CC1)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J06 compound treatment 0.006 0.006 0.81 -1.0E-4 7.95E-4 0.12 0.6562 0.8001 3121965 ChemDiv3_009708 COc1ccccc1c2c(C)nn3c(NCCCN4CCCC4=O)cc(C)nc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J07 compound treatment 0.02 0.02 2.71 0.0179 0.0188 2.75 3.8561 1.0 3121966 ChemDiv3_009709 Cc1oc(nc1CN2CCCC(C2)C(=O)NC3CCCc4ccccc34)c5cccc(Cl)c5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J08 compound treatment 0.0029 0.00294 0.4 9.0E-4 0.00181 0.27 0.4687 0.9806 3031112 ChemDiv3_009710 O=C(NC1CCCCC1)C2N(CCCN3CCCC3=O)C(=O)Cn4cccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J09 compound treatment 0.014 0.014 1.89 0.0079 0.00881 1.29 2.2506 0.9823 3121967 ChemDiv3_009711 CCc1ccc(cc1)c2nc(CSCC(=O)NCc3ccccc3)c(C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J10 compound treatment 0.012 0.012 1.62 0.005 0.00589 0.86 1.7575 0.956 3031113 ChemDiv3_009712 CCOC(=O)C1CCCN(C1)C(=O)c2sc3nc(cn3c2C)c4ccc(OC)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J11 compound treatment -0.0371 -0.0371 -5.02 -0.041 -0.0401 -5.86 -7.6951 -0.9971 3121968 ChemDiv3_009713 CC1CCCCC1N(C)C2CCN(CCCNC(=O)/C=C/c3ccccc3Cl)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J12 compound treatment -0.0161 -0.0161 -2.18 -0.014 -0.0131 -1.91 -2.8954 -0.9979 3031114 ChemDiv3_009714 Cc1cc2cc(CNC(=O)c3ccccc3C(F)(F)F)ccc2[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J13 compound treatment -0.0181 -0.0181 -2.45 -0.0241 -0.0232 -3.39 -4.1303 -0.9873 3121969 ChemDiv3_009715 CC1CCCCN1CCNC(=O)CS(=O)Cc2nc(oc2C)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J14 compound treatment -0.002 -0.002 -0.27 -0.0081 -0.00724 -1.06 -0.9392 -0.8606 3121970 ChemDiv3_009716 Cc1cc2cc(CNC(=O)C3(CC4CC5CC(C4)C3)C5)ccc2n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J15 compound treatment 9.0E-4 9.37E-4 0.13 -0.0021 -0.00119 -0.17 -0.0327 -0.1523 3031115 ChemDiv3_009717 Cc1oc(nc1CS(=O)(=O)CC(=O)NCC2CCCO2)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J16 compound treatment -0.002 -0.002 -0.27 -0.001 -1.05E-4 -0.02 -0.2026 -0.746 3121971 ChemDiv3_009718 Cc1ccc(cc1C)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J17 compound treatment -0.0041 -0.00406 -0.55 -0.0021 -0.00119 -0.17 -0.5113 -0.8868 3121972 ChemDiv3_009719 COC(CNC(=O)c1ccc2S(=O)c3ccccc3C(=O)N(Cc4cc(C)ccc4C)c2c1)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J18 compound treatment -0.006 -0.00605 -0.82 -0.0101 -0.00921 -1.34 -1.5304 -0.9718 3031116 ChemDiv3_009720 COc1ccc(CC(=O)NCc2ccc3[nH]c4CCCCc4c3c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J19 compound treatment -0.0251 -0.0251 -3.4 -0.026 -0.0251 -3.67 -4.9967 -0.9993 3121973 ChemDiv3_009721 CCN1C(=O)c2ccccc2S(=O)(=O)c3ccc(cc13)C(=O)NCCN4CCCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J20 compound treatment 0.003 0.003 0.41 0.003 0.00389 0.57 0.6893 0.9863 3031117 ChemDiv3_009722 Cc1cc2cc(CNC(=S)Nc3cccc(C)c3C)ccc2[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J21 compound treatment 0.0219 0.0219 2.96 0.028 0.0289 4.22 5.0814 0.985 3121974 ChemDiv3_009723 CCOc1ccc(OCC)c(NC(=O)c2ccc3S(=O)CC(=O)N(Cc4ccccc4)c3c2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J22 compound treatment -0.005 -0.005 -0.68 -0.0081 -0.00721 -1.05 -1.2233 -0.9772 3031118 ChemDiv3_009724 O=C(NCc1ccc2[nH]c3CCCCc3c2c1)Nc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J23 mock treatment 9.0E-4 9.37E-4 0.13 -1.0E-4 8.12E-4 0.12 0.1736 0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 J24 positive control -0.0961 -0.0961 -13.01 -0.0993 -0.0984 -14.38 -19.3663 -0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K01 compound treatment -0.015 -0.015 -2.03 -0.023 -0.0221 -3.23 -3.7199 -0.975 3121975 ChemDiv3_009725 CC1=CC2=NC(=O)/C(=C\c3ccco3)/C(=N)N2O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K02 compound treatment 0.011 0.011 1.49 0.013 0.0139 2.03 2.4883 0.9884 3121976 ChemDiv3_009726 COc1ccc(cc1Cl)n2nc(C(=O)NCc3ccc(C)cc3)c4c5ccccc5n(C)c4c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K03 compound treatment -0.011 -0.011 -1.49 -0.007 -0.00611 -0.89 -1.684 -0.9699 3031119 ChemDiv3_009727 Cc1ccccc1Cn2c(=O)n(Cc3ccco3)c(=O)c4ccc(cc24)C(=O)NCCc5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K04 compound treatment 0.0 -2.5E-6 0.0 -0.0041 -0.00319 -0.47 -0.3293 -0.7076 3121977 ChemDiv3_009728 COc1ccccc1NC(=O)CSc2c3CCCc3nc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K05 compound treatment 0.0029 0.00294 0.4 -1.0E-4 8.15E-4 0.12 0.3654 0.8802 3031120 ChemDiv3_009729 CN(C(=O)CCn1c(=O)oc2ccccc12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K06 compound treatment 0.003 0.00299 0.4 0.004 0.00484 0.71 0.7865 0.9647 3121978 ChemDiv3_009730 Clc1cccc(c1)N2CCN(CC2)c3c4CCCc4nc5ccc(Cl)cc35 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K07 compound treatment 0.0029 0.00294 0.4 -0.0071 -0.00619 -0.9 -0.3578 -0.3624 3121979 ChemDiv3_009731 N=c1oc2c3CCCN4CCCc(cc2cc1C(=O)Nc5ccc(C#N)cc5)c43 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K08 compound treatment 0.0059 0.00594 0.8 -1.0E-4 8.15E-4 0.12 0.6526 0.8031 3031121 ChemDiv3_009732 COc1ccccc1N(CN2CCCC2=O)C(=O)COc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K09 compound treatment 0.0109 0.0109 1.48 0.0089 0.00979 1.43 2.0551 0.9999 3121980 ChemDiv3_009733 CCOC(=O)c1sc2nc(SCC(=O)Nc3ccc(OCC)cc3)n(N)c(=O)c2c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K10 compound treatment 0.004 0.004 0.54 0.0 8.95E-4 0.13 0.4751 0.8534 3031122 ChemDiv3_009734 Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N3CCC(CC3)C(=O)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K11 compound treatment 0.0019 0.00194 0.26 -0.0031 -0.00219 -0.32 -0.0403 -0.0975 3121981 ChemDiv3_009735 Cn1c(=O)c2cc(sc2c3ccccc13)C(=O)Nc4cccc(c4)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K12 compound treatment -1.0E-4 -6.25E-5 -0.01 -1.0E-4 8.12E-4 0.12 0.0779 0.655 3031123 ChemDiv3_009736 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)N3CCc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K13 compound treatment 0.0149 0.0149 2.02 0.0139 0.0148 2.16 2.9546 0.9994 3121982 ChemDiv3_009737 CCOC(=O)N1CCC(CC1)NC(=O)c2cc3c(nn(C)c3s2)c4ccccc4F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K14 compound treatment -1.0E-4 -6.25E-5 -0.01 -0.0011 -1.85E-4 -0.03 -0.0251 -0.886 3031124 ChemDiv3_009738 Cc1cccc(NS(=O)(=O)c2ccc3n(C)c(=O)oc3c2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K15 compound treatment -0.0031 -0.00306 -0.41 -0.0041 -0.00319 -0.47 -0.6222 -0.9983 3122163 ChemDiv3_009739 O=C(CSc1c2CCCCc2nc3ccccc13)NCc4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K16 compound treatment 0.012 0.012 1.62 0.012 0.0129 1.88 2.4807 0.9973 3122164 ChemDiv3_009740 Cn1cc(C(=O)NCCc2ccccc2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K17 compound treatment -0.001 -0.001 -0.14 -0.0031 -0.00221 -0.32 -0.3238 -0.9261 3031125 ChemDiv3_009741 COc1ccccc1C2CC(=O)N3CN(CSC3=C2C#N)C4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K18 compound treatment 0.003 0.003 0.41 -0.0011 -2.05E-4 -0.03 0.2657 0.6531 3122165 ChemDiv3_009742 CCn1cc(C(=O)NCc2ccccc2Cl)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K19 compound treatment -0.0381 -0.0381 -5.16 -0.0321 -0.0312 -4.56 -6.8714 -0.9981 1618758 ChemDiv3_009743 COc1ccc2nc(Nc3ccccc3)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K20 compound treatment -0.004 -0.00405 -0.55 -0.0051 -0.00419 -0.61 -0.8203 -0.9985 3122166 ChemDiv3_009744 CCC(C)NC(=O)c1cn(CC)c2ccc(cc2c1=O)S(=O)(=O)N3CCCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K21 compound treatment 0.0019 0.00194 0.26 0.0069 0.00781 1.14 0.9929 0.8475 3031126 ChemDiv3_009745 Clc1cccc2sc(nc12)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K22 compound treatment -1.0E-4 -6.45E-5 -0.01 -0.0021 -0.00119 -0.17 -0.1286 -0.7418 3122167 ChemDiv3_009746 O=C(NCCCN1CCCC1)c2ccc(CS(=O)c3ccccc3)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K23 mock treatment 0.0019 0.00194 0.26 -1.0E-4 8.12E-4 0.12 0.2693 0.9357 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 K24 positive control -0.0961 -0.0961 -13.01 -0.1 -0.0991 -14.48 -19.4386 -0.9986 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L01 compound treatment -0.0041 -0.00406 -0.55 -0.0061 -0.00519 -0.76 -0.9246 -0.9876 3031127 ChemDiv3_009747 CCOC(=O)N1CCC(CC1)NC(=O)c2ccc(CS(=O)(=O)c3ccc(OC)cc3)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L02 compound treatment 0.003 0.00299 0.4 0.005 0.00584 0.85 0.8898 0.9417 3122168 ChemDiv3_009748 CCOc1ccc(CCNC(=O)C2=C(C)C(=O)OC32CCC(C)CC3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L03 compound treatment -1.0E-4 -6.45E-5 -0.01 -0.0051 -0.00419 -0.61 -0.4386 -0.7171 3122169 ChemDiv3_009749 FC(F)(F)c1cccc(c1)S(=O)(=O)Cc2ccc(o2)C(=O)NC3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L04 compound treatment -0.0051 -0.00506 -0.69 -0.0061 -0.00519 -0.76 -1.0203 -0.9987 3031128 ChemDiv3_009750 CC1=C(C(=O)Nc2ccc(C)cc2)C3(CCCCC3)OC1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L05 compound treatment -0.005 -0.00505 -0.68 -0.0061 -0.00519 -0.76 -1.0194 -0.9987 3122170 ChemDiv3_009751 CC(CCc1ccccc1)NC(=O)C2CCN(Cc3nc(oc3C)c4ccc(Cl)cc4)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L06 compound treatment -0.013 -0.013 -1.76 -0.0111 -0.0102 -1.49 -2.299 -0.9966 3031129 ChemDiv3_009752 CCCN(CCC)CCNc1cc(C)nc2c(c(C)nn12)c3ccccc3OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L07 compound treatment -0.0051 -0.00506 -0.69 -0.0051 -0.00419 -0.61 -0.917 -0.9984 3122171 ChemDiv3_009753 CCOC(=O)N1CCC(CC1)NC(=O)C2CCCN(Cc3nc(oc3C)c4cccc(C)c4)C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L08 compound treatment -0.0021 -0.00206 -0.28 -0.0051 -0.00419 -0.61 -0.6298 -0.9369 3031130 ChemDiv3_009754 CCCN(CCC)C(=O)c1sc2nc(cn2c1C)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L09 compound treatment -1.0E-4 -6.25E-5 -0.01 -0.0031 -0.00219 -0.32 -0.2317 -0.7256 3122172 ChemDiv3_009755 CCc1ccc(cc1)c2nc(CSCC(=O)NC3CC3)c(C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L10 compound treatment -0.0041 -0.00406 -0.55 -0.0101 -0.00921 -1.34 -1.3399 -0.9221 3122173 ChemDiv3_009756 COc1ccc(cc1)c2cn3c(C)c(sc3n2)C(=O)N4CCN(CC4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L11 compound treatment -0.0171 -0.0171 -2.32 -0.0201 -0.0192 -2.81 -3.6213 -0.9954 3031131 ChemDiv3_009757 CN(C1CCCC1)C2CCN(CC2)C(=O)CNC(=O)/C=C/c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L12 compound treatment -0.01 -0.01 -1.35 -0.0121 -0.0112 -1.64 -2.1152 -0.9956 3122174 ChemDiv3_009758 Cc1cc2cc(CNC(=O)c3ccc4ccccc4c3)ccc2[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L13 compound treatment -0.0051 -0.00506 -0.69 -0.0101 -0.00921 -1.34 -1.4356 -0.9511 3122175 ChemDiv3_009759 Cc1oc(nc1CS(=O)CC(=O)N2CCC3(CC2)OCCO3)c4ccccc4C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L14 compound treatment -0.0111 -0.0111 -1.5 -0.0161 -0.0152 -2.22 -2.6337 -0.9819 3031132 ChemDiv3_009760 Cc1cc2cc(CNC(=O)c3ccc(C)cc3)ccc2n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L15 compound treatment 0.007 0.007 0.95 0.0349 0.0358 5.23 4.368 0.8218 3122176 ChemDiv3_009761 COc1cccc(c1)c2nc(CS(=O)(=O)CC(=O)Nc3ccccc3C)c(C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L16 compound treatment -0.009 -0.009 -1.22 -0.0061 -0.00521 -0.76 -1.3995 -0.9742 3031133 ChemDiv3_009762 COc1ccccc1C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L17 compound treatment -1.0E-4 -6.25E-5 -0.01 -0.0061 -0.00519 -0.76 -0.5417 -0.715 3122177 ChemDiv3_009763 CCN1C(=O)c2ccccc2S(=O)c3ccc(cc13)C(=O)N(C)C4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L18 compound treatment -0.0041 -0.0041 -0.56 -1.0E-4 7.95E-4 0.12 -0.3106 -0.5474 3031134 ChemDiv3_009764 Clc1ccc(CC(=O)NCc2ccc3[nH]c4CCCCc4c3c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L19 compound treatment 0.0309 0.0309 4.18 0.025 0.0259 3.78 5.633 0.9987 3122178 ChemDiv3_009765 CCCN(CCC)C(=O)c1ccc2c(c1)N(Cc3ccccc3F)C(=O)c4ccccc4S2(=O)=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L20 compound treatment -0.005 -0.00505 -0.68 -1.0E-4 8.15E-4 0.12 -0.3995 -0.5754 3031135 ChemDiv3_009766 COc1ccc(OC)c(NC(=S)NCc2ccc3[nH]c(C)cc3c2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L21 compound treatment -0.0031 -0.00306 -0.41 -0.0091 -0.00819 -1.2 -1.1388 -0.8997 3122179 ChemDiv3_009767 O=C(N1CCCCC1)c2ccc3S(=O)CC(=O)N(Cc4ccccc4)c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L22 compound treatment -0.0091 -0.00906 -1.23 -0.0081 -0.00719 -1.05 -1.6098 -0.997 3122180 ChemDiv3_009768 Cn1c(=O)cc(OCC(=O)NCCC2=CCCCC2)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L23 mock treatment -0.0021 -0.00206 -0.28 -0.0021 -0.00119 -0.17 -0.3199 -0.9736 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 L24 positive control -0.0981 -0.0981 -13.28 -0.0991 -0.0982 -14.35 -19.537 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M01 compound treatment -0.029 -0.029 -3.93 -0.034 -0.0331 -4.84 -6.1966 -0.9946 3031281 ChemDiv3_009769 COc1cccc(CN2CCN(Cc3ccc(F)cc3)C2c4ccc(SC)cc4)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M02 compound treatment -0.037 -0.037 -5.01 -0.033 -0.0321 -4.69 -6.859 -0.9995 3031282 ChemDiv3_009770 CCc1ccc(Nc2c3CCCc3nc4ccccc24)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M03 compound treatment 0.0029 0.00294 0.4 -0.0021 -0.00119 -0.17 0.1588 0.366 3031284 ChemDiv3_009771 CC(C)CN(CC(C)C)C(=O)CCn1c(=O)oc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M04 compound treatment 0.0049 0.0049 0.66 0.004 0.00489 0.72 0.9745 0.9993 3031285 ChemDiv3_009772 Clc1cccc(NC(=O)CSc2c3CCCc3nc4ccccc24)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M05 compound treatment -0.0011 -0.00106 -0.14 -0.0031 -0.00219 -0.32 -0.3275 -0.9352 3031287 ChemDiv3_009773 CC1Cc2ccccc2N1C(=O)CCn3c(=O)oc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M06 compound treatment 0.0019 0.00194 0.26 -0.0021 -0.00119 -0.17 0.063 0.2005 3031288 ChemDiv3_009774 NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M07 compound treatment 0.009 0.009 1.22 0.0059 0.00679 0.99 1.5633 0.9949 3122181 ChemDiv3_009775 CC(C1Sc2ccccc2N(Cc3cccc(Cl)c3)C1=O)C(=O)NC4CCC(C)CC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M08 compound treatment 0.0129 0.0129 1.75 0.0139 0.0148 2.16 2.7632 0.9944 3031290 ChemDiv3_009776 CC1CC(C)CN(C1)c2nc3ccccc3c(=O)n2c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M09 compound treatment 0.0019 0.00194 0.26 -1.0E-4 8.15E-4 0.12 0.2697 0.9362 3122182 ChemDiv3_009777 Cn1c(=O)c2cc(sc2c3ccc(Cl)cc13)C(=O)NCC4CCCO4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M10 compound treatment 0.0019 0.0019 0.26 -0.0021 -0.00121 -0.18 0.0571 0.1834 3031292 ChemDiv3_009778 CCCNS(=O)(=O)c1ccc2n(C)c(=O)c(=O)n(C)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M11 compound treatment 0.0 -2.5E-6 0.0 -0.0031 -0.00219 -0.32 -0.226 -0.7079 3122183 ChemDiv3_009779 Cn1c(=O)c2cc(sc2c3ccccc13)C(=O)N4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M12 compound treatment 9.0E-4 9.37E-4 0.13 -0.0021 -0.00119 -0.17 -0.0327 -0.1523 3031294 ChemDiv3_009780 COC(CN(C)S(=O)(=O)c1ccc2n(C)c(=O)oc2c1)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M13 compound treatment 0.014 0.014 1.89 0.0189 0.0198 2.89 3.385 0.979 3122184 ChemDiv3_009781 Cn1nc(c2ccccc2F)c3cc(sc13)C(=O)NCCCN4CCN(CC4)c5ccc(F)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M14 compound treatment -0.0231 -0.0231 -3.13 -0.02 -0.0191 -2.79 -4.1854 -0.9984 3122185 ChemDiv3_009782 Cn1c(=O)oc2cc(ccc12)S(=O)(=O)NCCCN3CCN(CC3)c4cccc(Cl)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M15 compound treatment 0.042 0.042 5.69 0.049 0.0499 7.29 9.1752 0.9924 3031297 ChemDiv3_009783 CCc1ccc(NC(=O)CSc2c3CCCCc3nc4ccccc24)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M16 compound treatment 0.009 0.009 1.22 0.007 0.00789 1.15 1.677 0.9996 3122186 ChemDiv3_009784 Cn1cc(C(=O)NCc2cccs2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCOCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M17 compound treatment 0.0119 0.0119 1.61 0.0129 0.0138 2.02 2.5641 0.9938 3031298 ChemDiv3_009785 COc1cccc2sc(Nc3sc4CCCCc4c3C(=O)N)nc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M18 compound treatment 0.004 0.004 0.54 0.004 0.00484 0.71 0.8832 0.9912 3122187 ChemDiv3_009786 CCn1cc(C(=O)NC2CCCCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M19 compound treatment 0.0029 0.00294 0.4 9.0E-4 0.00181 0.26 0.4684 0.9805 3031358 ChemDiv3_009787 COc1ccc2nc(Nc3nnc(o3)c4ccccc4)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M20 compound treatment 0.0399 0.0399 5.4 0.041 0.0419 6.12 8.1476 0.9981 3031359 ChemDiv3_009788 CCn1cc(C(=O)NCCc2ccccc2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCC(C)CC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M21 compound treatment 0.015 0.015 2.03 0.0139 0.0148 2.16 2.9642 0.9995 1644633 ChemDiv3_009789 CCOc1ccc2nc(sc2c1)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M22 compound treatment 0.0019 0.00194 0.26 -1.0E-4 8.15E-4 0.12 0.2697 0.9362 3031361 ChemDiv3_009790 Clc1ccc(cc1)S(=O)Cc2ccc(o2)C(=O)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M23 mock treatment -0.0011 -0.00106 -0.14 -1.0E-4 8.12E-4 0.12 -0.0178 -0.0956 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 M24 positive control -0.0971 -0.0971 -13.15 -0.099 -0.0981 -14.33 -19.431 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N01 compound treatment 0.002 0.002 0.27 0.002 0.00289 0.42 0.4903 0.9766 3031362 ChemDiv3_009791 Cc1ccccc1S(=O)(=O)Cc2ccc(o2)C(=O)N3CCc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N02 compound treatment -0.0031 -0.00306 -0.41 -0.0041 -0.00319 -0.47 -0.6222 -0.9983 3031364 ChemDiv3_009792 CC1CCC2(CC1)OC(=O)C(=C2C(=O)N(C)Cc3ccccc3)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N03 compound treatment -0.0031 -0.00306 -0.41 -0.0041 -0.00319 -0.47 -0.6222 -0.9983 3031365 ChemDiv3_009793 FC(F)(F)c1cccc(c1)S(=O)(=O)Cc2ccc(o2)C(=O)NCc3ccc4OCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N04 compound treatment -0.0031 -0.00306 -0.41 -0.0061 -0.00519 -0.76 -0.8289 -0.9598 3122188 ChemDiv3_009794 CC1=C(C(=O)NC2CCCCC2)C3(CCCCC3)OC1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N05 compound treatment -0.0161 -0.0161 -2.18 -0.02 -0.0191 -2.79 -3.5153 -0.9925 3122374 ChemDiv3_009795 Cc1oc(nc1CN2CCC(CC2)C(=O)NCc3ccco3)c4ccccc4C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N06 compound treatment 0.001 9.97E-4 0.14 -1.0E-4 7.95E-4 0.12 0.1776 0.9972 3031367 ChemDiv3_009796 COc1ccccc1c2c(C)nn3c(NCCN4CCCCC4C)cc(C)nc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N07 compound treatment -0.0031 -0.00306 -0.41 -0.0081 -0.00719 -1.05 -1.0355 -0.9174 3122375 ChemDiv3_009797 COc1ccc(cc1OC)c2nc(CSCC(=O)N(C)Cc3ccccc3)c(C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N08 compound treatment -1.0E-4 -6.25E-5 -0.01 -0.0081 -0.00719 -1.05 -0.7483 -0.7128 3122376 ChemDiv3_009798 CCC1CCCCN1C(=O)c2sc3nc(cn3c2C)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N09 compound treatment 0.0019 0.00194 0.26 9.0E-4 0.00181 0.27 0.373 1.0 3031371 ChemDiv3_009799 CCc1ccc(cc1)c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N10 compound treatment 0.0049 0.00494 0.67 -1.0E-4 8.15E-4 0.12 0.5568 0.8202 3122377 ChemDiv3_009800 COc1ccc(cc1)c2cn3c(C)c(sc3n2)C(=O)N4CCc5ccccc45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N11 compound treatment -0.011 -0.011 -1.49 -0.0141 -0.0132 -1.93 -2.4175 -0.9918 3031373 ChemDiv3_009801 COc1ccc(cc1)c2nc(CS(=O)CC(=O)N3CCCC3)c(C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N12 compound treatment 9.0E-4 8.97E-4 0.12 9.0E-4 0.00179 0.26 0.2714 0.9388 3122378 ChemDiv3_009802 Cc1cc2cc(CNC(=O)/C=C\c3ccccc3)ccc2[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N13 compound treatment -0.0071 -0.00706 -0.96 -0.0081 -0.00719 -1.05 -1.4184 -0.9989 3031374 ChemDiv3_009803 CC(C)NC(=O)CS(=O)Cc1nc(oc1C)c2ccccc2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N14 compound treatment -1.0E-4 -1.03E-4 -0.01 0.004 0.00489 0.72 0.4959 0.6933 3122379 ChemDiv3_009804 Cc1cc2cc(CNC(=O)/C=C\c3ccc4OCOc4c3)ccc2n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N15 compound treatment 0.006 0.006 0.81 0.0 8.95E-4 0.13 0.6666 0.8105 3122380 ChemDiv3_009805 COc1cccc(c1)c2nc(CS(=O)(=O)CC(=O)NCCc3ccccc3)c(C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N16 compound treatment -0.0051 -0.0051 -0.69 -0.0021 -0.00121 -0.18 -0.6129 -0.8599 3031376 ChemDiv3_009806 COc1cccc(c1)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N17 compound treatment -0.0031 -0.00306 -0.41 -0.0041 -0.00319 -0.47 -0.6222 -0.9983 3122381 ChemDiv3_009807 CCCCN(C)C(=O)c1ccc2S(=O)c3ccccc3C(=O)N(CC)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N18 compound treatment -0.018 -0.018 -2.44 -0.022 -0.0211 -3.08 -3.9038 -0.9932 3031378 ChemDiv3_009808 Cc1cccc(CC(=O)NCc2ccc3[nH]c4CCCCc4c3c2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N19 compound treatment -0.0041 -0.00406 -0.55 -0.0071 -0.00619 -0.9 -1.0279 -0.9716 3122382 ChemDiv3_009809 CC(C)NC(=O)c1ccc2c(c1)N(Cc3ccccc3F)C(=O)c4ccccc4S2(=O)=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N20 compound treatment -0.0151 -0.0151 -2.04 -0.0161 -0.0152 -2.22 -3.0166 -0.9991 3122383 ChemDiv3_009810 Cc1cc2cc(CNC(=S)NC(C)(C)C)ccc2n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N21 compound treatment -0.0021 -0.00206 -0.28 -0.0041 -0.00319 -0.47 -0.5265 -0.9701 3031380 ChemDiv3_009811 COc1ccc(NC(=O)c2cc(C)nn2c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N22 compound treatment -1.0E-4 -6.45E-5 -0.01 -0.0031 -0.00219 -0.32 -0.2319 -0.7262 3122384 ChemDiv3_009812 Cn1c(=O)cc(OCC(=O)N2CCCC2)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N23 mock treatment -0.0021 -0.00206 -0.28 -0.0031 -0.00219 -0.32 -0.4232 -0.9978 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 N24 positive control -0.0981 -0.0981 -13.28 -0.0971 -0.0962 -14.06 -19.3304 -0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O01 compound treatment -0.019 -0.019 -2.57 -0.0301 -0.0292 -4.27 -4.8364 -0.9706 3122385 ChemDiv3_009813 COc1ccc(OC)c(c1)C2N(Cc3ccccc3C)CCN2Cc4ccccc4F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O02 compound treatment -0.0101 -0.0101 -1.37 0.0039 0.00479 0.7 -0.4717 -0.307 3031382 ChemDiv3_009814 O=C/1NN(C(=O)\C1=C\c2ccc(SC3CCCCC3)o2)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O03 compound treatment -0.0041 -0.00406 -0.55 -0.0081 -0.00719 -1.05 -1.1312 -0.9545 3122386 ChemDiv3_009815 O=C(CCn1c(=O)oc2ccccc12)N3CCCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O04 compound treatment -0.0061 -0.00606 -0.82 -0.0081 -0.00719 -1.05 -1.3227 -0.9926 3031385 ChemDiv3_009816 CN(Cc1ccccc1)C(=O)CSc2c3CCCc3nc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O05 compound treatment -0.0261 -0.0261 -3.53 -0.0241 -0.0232 -3.39 -4.8961 -0.9998 3031415 ChemDiv3_009817 CCc1ccc(NC(=O)CCn2c(=O)oc3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O06 compound treatment -0.0051 -0.00506 -0.69 -0.0071 -0.00619 -0.9 -1.1236 -0.9907 3031417 ChemDiv3_009818 CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1c3cccc(C)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O07 compound treatment -0.0201 -0.0201 -2.72 -0.021 -0.0201 -2.94 -4.0015 -0.9993 3031418 ChemDiv3_009819 CC(C1Sc2ccccc2N(Cc3cccc(Cl)c3)C1=O)C(=O)NCc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O08 compound treatment -0.0151 -0.0151 -2.04 -0.0131 -0.0122 -1.78 -2.7067 -0.9977 3031420 ChemDiv3_009820 CCCCN(C)c1nc2ccccc2c(=O)n1c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O09 compound treatment -0.007 -0.00705 -0.95 -0.0111 -0.0102 -1.49 -1.7295 -0.9768 3031422 ChemDiv3_009821 Cn1c(=O)c2cc(sc2c3ccc(Cl)cc13)C(=O)NC4CCCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O10 compound treatment -0.0181 -0.0181 -2.45 -0.0191 -0.0182 -2.66 -3.6137 -0.9992 3031424 ChemDiv3_009822 CSc1cccc(NS(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O11 compound treatment 0.0719 0.0719 9.73 0.0419 0.0428 6.25 11.3038 0.9771 3122387 ChemDiv3_009823 CCc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O12 compound treatment -0.0071 -0.00706 -0.96 -0.0071 -0.00619 -0.9 -1.3151 -0.9996 3031425 ChemDiv3_009824 CCCNS(=O)(=O)c1ccc2n(C)c(=O)oc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O13 compound treatment 0.001 9.97E-4 0.14 0.018 0.0189 2.76 2.0476 0.7408 3122388 ChemDiv3_009825 O=C(CSc1c2CCCCc2nc3ccccc13)NCCC4=CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O14 compound treatment -1.0E-4 -6.25E-5 -0.01 -0.0091 -0.00819 -1.2 -0.8516 -0.7121 3031427 ChemDiv3_009826 CCN(c1ccc(C)c(C)c1)S(=O)(=O)c2ccc3n(C)c(=O)oc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O15 compound treatment -0.006 -0.00605 -0.82 -0.0051 -0.00419 -0.61 -1.0118 -0.9896 3122389 ChemDiv3_009827 COc1cccc(c1)C(=O)Nc2c3CCCCc3nc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O16 compound treatment -0.004 -0.004 -0.54 -0.0081 -0.00719 -1.05 -1.1255 -0.9527 3031429 ChemDiv3_009828 Cn1cc(C(=O)NC2CCCCCC2)c(=O)c3cc(ccc13)S(=O)(=O)N4CCCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O17 compound treatment -0.011 -0.011 -1.49 -0.011 -0.0101 -1.48 -2.0972 -1.0 3122390 ChemDiv3_009829 COc1cccc2sc(NCc3ccccc3)nc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O18 compound treatment -0.001 -0.001 -0.14 -0.0021 -0.00119 -0.17 -0.2184 -0.9927 3122391 ChemDiv3_009830 CCn1cc(C(=O)NCCc2ccccc2)c(=O)c3cc(ccc13)S(=O)(=O)N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O19 compound treatment -0.0231 -0.0231 -3.13 -0.0211 -0.0202 -2.95 -4.299 -0.9996 3031431 ChemDiv3_009831 Fc1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O20 compound treatment -0.0031 -0.00306 -0.41 -0.0101 -0.00921 -1.34 -1.2442 -0.884 3122392 ChemDiv3_009832 CCn1cc(C(=O)N2CC(C)CC(C)C2)c(=O)c3cc(ccc13)S(=O)(=O)N4CC(C)CC(C)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O21 compound treatment -1.0E-4 -6.25E-5 -0.01 9.0E-4 0.00181 0.27 0.1815 0.6842 3031433 ChemDiv3_009833 Brc1ccc2nc(sc2c1)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O22 compound treatment -0.0041 -0.00406 -0.55 -0.0061 -0.00519 -0.76 -0.9246 -0.9876 3122393 ChemDiv3_009834 Cc1ccccc1S(=O)Cc2ccc(o2)C(=O)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O23 mock treatment -0.0081 -0.00806 -1.09 -0.0051 -0.00419 -0.61 -1.2042 -0.9625 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 O24 positive control -0.098 -0.098 -13.27 -0.1 -0.0991 -14.48 -19.6205 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P01 compound treatment -0.0061 -0.00606 -0.82 -0.0101 -0.00921 -1.34 -1.5314 -0.9719 3031434 ChemDiv3_009835 COC(CN(C)C(=O)c1ccc(CS(=O)(=O)c2ccccc2C)o1)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P02 compound treatment -0.0031 -0.00306 -0.41 -0.0081 -0.00719 -1.05 -1.0355 -0.9174 3122394 ChemDiv3_009836 CC1CCC2(CC1)OC(=O)C(=C2C(=O)N(C)C3CCCCC3)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P03 compound treatment -0.0041 -0.00406 -0.55 -0.0091 -0.00816 -1.19 -1.2314 -0.9383 3031435 ChemDiv3_009837 CC(C)CCNC(=O)c1ccc(CS(=O)(=O)c2cccc(c2)C(F)(F)F)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P04 compound treatment -0.0051 -0.00506 -0.69 -0.0071 -0.00619 -0.9 -1.1236 -0.9907 3122395 ChemDiv3_009838 CC1=C(C(=O)NCCCN2CCN(CC2)c3cc(Cl)ccc3C)C4(CCCCC4)OC1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P05 compound treatment -0.0121 -0.0121 -1.64 -0.0101 -0.00921 -1.34 -2.1096 -0.9952 3122396 ChemDiv3_009839 CCc1ccc(cc1)c2nc(CN3CCC(CC3)C(=O)NC4CC4)c(C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P06 compound treatment 0.007 0.007 0.95 0.005 0.00584 0.85 1.2737 0.9987 3031438 ChemDiv3_009840 COc1ccc(cc1OC)c2c(C)nn3c(NCCC4=CCCCC4)cc(C)nc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P07 compound treatment -0.0061 -0.00606 -0.82 -0.0091 -0.00819 -1.2 -1.426 -0.9831 3122397 ChemDiv3_009841 Cc1oc(nc1CSCC(=O)N2CCCC2)c3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P08 compound treatment -0.0071 -0.00706 -0.96 -0.0101 -0.00921 -1.34 -1.6271 -0.986 3031441 ChemDiv3_009842 Cc1c(sc2nc(cn12)c3ccccc3)C(=O)N4CCC5(CC4)OCCO5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P09 compound treatment -0.0061 -0.00606 -0.82 -0.0071 -0.00619 -0.9 -1.2194 -0.9988 3122398 ChemDiv3_009843 Cc1oc(nc1CSCC(=O)N2CCCC2)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P10 compound treatment 0.036 0.036 4.87 0.034 0.0349 5.1 7.0511 0.9997 3122399 ChemDiv3_009844 COc1ccc(cc1)c2cn3c(C)c(sc3n2)C(=O)Nc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P11 compound treatment -0.0141 -0.0141 -1.91 -0.0151 -0.0142 -2.08 -2.8176 -0.9991 3031443 ChemDiv3_009845 COc1ccc(cc1)c2nc(CS(=O)CC(=O)NCC3CCCO3)c(C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P12 compound treatment -0.0141 -0.0141 -1.91 -0.0161 -0.0152 -2.22 -2.9209 -0.9972 3122400 ChemDiv3_009846 CCOc1ccc(CC(=O)NCc2ccc3[nH]c(C)cc3c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P13 compound treatment -0.0111 -0.0111 -1.5 -0.0121 -0.0112 -1.64 -2.2205 -0.9991 3122401 ChemDiv3_009847 Cc1oc(nc1CS(=O)CC(=O)NC2CC2)c3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P14 compound treatment 0.009 0.009 1.22 0.008 0.00889 1.3 1.7803 0.9995 3031445 ChemDiv3_009848 COc1cc(/C=C\C(=O)NCc2ccc3n(C)c(C)cc3c2)cc(OC)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P15 compound treatment -0.0051 -0.00506 -0.69 -0.0051 -0.00419 -0.61 -0.917 -0.9984 3031483 ChemDiv3_009849 COc1cccc(c1)c2nc(CS(=O)(=O)CC(=O)NC3CCCC(C)C3C)c(C)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P16 compound treatment -0.021 -0.021 -2.84 -0.0231 -0.0222 -3.24 -4.3046 -0.9978 3031484 ChemDiv3_009850 CCOc1ccc(cc1)C(=O)NCc2ccc3[nH]c4CCCCc4c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P17 compound treatment -0.0081 -0.00806 -1.09 -0.0071 -0.00619 -0.9 -1.4108 -0.9956 3031485 ChemDiv3_009851 CCN1C(=O)c2ccccc2S(=O)c3ccc(cc13)C(=O)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P18 compound treatment -0.0201 -0.0201 -2.72 -0.0231 -0.0222 -3.24 -4.2185 -0.9962 3031486 ChemDiv3_009852 O=C(Cc1cccs1)NCc2ccc3[nH]c4CCCCc4c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P19 compound treatment -0.0121 -0.0121 -1.64 -0.0141 -0.0132 -1.93 -2.5228 -0.9967 3031488 ChemDiv3_009853 CN(CCC#N)C(=O)c1ccc2c(c1)N(Cc3ccc(F)cc3)C(=O)c4ccccc4S2(=O)=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P20 compound treatment -0.029 -0.029 -3.93 -0.0211 -0.0202 -2.95 -4.8638 -0.9901 3122587 ChemDiv3_009854 Cc1cc2cc(CNC(=S)NCCc3ccccc3)ccc2n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P21 compound treatment -0.0111 -0.0111 -1.5 -0.0101 -0.00921 -1.34 -2.0138 -0.9985 3031490 ChemDiv3_009855 Cc1cc(C(=O)Nc2cc(C)ccc2C)n(n1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P22 compound treatment -0.0041 -0.00406 -0.55 -0.0071 -0.00619 -0.9 -1.0279 -0.9716 3122588 ChemDiv3_009856 CN1CCN(CC1)C(=O)COc2cc(=O)n(C)c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P23 mock treatment -0.0071 -0.00706 -0.96 -0.0101 -0.00921 -1.34 -1.6271 -0.986 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2028 P24 positive control -0.098 -0.098 -13.27 -0.1 -0.0991 -14.48 -19.6205 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A01 compound treatment 0.0017 0.00169 0.23 -0.0052 -0.00425 -0.62 -0.2773 -0.4192 3063199 Maybridge4_000353 O=C1CCc2cc(ccc2N1)C3=CSC4=NCCN34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A02 compound treatment 0.0047 0.00469 0.63 -0.0012 -2.48E-4 -0.04 0.4232 0.6657 3178435 Maybridge4_000354 CC1(C)OC(=O)C(C2C3CC4CC(C3)CC2C4)C(=O)O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A03 compound treatment -0.0383 -0.0383 -5.19 -0.0182 -0.0173 -2.53 -5.4526 -0.9454 3178436 Maybridge4_000355 Cc1nc(cs1)c2cc(C#N)c(SCCNC(=O)c3ccc(Cl)cc3Cl)nc2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A04 compound treatment 0.0507 0.0507 6.86 0.0438 0.0447 6.53 9.4726 0.9997 1602887 Maybridge4_000356 CC1(C)Oc2c(C=C1)c3c(=O)cc(oc3c4ccoc24)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A05 compound treatment 0.0057 0.00569 0.77 -0.0012 -2.48E-4 -0.04 0.5189 0.6732 3063200 Maybridge4_000357 COc1cc(OC)nc(/N=C/N(C)C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A06 compound treatment -0.0193 -0.0193 -2.61 -0.0122 -0.0113 -1.65 -3.0139 -0.9754 3178437 Maybridge4_000358 CC1(C)CN=C(NC2CCCCC2)S1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A07 compound treatment -0.0023 -0.00231 -0.31 0.0068 0.00775 1.13 0.5796 0.4932 3178438 Maybridge4_000359 COc1ccc(CCC(=O)CCc2ccc(OC)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A08 compound treatment 0.0037 0.00369 0.5 -2.0E-4 7.5E-4 0.11 0.4306 0.8423 3063201 Maybridge4_000360 COc1ccccc1OC(=O)NC(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A09 compound treatment 0.0077 0.0077 1.04 -0.0012 -2.48E-4 -0.04 0.7113 0.6822 3178439 Maybridge4_000361 CCOC(=O)c1ccc(cc1)C(=S)N2CCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A10 compound treatment 0.0017 0.00169 0.23 -0.0042 -0.00325 -0.47 -0.1739 -0.3303 1174208 Maybridge4_000362 CCC1(CCCCN(C)C1=O)c2cccc(OC(=O)C3CCCCC3)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A11 compound treatment -0.0133 -0.0133 -1.8 -0.0102 -0.00929 -1.36 -2.2329 -0.9903 3063202 Maybridge4_000363 CN(C)Cc1c(C)cc(C)cc1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A12 compound treatment 0.0077 0.0077 1.04 0.0088 0.00971 1.42 1.7403 0.9885 1469863 Maybridge4_000364 O=C(Nc1nc(cs1)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A13 compound treatment 0.0 -2.13E-6 0.0 0.0 9.13E-4 0.13 0.0941 0.7056 1002608 Maybridge4_000365 CCOC(=O)c1cnc(S)nc1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A14 compound treatment -0.0043 -0.00431 -0.58 -0.0022 -0.00125 -0.18 -0.5417 -0.8857 1583969 Maybridge4_000366 Clc1cccc(c1)C(=O)NC2CN3CCC2CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A15 compound treatment 0.0317 0.0317 4.29 0.0458 0.0467 6.83 7.8604 0.975 3063203 Maybridge4_000367 COc1cc(C#N)c2ccc3ccccc3c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A16 compound treatment -0.0073 -0.00731 -0.99 -0.0052 -0.00425 -0.62 -1.1388 -0.9747 3178440 Maybridge4_000368 CCNC(=Nc1ccc(Cl)cc1)NCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A17 compound treatment -0.0403 -0.0403 -5.46 -0.0382 -0.0373 -5.45 -7.7103 -1.0 1368926 Maybridge4_000369 CC(=O)OCc1ccccc1Sc2ccccc2C(=O)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A18 compound treatment 0.0137 0.0137 1.85 0.0078 0.00875 1.28 2.2155 0.9835 1219932 Maybridge4_000370 C1C=C(Nc2nnnn12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A19 compound treatment 0.0287 0.0287 3.89 0.0188 0.0197 2.88 4.7837 0.9891 1528436 Maybridge4_000371 Cn1c(nc2ccccc12)N3C(=O)c4cccc5cccc(C3=O)c45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A20 compound treatment 0.0017 0.00169 0.23 -0.0012 -2.48E-4 -0.04 0.136 0.5879 1375750 Maybridge4_000372 CC1(CC2CC3(C)C1)CC(C2)(C3)C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A21 compound treatment 0.0037 0.00369 0.5 -0.0052 -0.00425 -0.62 -0.0858 -0.1077 1405005 Maybridge4_000373 O=c1nc2sc3ccccc3n2c(=O)n1c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A22 compound treatment 0.0027 0.00269 0.36 -0.0042 -0.00325 -0.47 -0.0782 -0.1308 3063251 Maybridge4_000374 C/S(=N\S(=O)(=O)c1ccc(Cl)cc1)/c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A23 mock treatment 0.0047 0.00469 0.63 -2.0E-4 7.53E-4 0.11 0.5265 0.8174 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 A24 positive control -0.0983 -0.0983 -13.31 -0.101 -0.1 -14.62 -19.7506 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B01 compound treatment -0.0113 -0.0113 -1.53 -0.0112 -0.0103 -1.5 -2.1448 -1.0 3063252 Maybridge4_000375 C1CN(C1)C(c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B02 compound treatment -0.0023 -0.0023 -0.31 -0.0022 -0.00129 -0.19 -0.3534 -0.9708 3063253 Maybridge4_000376 CC1CCC(C)N1c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B03 compound treatment 0.0017 0.00169 0.23 -0.0012 -2.48E-4 -0.04 0.136 0.5879 3063254 Maybridge4_000377 Cc1ccc(cc1)S(=O)(=O)C[C@H]2O[C@H](C[C@@H]2O)n3cc(I)c(=O)[nH]c3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B04 compound treatment -3.0E-4 -3.02E-4 -0.04 -0.0012 -2.88E-4 -0.04 -0.0586 -0.9999 3063255 Maybridge4_000378 C/C(=N\O)/c1cc(Cl)cc(Cl)c1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B05 compound treatment -0.0113 -0.0113 -1.53 -0.0112 -0.0103 -1.5 -2.1448 -1.0 3063256 Maybridge4_000379 CCN(CC)Cc1c(C)c(C)c(C)c(C)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B06 compound treatment 0.0027 0.0027 0.37 0.0038 0.00471 0.69 0.7451 0.956 3178441 Maybridge4_000380 Oc1c(Cl)cc(Cl)cc1C2Nc3cc(ccc3-n4cccc24)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B07 compound treatment -3.0E-4 -3.12E-4 -0.04 0.0058 0.00675 0.99 0.6678 0.6762 1227211 Maybridge4_000381 CCC(C)(C)NC(=S)Nc1cccc(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B08 compound treatment 0.0257 0.0257 3.48 0.0418 0.0427 6.24 6.8728 0.9619 3178442 Maybridge4_000382 Cc1c(C)c(C)c2[nH]c(SCc3nc(no3)c4ccc(Cl)cc4)nc2c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B09 compound treatment 0.0137 0.0137 1.85 0.0118 0.0127 1.86 2.6246 1.0 3063257 Maybridge4_000383 CSC1=C(C#N)C(=O)NC(S1)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B10 compound treatment -0.0013 -0.00131 -0.18 -0.0012 -2.48E-4 -0.04 -0.1512 -0.834 3178443 Maybridge4_000384 C/C(=N\Cc1ccccc1)/c2c(C)cc(C)cc2O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B11 compound treatment 0.0207 0.0207 2.8 0.0198 0.0207 3.03 4.1212 0.9993 1417340 Maybridge4_000385 COc1cc(cc(OC)c1OC)C2Nc3ccccc3S2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B12 compound treatment -0.0013 -0.00131 -0.18 -0.0042 -0.00329 -0.48 -0.4653 -0.9085 1464378 Maybridge4_000386 N#CC1CN(CCc2ccccc2)CN(CCc3ccccc3)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B13 compound treatment 0.0027 0.00269 0.36 8.0E-4 0.00175 0.26 0.4384 0.9852 1213608 Maybridge4_000387 COc1cc(CO)c(CC(=O)NN)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B14 compound treatment 0.008 0.008 1.08 0.009 0.00991 1.45 1.7897 0.9897 1103050 Maybridge4_000388 CC1(C)OC(=O)C(=Cc2ccc[nH]2)C(=O)O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B15 compound treatment 0.0535 0.0535 7.24 0.0598 0.0607 8.87 11.3937 0.9949 1559616 Maybridge4_000389 COc1cc(OC)cc(c1)c2nc(N)c3c(C)c(sc3n2)c4ccc(OC)c(OC)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B16 compound treatment 7.0E-4 6.88E-4 0.09 0.0018 0.00275 0.4 0.3502 0.8484 1513039 Maybridge4_000390 Cc1onc(c1NC(=O)N2CCCC2=O)c3c(Cl)cccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B17 compound treatment 0.0017 0.00169 0.23 -0.0012 -2.48E-4 -0.04 0.136 0.5879 1918178 Maybridge4_000391 Cc1ccc(NC(=O)C2C(C3CC2C=C3)C(=O)O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B18 compound treatment -0.0133 -0.0133 -1.8 -0.0162 -0.0153 -2.23 -2.8528 -0.9943 3178444 Maybridge4_000392 CS/C(=N\c1ccccc1C(F)(F)F)/N2CCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B19 compound treatment 0.0317 0.0317 4.29 0.0238 0.0247 3.61 5.5875 0.9963 3178445 Maybridge4_000393 CCOC(=O)c1nc2ccccc2c(=O)n1/N=C/c3cc(Cl)cc(Cl)c3O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B20 compound treatment 0.0057 0.00569 0.77 -0.0042 -0.00325 -0.47 0.209 0.231 3063259 Maybridge4_000394 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)N2CCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B21 compound treatment 0.0037 0.00369 0.5 -0.0022 -0.00125 -0.18 0.2241 0.4217 3063260 Maybridge4_000395 CSC(=NS(=O)(=O)c1ccccc1)SC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B22 compound treatment -0.0043 -0.00431 -0.58 -0.0082 -0.00725 -1.06 -1.1616 -0.9606 1232359 Maybridge4_000396 Cc1onc(c1C(=O)ON2C(=O)CCC2=O)c3c(Cl)cccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B23 mock treatment 0.0027 0.00269 0.36 0.0018 0.00275 0.4 0.5417 0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 B24 positive control -0.0983 -0.0983 -13.31 -0.1 -0.0991 -14.48 -19.6473 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C01 compound treatment 7.0E-4 6.88E-4 0.09 -0.0032 -0.00225 -0.33 -0.1664 -0.4874 3063261 Maybridge4_000397 CN(C(=O)COc1cc(n(C)n1)C(F)(F)F)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C02 compound treatment 0.0167 0.0167 2.26 0.0078 0.00875 1.28 2.5027 0.9636 1015362 Maybridge4_000398 CCOC(=O)c1cccc2C(=O)c3ccccc3-c21 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C03 compound treatment 0.0377 0.0377 5.1 0.0308 0.0317 4.63 6.885 0.9988 1410184 Maybridge4_000399 Cc1ccc(Oc2ncccc2NC(=O)c3ccc(Cl)cc3Cl)c4CCCc41 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C04 compound treatment 7.0E-4 6.88E-4 0.09 8.0E-4 0.00175 0.26 0.2469 0.9062 1430911 Maybridge4_000400 OC(=O)CCC(=O)c1ccc2OCCCOc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C05 compound treatment 7.0E-4 6.88E-4 0.09 8.0E-4 0.00175 0.26 0.2467 0.9064 3063262 Maybridge4_000401 COc1cc(OC)nc(N/C=N/O)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C06 compound treatment 0.0017 0.0017 0.23 0.0058 0.00675 0.99 0.8602 0.8491 1594886 Maybridge4_000402 Cn1c(=O)cc(Nc2ccccc2)c3c(=O)n(c4ccccc4)c(=O)n(c5ccccc5)c13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C07 compound treatment 0.0037 0.0037 0.5 0.0088 0.00971 1.42 1.3574 0.9021 3063263 Maybridge4_000403 OC(=O)c1cc(=O)c2c(O)cccc2o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C08 compound treatment 0.0037 0.00369 0.5 0.0048 0.00575 0.84 0.9473 0.9691 3063264 Maybridge4_000404 CC(C)NC(=O)Oc1cccc(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C09 compound treatment 0.0017 0.00169 0.23 -2.0E-4 7.53E-4 0.11 0.2393 0.9438 3178446 Maybridge4_000405 COC(=O)c1ccc(cc1)C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C10 compound treatment 0.0307 0.0307 4.16 0.0138 0.0147 2.15 4.4586 0.9529 1676301 Maybridge4_000406 COC(=O)C1C(NC(C(C(=O)OC)S1(=O)=O)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C11 compound treatment 0.0047 0.00469 0.63 0.0078 0.00875 1.28 1.353 0.9477 3063265 Maybridge4_000407 O=C1CC(=NN1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C12 compound treatment 0.0117 0.0117 1.58 0.0098 0.0107 1.57 2.2266 1.0 1343081 Maybridge4_000408 CC(C1CC1)N(C(=O)c2cc(C)c(Cl)cc2Cl)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C13 compound treatment -3.0E-4 -3.02E-4 -0.04 -0.0072 -0.00629 -0.92 -0.6785 -0.7379 1138226 Maybridge4_000409 COc1ccc2c(c1)nnc3n[nH]c(=O)n32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C14 compound treatment 0.0027 0.00269 0.36 -0.0022 -0.00125 -0.18 0.1284 0.3155 1419670 Maybridge4_000410 OC(=O)CNC(=O)CSc1ccc(Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C15 compound treatment 0.0027 0.0027 0.37 0.0028 0.00371 0.54 0.6418 0.9815 3063266 Maybridge4_000411 CC1=C(C#N)C(C(=C(C)N1)C#N)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C16 compound treatment 0.0017 0.0017 0.23 0.0038 0.00475 0.69 0.6535 0.8935 3178530 Maybridge4_000412 CCC1(CCCCN(C)C1=O)c2cccc(OC(=O)Nc3ccc(OC(F)(F)F)cc3)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C17 compound treatment -0.0373 -0.0373 -5.05 -0.0522 -0.0513 -7.49 -8.8696 -0.9815 1346230 Maybridge4_000413 N#Cc1cccc2cccc(Sc3ccccc3)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C18 compound treatment 0.0037 0.00369 0.5 -0.0012 -2.48E-4 -0.04 0.3275 0.6542 1555561 Maybridge4_000414 COc1ccc(OC)c(CCCc2cc(OC)ccc2OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C19 compound treatment 0.0047 0.00469 0.63 -0.0012 -2.48E-4 -0.04 0.4232 0.6657 3063267 Maybridge4_000415 CCN(CC)C(=O)Nc1ccc(OC)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C20 compound treatment 0.098 0.098 13.27 0.043 0.0439 6.42 13.9177 0.9444 1920088 Maybridge4_000416 S=c1nc(c2ccco2)n(Cc3ccccc3)c(=S)n1/C(=N/Cc4ccccc4)/c5ccco5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C21 compound treatment 0.0197 0.0197 2.67 0.0108 0.0117 1.71 3.0957 0.977 3178531 Maybridge4_000417 FC(F)(F)c1cccc(c1)c2nc3ccccn3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C22 compound treatment 0.0267 0.0267 3.61 0.0108 0.0117 1.71 3.7658 0.9417 3178532 Maybridge4_000418 O=C(/C=C\1/NN=C(NC1=O)c2ccccc2)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C23 mock treatment 0.0017 0.00169 0.23 -0.0012 -2.48E-4 -0.04 0.136 0.5879 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 C24 positive control -0.0963 -0.0963 -13.04 -0.101 -0.1 -14.62 -19.5592 -0.9984 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D01 compound treatment -3.0E-4 -3.12E-4 -0.04 -0.0042 -0.00325 -0.47 -0.3654 -0.767 3178533 Maybridge4_000419 CC1(C)C2(C)CCC1(OC2=O)C(=O)N3NC(=O)[C@H]([C@@H]3c4ccccc4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D02 compound treatment 0.0017 0.0017 0.23 -0.0022 -0.00129 -0.19 0.0295 0.0994 3063268 Maybridge4_000420 FC(F)(F)c1cc(c(Br)c(c1Br)n2cccc2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D03 compound treatment -0.0213 -0.0213 -2.88 -0.0252 -0.0243 -3.55 -4.5484 -0.9947 1316662 Maybridge4_000421 Clc1ccc(NC(=S)NC(Cn2ccnc2)c3ccccc3)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D04 compound treatment 0.0047 0.00469 0.63 -0.0032 -0.00225 -0.33 0.2165 0.3031 1725083 Maybridge4_000422 Cc1c(N)c2c(cc1N3CCCC3)C(C)(C)CC2(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D05 compound treatment 0.0467 0.0467 6.32 0.0478 0.0487 7.12 9.5029 0.9983 1718122 Maybridge4_000423 C1c2sc(Nc3ccccc3)nc2-c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D06 compound treatment -0.0013 -0.00131 -0.18 0.0078 0.00875 1.28 0.7787 0.6031 3178534 Maybridge4_000424 FC(F)(F)c1cc(cc(c1)S(=O)(=O)N=C2NCCCN2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D07 compound treatment 7.0E-4 6.88E-4 0.09 0.0068 0.00775 1.13 0.8668 0.7627 1138900 Maybridge4_000425 CC(C)(C)NC(=O)NCc1ccncc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D08 compound treatment 0.0017 0.00169 0.23 0.0038 0.00475 0.69 0.6526 0.8927 3178535 Maybridge4_000426 FC(F)(F)c1cc(NCN2C(=O)CCC2=O)cc(c1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D09 compound treatment -0.0013 -0.0013 -0.18 0.0038 0.00471 0.69 0.3622 0.5096 3178536 Maybridge4_000427 COc1cccc(NC2=C(C#N)C(=O)NC(S2)c3cccc(OC)c3O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D10 compound treatment -0.0013 -0.00131 -0.18 8.0E-4 0.00175 0.26 0.0553 0.1774 3063269 Maybridge4_000428 Clc1ccc(cc1)S(=O)(=O)CS(=O)(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D11 compound treatment 0.0067 0.0067 0.91 0.0158 0.0167 2.44 2.3678 0.909 1023491 Maybridge4_000429 Oc1ccc(Br)cc1C2Nc3ccccc3S2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D12 compound treatment 7.0E-4 6.88E-4 0.09 -0.0032 -0.00225 -0.33 -0.1664 -0.4874 3178537 Maybridge4_000430 C/C(=N\O)/c1nnn(c1C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D13 compound treatment -0.0023 -0.00231 -0.31 -0.0032 -0.00225 -0.33 -0.4535 -0.9997 1381610 Maybridge4_000431 CC1(C)C2CCC(C2)C1(C)NC(=S)NCC3CCCO3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D14 compound treatment 0.0047 0.0047 0.64 0.0038 0.00471 0.69 0.9366 0.9992 3178538 Maybridge4_000432 FC(F)(F)c1cccc(CS(=O)(=O)Cc2cccc(c2)C(F)(F)F)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D15 compound treatment -0.0053 -0.00531 -0.72 -0.0012 -2.48E-4 -0.04 -0.5341 -0.7417 1650135 Maybridge4_000433 Cc1c(C)c(C)c(C(=O)c2ccccc2C(=O)NCc3cccnc3)c(C)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D16 compound treatment 7.0E-4 6.98E-4 0.09 0.0038 0.00475 0.69 0.5578 0.796 1002759 Maybridge4_000434 OC(C(O)C(O)c1nc2ccccc2[nH]1)C(O)c3nc4ccccc4[nH]3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D17 compound treatment 0.0227 0.0227 3.07 0.0178 0.0187 2.73 4.1061 0.9983 1658002 Maybridge4_000435 Cc1c(C)c(C)c(CSC2CC(=O)N(C2=O)c3ccccc3)c(C)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D18 compound treatment 0.0187 0.0187 2.53 0.0138 0.0147 2.15 3.3099 0.9967 3062531 Maybridge4_000436 Clc1ccc(cc1Cl)S(=O)(=O)NC(=N)c2ccccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D19 compound treatment 7.0E-4 6.98E-4 0.09 0.0058 0.00675 0.99 0.7644 0.7713 2117992 Maybridge4_000437 COc1cccc(/C=N/O)c1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D20 compound treatment -0.0193 -0.0193 -2.61 -0.0362 -0.0353 -5.16 -5.4935 -0.9504 1204180 Maybridge4_000438 Clc1ccc(cc1Cl)S(=O)(=O)NCCc2c[nH]c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D21 compound treatment 0.0027 0.00269 0.36 -0.0062 -0.00525 -0.77 -0.2849 -0.3356 3062533 Maybridge4_000439 CS/C(=N\S(=O)(=O)c1ccccc1)/N2CCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D22 compound treatment 7.0E-4 6.85E-4 0.09 -0.0032 -0.00225 -0.33 -0.1666 -0.4884 1417838 Maybridge4_000440 COC(=O)CC1(Oc2ccc(Br)cc2C(=O)N1c3ccc(F)cc3F)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D23 mock treatment 0.0037 0.00369 0.5 -0.0022 -0.00125 -0.18 0.2241 0.4217 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 D24 positive control -0.0963 -0.0963 -13.04 -0.102 -0.101 -14.77 -19.6625 -0.9981 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E01 compound treatment -0.0203 -0.0203 -2.75 -0.0192 -0.0183 -2.67 -3.8328 -0.9999 3062534 Maybridge4_000441 Cn1nc(OC(C)(C)C(=O)Oc2ccc(Cl)cc2Cl)cc1C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E02 compound treatment 0.0017 0.00169 0.23 -0.0032 -0.00225 -0.33 -0.0706 -0.1765 1024184 Maybridge4_000442 CCC(=O)c1ccc(OC)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E03 compound treatment -3.0E-4 -3.12E-4 -0.04 -0.0052 -0.00425 -0.62 -0.4687 -0.7535 1519339 Maybridge4_000443 Cc1ccc(Oc2ncccc2NC(=O)CSc3ccccn3)c4CCCc41 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E04 compound treatment -0.0013 -0.00131 -0.18 -0.0022 -0.00125 -0.18 -0.2545 -0.9999 3062535 Maybridge4_000444 Cc1cc(=O)n(CCO)c(=O)[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E05 compound treatment 0.0017 0.00169 0.23 0.0078 0.00875 1.28 1.0658 0.8205 3178539 Maybridge4_000445 OC(=O)CC(C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C2=CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E06 compound treatment 7.0E-4 6.88E-4 0.09 0.0058 0.00675 0.99 0.7635 0.7704 1643916 Maybridge4_000446 O=C(N1CCCCC1)c2cccc3Cc4ccccc4-c32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E07 compound treatment -3.0E-4 -3.12E-4 -0.04 0.0058 0.00675 0.99 0.6678 0.6762 3178540 Maybridge4_000447 OC(=O)c1oc(C(=O)O)c(OCc2ccccc2)c1OCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E08 compound treatment 7.0E-4 6.88E-4 0.09 0.0048 0.00575 0.84 0.6602 0.7807 3062536 Maybridge4_000448 O=C(Oc1ccccc1)N2CCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E09 compound treatment -3.0E-4 -3.12E-4 -0.04 0.0068 0.00775 1.13 0.7711 0.6803 1039079 Maybridge4_000449 OC(=O)c1cccc(Cl)c1C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E10 compound treatment 0.0037 0.00369 0.5 0.0048 0.00575 0.84 0.9473 0.9691 1423015 Maybridge4_000450 CC(=O)N[C@@H](Cc1ccccc1)C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E11 compound treatment -3.0E-4 -3.12E-4 -0.04 0.0028 0.00371 0.54 0.3537 0.6501 3178542 Maybridge4_000451 OC(Cn1ccccc1=N)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E12 compound treatment 0.0017 0.00169 0.23 0.0048 0.00575 0.84 0.7559 0.8678 3062537 Maybridge4_000452 CC(C1CC1)N(C(=O)C)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E13 compound treatment 7.0E-4 6.85E-4 0.09 -0.0022 -0.00125 -0.18 -0.0633 -0.3097 1704451 Maybridge4_000453 CN(C)C(=O)c1cccc2C(=O)c3ccccc3-c21 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E14 compound treatment -3.0E-4 -3.15E-4 -0.04 8.0E-4 0.00175 0.26 0.1509 0.5813 3178543 Maybridge4_000454 CC(C)(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](COC(=O)C(C)(C)C)O2)c(=O)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E15 compound treatment -0.0903 -0.0903 -12.22 -0.0792 -0.0783 -11.44 -16.7325 -0.9994 3062540 Maybridge4_000455 COc1ccc2c(OC)ccc3C(=O)C=Cc1c32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E16 compound treatment -0.0183 -0.0183 -2.48 -0.0062 -0.00525 -0.77 -2.2941 -0.8845 1289531 Maybridge4_000456 Clc1ccc(cc1)C(=O)OC2CN3CCC2CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E17 compound treatment 0.0037 0.0037 0.5 0.0048 0.00575 0.84 0.9483 0.9694 1672892 Maybridge4_000457 CNC(=O)c1ccccc1S(=O)c2cccc3cccc(C(=O)O)c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E18 compound treatment 0.0117 0.0117 1.58 0.0078 0.00875 1.28 2.0241 0.9944 3062541 Maybridge4_000458 COc1ccc(OC)c(CCCCc2cc(OC)ccc2OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E19 compound treatment 0.0347 0.0347 4.7 0.0378 0.0387 5.66 7.3211 0.9957 3178544 Maybridge4_000459 Clc1ccc(S/C=C/C(=O)c2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E20 compound treatment -0.0053 -0.0053 -0.72 -2.0E-4 7.13E-4 0.1 -0.4339 -0.5983 3062542 Maybridge4_000460 C/C(=N\O)/C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E21 compound treatment 0.0027 0.00269 0.36 0.0028 0.00375 0.55 0.645 0.9802 3178545 Maybridge4_000461 CC(=O)OC[C@H]1O[C@@H](Nc2ccc(C)cc2)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E22 compound treatment -0.0013 -0.00131 -0.18 -2.0E-4 7.5E-4 0.11 -0.0481 -0.2303 3062543 Maybridge4_000462 CC1(C)N(O)C(NC1=S)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E23 mock treatment -3.0E-4 -3.15E-4 -0.04 -0.0022 -0.00125 -0.18 -0.1591 -0.8496 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 E24 positive control -0.0953 -0.0953 -12.9 -0.102 -0.101 -14.77 -19.5668 -0.9977 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F01 compound treatment -0.0033 -0.0033 -0.45 -0.0132 -0.0123 -1.8 -1.5856 -0.857 3178546 Maybridge4_000463 Fc1ccc2CC(=O)C(Cc2c1)C3=Cc4ccc(F)cc4CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F02 compound treatment -0.0043 -0.00431 -0.58 -0.0052 -0.00425 -0.62 -0.8516 -0.9995 1526672 Maybridge4_000464 COc1ccc(CCNC(=O)c2nc3ccccc3c(=O)n2n4cccc4)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F03 compound treatment -0.0043 -0.00431 -0.58 -0.0092 -0.00825 -1.21 -1.2649 -0.9446 3062544 Maybridge4_000465 CC(OC(=O)c1cccc(Cl)c1)c2ccc[n+](C)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F04 compound treatment 0.0237 0.0237 3.21 0.0238 0.0247 3.61 4.8217 0.9983 1352177 Maybridge4_000466 CSc1cccc(NC(=S)Nc2cc3c(c(N)c2C)C(C)(C)CC3(C)C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F05 compound treatment 7.0E-4 6.88E-4 0.09 0.0048 0.00575 0.84 0.6602 0.7807 3062545 Maybridge4_000467 CC(C=C1C(=O)NC(=O)NC1=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F06 compound treatment 7.0E-4 6.88E-4 0.09 0.0028 0.00375 0.55 0.4535 0.8155 3062546 Maybridge4_000468 SC1=NC2(CCCC2)NN1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F07 compound treatment -3.0E-4 -3.12E-4 -0.04 0.0058 0.00675 0.99 0.6678 0.6762 3178547 Maybridge4_000469 C(c1ccc(/N=C/c2ccccn2)cc1)c3ccc(/N=C/c4ccccn4)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F08 compound treatment 0.0017 0.00169 0.23 0.0048 0.00575 0.84 0.7559 0.8678 1528873 Maybridge4_000470 O=C1CCC(=O)N1CNc2ccccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F09 compound treatment 0.0017 0.00169 0.23 0.0018 0.00275 0.4 0.4459 0.9641 1318293 Maybridge4_000471 CC(C)(C)C(=O)Nc1ccccc1C(=O)NCc2cccnc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F10 compound treatment -0.0053 -0.0053 -0.72 0.0188 0.0197 2.88 1.5291 0.5151 3178548 Maybridge4_000472 Clc1ccc(SCc2ccc(NC(=O)Nc3cccc(Cl)c3)o2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F11 compound treatment 0.0177 0.0177 2.4 0.0398 0.0407 5.95 5.9004 0.9201 3062547 Maybridge4_000473 NC(=N)Nc1nc(cs1)c2ccc(cc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F12 compound treatment -3.0E-4 -3.02E-4 -0.04 0.0404 0.0413 6.04 4.2393 0.7023 3178625 Maybridge4_000474 CS/C(=C(/C#N)\C(=O)c1cccs1)/Nc2cccc(Cl)c2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F13 compound treatment -0.0053 -0.0053 -0.72 -0.0072 -0.00625 -0.91 -1.153 -0.9929 3178626 Maybridge4_000475 OC(Cc1ccccc1)(c2ccccc2)c3ccccc3NC(=S)NC4CC5CC4C=C5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F14 compound treatment 0.0037 0.0037 0.5 0.0048 0.00575 0.84 0.9483 0.9694 3062548 Maybridge4_000476 Cc1nnsc1C(=O)Nc2cccnc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F15 compound treatment -0.0323 -0.0323 -4.37 -0.0222 -0.0213 -3.11 -5.2915 -0.9861 1004988 Maybridge4_000477 ON=C(Cc1ccccc1)Cc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F16 compound treatment 0.0017 0.0017 0.23 0.0068 0.00775 1.13 0.9635 0.8336 3178627 Maybridge4_000478 Cc1onc(c1C(=O)NC(=S)N2CCOCC2)c3c(Cl)cccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F17 compound treatment 7.0E-4 6.98E-4 0.09 -0.0032 -0.00229 -0.33 -0.1695 -0.4881 3062549 Maybridge4_000479 NC(=O)Nc1ccc(cc1)/C(=C/c2ccncc2)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F18 compound treatment 0.0237 0.0237 3.21 0.0168 0.0177 2.59 4.0985 0.9943 3062550 Maybridge4_000480 CN(C)C(=S)SCc1c(C)c(C)c(C)c(C)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F19 compound treatment 0.0267 0.0267 3.61 0.0258 0.0267 3.9 5.3155 0.9993 3178628 Maybridge4_000481 COc1ccc(cc1)n2c(CC#N)nnc2SCc3c(C)c(C)c(C)c(C)c3C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F20 compound treatment 0.0217 0.0217 2.94 0.0218 0.0227 3.32 4.4236 0.9981 3178629 Maybridge4_000482 CC1(C)ON(C(=N1)NC(=O)NC(=O)c2ccccc2Cl)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F21 compound treatment 0.0017 0.00169 0.23 8.0E-4 0.00175 0.26 0.3426 0.9984 3062551 Maybridge4_000483 O=S(=O)(/N=C/1\NCC2CCCC2N1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F22 compound treatment -0.0053 -0.00531 -0.72 -0.0042 -0.00325 -0.47 -0.844 -0.9796 3178630 Maybridge4_000484 CC(CO)(CO)NC(=S)Nc1ccc(F)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F23 mock treatment -3.0E-4 -3.12E-4 -0.04 -0.0022 -0.00125 -0.18 -0.1588 -0.8485 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 F24 positive control -0.0963 -0.0963 -13.04 -0.102 -0.101 -14.77 -19.6625 -0.9981 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G01 compound treatment -0.0033 -0.00331 -0.45 -0.0032 -0.00225 -0.33 -0.5493 -0.9883 1441207 Maybridge4_000485 CC(C)(C)c1cc2[nH]c(=N)[nH]c(=N)n2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G02 compound treatment -0.0403 -0.0403 -5.46 -0.0452 -0.0443 -6.47 -8.4335 -0.9964 1390371 Maybridge4_000486 O=c1c(Cc2ccccc2OCc3ccccc3)coc4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G03 compound treatment -3.0E-4 -3.12E-4 -0.04 -0.0082 -0.00725 -1.06 -0.7787 -0.7347 3062552 Maybridge4_000487 COc1ccccc1C2OC(=O)C[C@H]2C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G04 compound treatment 0.0097 0.0097 1.31 -0.0012 -2.88E-4 -0.04 0.8986 0.6841 1630105 Maybridge4_000488 Brc1ccc(cc1)C(=O)c2cc3OCCCOc3cc2Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G05 compound treatment 7.0E-4 6.88E-4 0.09 -0.0052 -0.00425 -0.62 -0.373 -0.5944 1255736 Maybridge4_000489 COc1cc(OC)nc(NCC(NC(=O)c2ccccc2)C(=O)N)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G06 compound treatment 7.0E-4 6.88E-4 0.09 -0.0052 -0.00425 -0.62 -0.373 -0.5944 1191076 Maybridge4_000490 CNc1cc(=O)n(c2ccccc2)c(=O)n1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G07 compound treatment 0.0015 0.0015 0.2 -0.002 -0.00109 -0.16 0.031 0.1204 1024944 Maybridge4_000491 CCOC(=O)c1oc(C(=O)OCC)c(O)c1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G08 compound treatment 0.0087 0.0087 1.18 0.0328 0.0337 4.93 4.3156 0.8521 3062592 Maybridge4_000492 CC(C)(C)c1ccc2cc(C#N)c(C#N)cc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G09 compound treatment 7.0E-4 6.88E-4 0.09 -0.0172 -0.0163 -2.38 -1.6169 -0.6789 3062593 Maybridge4_000493 O=C1N(CCCCN2C(=O)c3ccccc3S2(=O)=O)S(=O)(=O)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G10 compound treatment 0.0197 0.0197 2.67 0.0278 0.0287 4.2 4.852 0.9761 3062594 Maybridge4_000494 Cc1ccc(NC(=O)N(C2=NCC(C)(C)S2)c3ccc(F)c(Cl)c3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G11 compound treatment -0.0013 -0.00131 -0.18 0.0048 0.00575 0.84 0.4687 0.5456 1051499 Maybridge4_000495 CC(O)c1ccc2ccccc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G12 compound treatment 7.0E-4 6.88E-4 0.09 0.0068 0.00775 1.13 0.8668 0.7627 1332464 Maybridge4_000496 OCCOC(=O)c1cccc2C(=O)c3ccccc3-c21 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G13 compound treatment 7.0E-4 6.88E-4 0.09 0.0058 0.00675 0.99 0.7635 0.7704 1397918 Maybridge4_000497 CCCN(CCC)C(=O)c1cccc2C(=O)c3ccccc3-c21 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G14 compound treatment -0.0053 -0.00531 -0.72 0.0028 0.00371 0.54 -0.1249 -0.1387 3178631 Maybridge4_000498 CC(C)(C)C(=O)OC[C@H]1O[C@H](C[C@@H]1OC(=O)C(C)(C)C)n2cnc3c(N)ncnc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G15 compound treatment -0.0293 -0.0293 -3.97 0.0058 0.00671 0.98 -2.1114 -0.5167 3062595 Maybridge4_000499 O=C(OC1=CC(=O)c2cccc3cccc1c23)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G16 compound treatment -0.0283 -0.0283 -3.83 -0.0122 -0.0113 -1.65 -3.8754 -0.9291 1645132 Maybridge4_000500 O=C(NC1CCN(Cc2cccc3ccccc23)CC1)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G17 compound treatment 7.0E-4 6.98E-4 0.09 0.0078 0.00875 1.28 0.9711 0.7573 1430296 Maybridge4_000501 OCc1cccc2cccc(S(=O)c3cccc4cccc(C(=O)O)c34)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G18 compound treatment -0.0443 -0.0443 -6.0 -0.0432 -0.0423 -6.18 -8.6098 -0.9999 1284168 Maybridge4_000502 Brc1ccc(Cc2csc3ccccc3c2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G19 compound treatment 0.0087 0.0087 1.18 0.0088 0.00975 1.42 1.8402 0.9955 3178632 Maybridge4_000503 FC(F)(F)Oc1ccccc1NC(=O)CC(=O)Nc2ccccc2OC(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G20 compound treatment 7.0E-4 6.85E-4 0.09 -0.0072 -0.00625 -0.91 -0.5799 -0.632 1186920 Maybridge4_000504 NNC(=O)C1(CCCC2CCC1)C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G21 compound treatment -0.0033 -0.0033 -0.45 -0.0072 -0.00629 -0.92 -0.9657 -0.9452 3062596 Maybridge4_000505 FC1(C(=O)Nc2c(Cl)c(Cl)ccc2C1=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G22 compound treatment 7.0E-4 6.88E-4 0.09 -0.0022 -0.00125 -0.18 -0.063 -0.308 3178633 Maybridge4_000506 CC(C)(C)OC(=O)Cn1ccc(=O)[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G23 mock treatment 7.0E-4 6.88E-4 0.09 -0.0032 -0.00225 -0.33 -0.1664 -0.4874 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 G24 positive control -0.0963 -0.0963 -13.04 -0.105 -0.104 -15.21 -19.9724 -0.9971 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H01 compound treatment -0.0023 -0.00231 -0.31 -0.0042 -0.00325 -0.47 -0.5568 -0.9796 3178634 Maybridge4_000507 O/N=C(/C1CC2CCC1CC2)\c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H02 compound treatment 0.0027 0.0027 0.37 -0.0022 -0.00129 -0.19 0.1252 0.3048 1138209 Maybridge4_000508 N1C(c2cccn2-c3ccccc13)c4cccnc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H03 compound treatment 0.0017 0.0017 0.23 0.0058 0.00671 0.98 0.856 0.8498 1326325 Maybridge4_000509 Cc1c(C)c(C)c(CN2C(=O)c3ccccc3C2=O)c(C)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H04 compound treatment 7.0E-4 6.88E-4 0.09 0.0028 0.00375 0.55 0.4535 0.8155 3062597 Maybridge4_000510 Cc1c(cc2c(c1n3cccc3)C(C)(C)CC2(C)C)N4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H05 compound treatment 0.0057 0.0057 0.77 0.0028 0.00371 0.54 0.929 0.9852 3178635 Maybridge4_000511 Fc1ccc(cc1)C(=O)CSc2nsc(SCC(=O)c3ccc(F)cc3)c2C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H06 compound treatment 0.0017 0.0017 0.23 -2.0E-4 7.13E-4 0.1 0.2361 0.9359 3178636 Maybridge4_000512 CC(C)C1CCC(C)CC1NC(=S)Nc2cccc(F)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H07 compound treatment -0.0033 -0.00331 -0.45 -0.0092 -0.00829 -1.21 -1.1733 -0.9086 1248377 Maybridge4_000513 CC1CCCCN1C(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H08 compound treatment 0.0237 0.0237 3.21 0.0088 0.00971 1.42 3.2719 0.9327 3178637 Maybridge4_000514 COc1cccc(OC)c1C(=O)Nc2cc(c(Cl)cc2OC)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H09 compound treatment -0.0013 -0.00131 -0.18 8.0E-4 0.00175 0.26 0.0555 0.178 1054040 Maybridge4_000515 CC(C)C1=NNC(=O)C1(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H10 compound treatment 0.0027 0.0027 0.37 0.0058 0.00671 0.98 0.9518 0.9094 1253333 Maybridge4_000516 Nc1nc2c(nnn2c3ccccc13)C(=O)N4CCOCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H11 compound treatment -0.0033 -0.00331 -0.45 0.0018 0.00275 0.4 -0.0327 -0.0543 1700266 Maybridge4_000517 COc1ccc(CCNC(=S)NCCc2ccccc2)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H12 compound treatment -0.002 -0.002 -0.27 0.004 0.00491 0.72 0.3159 0.4117 3178638 Maybridge4_000518 O/N=C(\C#N)/C(=O)c1ccco1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H13 compound treatment -0.0013 -0.00131 -0.18 0.0038 0.00475 0.69 0.3654 0.5098 1672819 Maybridge4_000519 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H14 compound treatment 0.0017 0.00169 0.23 0.0048 0.00575 0.84 0.7559 0.8678 3178639 Maybridge4_000520 Fc1cc(F)c(NC(=S)N2CCOCC2)c(F)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H15 compound treatment -0.0013 -0.00131 -0.18 0.0018 0.00275 0.4 0.1588 0.3611 1546700 Maybridge4_000521 Cc1c(C)c(C)c(C(=O)c2ccccc2C(=O)NN)c(C)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H16 compound treatment -0.0013 -0.0013 -0.18 0.0048 0.00571 0.83 0.4655 0.5457 3062598 Maybridge4_000522 Fc1cccc(NCc2cccs2)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H17 compound treatment -0.0113 -0.0113 -1.53 0.0108 0.0117 1.71 0.1282 0.0558 3178640 Maybridge4_000523 NC(=O)Nc1ccc(cc1)/C(=C/c2ccc(Cl)c(Cl)c2)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H18 compound treatment -0.0413 -0.0413 -5.59 -0.0252 -0.0243 -3.55 -6.4629 -0.9759 3062599 Maybridge4_000524 CN(C)C(=S)SCC(=O)c1ccc(Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H19 compound treatment 0.0395 0.0395 5.35 0.0308 0.0317 4.63 7.0574 0.9975 1221296 Maybridge4_000525 Cc1cc(C)c2-c3[nH]c(nc3C(C)(C)Cc2c1)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H20 compound treatment 0.0127 0.0127 1.72 0.0128 0.0137 2.0 2.6322 0.9971 1556252 Maybridge4_000526 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NC(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H21 compound treatment -3.0E-4 -3.12E-4 -0.04 -0.0052 -0.00425 -0.62 -0.4687 -0.7535 3062600 Maybridge4_000527 CC1CN/C(=N/S(=O)(=O)c2ccccc2)/N1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H22 compound treatment -0.0033 -0.00331 -0.45 -0.0062 -0.00525 -0.77 -0.8592 -0.9674 1621149 Maybridge4_000528 CC1CC(C)CN(C1)c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H23 mock treatment 0.0027 0.00269 0.36 -0.0042 -0.00325 -0.47 -0.0782 -0.1308 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 H24 positive control -0.0973 -0.0973 -13.17 -0.102 -0.101 -14.77 -19.7582 -0.9984 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I01 compound treatment -0.0183 -0.0183 -2.48 -0.0202 -0.0193 -2.82 -3.7447 -0.9979 3062601 Maybridge4_000529 Cc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)c3CCCc31 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I02 compound treatment 0.0017 0.0017 0.23 0.0018 0.00271 0.4 0.4428 0.9664 3178641 Maybridge4_000530 CCOC(=O)CSc1nnc(S)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I03 compound treatment 0.0257 0.0257 3.48 0.0288 0.0297 4.34 5.5297 0.994 3178642 Maybridge4_000531 Cc1nc(cs1)c2cc(C#N)c(SCCNS(=O)(=O)c3ccc(cc3)C(C)(C)C)nc2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I04 compound treatment -0.0023 -0.0023 -0.31 -0.0012 -2.88E-4 -0.04 -0.2501 -0.7952 1202864 Maybridge4_000532 Cc1ccc(cc1)C(=O)C2C(=O)N(C(=O)N(C2=O)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I05 compound treatment -0.0333 -0.0333 -4.51 -0.0372 -0.0363 -5.3 -6.9369 -0.9967 1219965 Maybridge4_000533 Cc1nn(nc1C(=O)ON2C(=O)C3C4OC(C=C4)C3C2=O)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I06 compound treatment 0.0645 0.0645 8.73 0.0474 0.0483 7.06 11.1655 0.9944 3062602 Maybridge4_000534 COc1ccc(/C=C\2/C(Oc3ccccc3C2=O)c4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I07 compound treatment 0.0097 0.0097 1.31 0.0038 0.00471 0.69 1.4152 0.9546 1277364 Maybridge4_000535 CCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1c2ccc(OC)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I08 compound treatment -0.0053 -0.00531 -0.72 -0.0072 -0.00625 -0.91 -1.154 -0.993 1178381 Maybridge4_000536 Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)NCC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I09 compound treatment 0.0027 0.0027 0.37 0.0148 0.0157 2.3 1.8816 0.8094 1497959 Maybridge4_000537 CC(C)C1CCC(C)CC1NC(=O)c2cccc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I10 compound treatment 0.0037 0.0037 0.5 0.0108 0.0117 1.71 1.5641 0.8772 1039563 Maybridge4_000538 Clc1ccc2oc(cc(=O)c2c1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I11 compound treatment -0.0323 -0.0323 -4.37 -0.0072 -0.00629 -0.92 -3.7417 -0.8374 1035419 Maybridge4_000539 O=C(c1ccccc1)c2ccc(cc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I12 compound treatment -0.0033 -0.0033 -0.45 0.0048 0.00571 0.83 0.2741 0.2895 3178724 Maybridge4_000540 Sc1nn(c2ccc(Cl)cc2)c(=S)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I13 compound treatment -3.0E-4 -3.02E-4 -0.04 -2.0E-4 7.13E-4 0.1 0.0447 0.3996 1060199 Maybridge4_000541 CNC(=O)c1cccc2C(=O)c3ccccc3-c21 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I14 compound treatment -3.0E-4 -3.12E-4 -0.04 -0.0072 -0.00625 -0.91 -0.6753 -0.739 3178725 Maybridge4_000542 NNC(=O)c1cc(n[nH]1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I15 compound treatment -3.0E-4 -3.15E-4 -0.04 0.0038 0.00475 0.69 0.4608 0.6624 1005720 Maybridge4_000543 CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I16 compound treatment -0.0153 -0.0153 -2.07 -0.0082 -0.00729 -1.06 -2.2177 -0.9521 1587057 Maybridge4_000544 COc1ccccc1C2CCN(Cc3cccc4ccccc34)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I17 compound treatment -0.0023 -0.00231 -0.31 0.0018 0.00275 0.4 0.063 0.1237 2075442 Maybridge4_000545 CN1[S+](c2ccccc2C(=O)O)c3cccc4cccc(C1=O)c34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I18 compound treatment -0.0213 -0.0213 -2.88 0.0208 0.0217 3.17 0.2041 0.0476 3178726 Maybridge4_000546 Nc1ccccc1SC(CC(=O)c2ccc(Br)cc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I19 compound treatment -0.0093 -0.0093 -1.26 -0.0062 -0.00529 -0.77 -1.4367 -0.9725 1287387 Maybridge4_000547 OCC(O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I20 compound treatment -0.0013 -0.00131 -0.18 -0.0022 -0.00125 -0.18 -0.2545 -0.9999 1441014 Maybridge4_000548 OC(=O)C1(CCCC2(CCC1)C(=O)O)C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I21 compound treatment -3.0E-4 -3.12E-4 -0.04 -2.0E-4 7.53E-4 0.11 0.0479 0.4064 1343250 Maybridge4_000549 O=C1C(C2c3ccccc3Oc4ccccc24)C(=O)c5ccccc15 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I22 compound treatment -3.0E-4 -3.15E-4 -0.04 -0.0032 -0.00225 -0.33 -0.2624 -0.7923 3062641 Maybridge4_000550 OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@H]1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I23 mock treatment 7.0E-4 6.88E-4 0.09 0.0028 0.00375 0.55 0.4535 0.8155 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 I24 positive control -0.0983 -0.0983 -13.31 -0.102 -0.101 -14.77 -19.854 -0.9986 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J01 compound treatment 7.0E-4 6.98E-4 0.09 -2.0E-4 7.53E-4 0.11 0.1445 0.9971 3062642 Maybridge4_000551 COC(=O)C1CCC(=O)C(C1)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J02 compound treatment 0.0515 0.0515 6.97 0.0448 0.0457 6.68 9.6525 0.9998 1601179 Maybridge4_000552 Oc1ccc2ccccc2c1C3Nc4ccccc4-n5cccc35 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J03 compound treatment -0.0163 -0.0163 -2.21 -0.0102 -0.00929 -1.36 -2.5201 -0.9727 3062643 Maybridge4_000553 Cc1c(C)c(C)c(CN2CCCCC2)c(C)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J04 compound treatment 0.0087 0.0087 1.18 0.0178 0.0187 2.73 2.7659 0.9291 3062644 Maybridge4_000554 CC(=O)Nc1s/c(=N\c2ccc(C)c(C)c2)/n(C(=O)C)c1c3ccc4OCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J05 compound treatment 0.0017 0.0017 0.23 -0.0012 -2.88E-4 -0.04 0.1328 0.5685 1342204 Maybridge4_000555 O=S(=O)(N1CCCCC1)c2ccc(NC(=S)Nc3ccc4OCOc4c3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J06 compound treatment 0.0117 0.0117 1.58 0.0038 0.00471 0.69 1.6067 0.9304 3062645 Maybridge4_000556 Clc1ccc(Cl)c(NC(=S)NC(=N)c2ccccc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J07 compound treatment 0.0207 0.0207 2.8 0.0378 0.0387 5.66 5.9809 0.9475 3178727 Maybridge4_000557 Oc1c(Cl)cc(Cl)cc1/C=N/c2ccc(CC3C(=O)Nc4ccccc34)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J08 compound treatment 0.0047 0.0047 0.64 0.0098 0.0108 1.57 1.5606 0.9208 3178728 Maybridge4_000558 CN1CCC2(C(C1)N=NN2c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N4CCOCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J09 compound treatment 0.0307 0.0307 4.16 0.0318 0.0327 4.78 6.3183 0.9976 3062646 Maybridge4_000559 Cc1cc(C)c(C(=O)Nc2cccc(c2)C(F)(F)F)c3CC(C)(C)C(=O)c31 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J10 compound treatment -0.0093 -0.0093 -1.26 0.0068 0.00771 1.13 -0.0936 -0.0554 1734956 Maybridge4_000560 Nc1nc2c(nnn2c3ccccc13)c4ccc(Br)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J11 compound treatment -0.0283 -0.0283 -3.83 -0.0212 -0.0203 -2.96 -4.8053 -0.992 3178729 Maybridge4_000561 Cc1c(C)c(C)c(C(O)c2ccccc2)c(C)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J12 compound treatment 0.0117 0.0117 1.58 0.0128 0.0137 2.0 2.5365 0.9932 3178730 Maybridge4_000562 COc1ccc(cc1)c2c(C#N)nnn2c3cc(cc(c3)C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J13 compound treatment 7.0E-4 6.88E-4 0.09 -2.0E-4 7.53E-4 0.11 0.1436 0.9966 1646858 Maybridge4_000563 CCN1C(C(CCC1=O)C(=O)O)c2ccc(OC)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J14 compound treatment 0.0017 0.0017 0.23 0.0098 0.0107 1.57 1.2693 0.8023 1299644 Maybridge4_000564 Fc1cccc(NCCc2ccccn2)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J15 compound treatment -0.0233 -0.0233 -3.15 -2.0E-4 7.13E-4 0.1 -2.157 -0.6834 3062647 Maybridge4_000565 CCOC(=S)SCc1c(C)c(C)c(C)c(C)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J16 compound treatment -0.0023 -0.00231 -0.31 0.0078 0.00875 1.28 0.6829 0.5187 1536926 Maybridge4_000566 O=C(CC#N)NCc1cccs1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J17 compound treatment -0.0173 -0.0173 -2.34 -0.0112 -0.0103 -1.5 -2.7191 -0.977 3178731 Maybridge4_000567 Cc1onc(c1NC(=O)Nc2cccc(c2)C(F)(F)F)c3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J18 compound treatment -0.0173 -0.0173 -2.34 -0.0012 -2.88E-4 -0.04 -1.686 -0.7197 1727398 Maybridge4_000568 CCc1cccc(C(C)C)c1NS(=O)(=O)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J19 compound treatment 0.0027 0.0027 0.37 0.0068 0.00775 1.13 1.0592 0.89 3062649 Maybridge4_000569 Nn1c(nc2ccccc2c1=O)C(=O)NCc3cccnc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J20 compound treatment -0.0173 -0.0173 -2.34 -0.0132 -0.0123 -1.8 -2.9257 -0.9914 3178732 Maybridge4_000570 CC1CCCCN1CCCNC(=O)Nc2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J21 compound treatment -0.0093 -0.0093 -1.26 -0.0032 -0.00229 -0.33 -1.1268 -0.8648 3062650 Maybridge4_000571 Clc1ccc(SCc2ccc(C#N)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J22 compound treatment 0.0017 0.0017 0.23 0.0058 0.00671 0.98 0.856 0.8498 3178733 Maybridge4_000572 CC1CN(CC(C)O1)c2ccc(NC(=O)c3ccco3)cc2C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J23 mock treatment 0.0017 0.00169 0.23 0.0098 0.0108 1.57 1.2725 0.8015 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 J24 positive control -0.0973 -0.0973 -13.17 -0.0976 -0.0967 -14.13 -19.3036 -0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K01 compound treatment -0.0033 -0.00331 -0.45 -0.0052 -0.00429 -0.63 -0.76 -0.9866 1258100 Maybridge4_000573 OC(=O)C1CC1C(=O)Nc2ccc(Oc3ccc(Cl)cc3C4CCCCC4)nc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K02 compound treatment 0.0027 0.0027 0.37 -0.0022 -0.00129 -0.19 0.1252 0.3048 3062651 Maybridge4_000574 CCOC(=O)CCSc1nnc(S)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K03 compound treatment -0.0323 -0.0323 -4.37 -0.0402 -0.0393 -5.74 -7.1512 -0.991 1465836 Maybridge4_000575 Fc1ccc(COc2ccc(cc2)C(=O)CSc3ccccn3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K04 compound treatment 0.0027 0.00269 0.36 0.0198 0.0207 3.03 2.3972 0.7865 1182542 Maybridge4_000576 CC1(CC2(C)CC3(C)C1)CC(C2)(C3)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K05 compound treatment 0.0017 0.00169 0.23 -0.0052 -0.00425 -0.62 -0.2773 -0.4192 3178734 Maybridge4_000577 OC1CCCCCCCCCCC1CCC#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K06 compound treatment -0.0023 -0.00231 -0.31 -0.0042 -0.00325 -0.47 -0.5568 -0.9796 3062652 Maybridge4_000578 CC(C)CCNC(=O)Oc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K07 compound treatment 0.0027 0.0027 0.37 -0.0052 -0.00429 -0.63 -0.1847 -0.2547 3178735 Maybridge4_000579 COc1ccc(OC)c2c(=O)cc(oc12)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K08 compound treatment -3.0E-4 -3.12E-4 -0.04 0.0058 0.00675 0.99 0.6678 0.6762 1674875 Maybridge4_000580 COc1ccccc1C2CCN(CC2)C(=O)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K09 compound treatment -0.0153 -0.0153 -2.07 -0.0052 -0.00429 -0.63 -1.9078 -0.8815 3178736 Maybridge4_000581 CC1(C)C2CCC1(C)C(C2)NC(=O)c3cccc(c3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K10 compound treatment 0.0107 0.0107 1.45 0.0198 0.0207 3.03 3.164 0.9431 1672849 Maybridge4_000582 Cc1onc(c1C(=O)N2CC(C2)Oc3ccc(Cl)cc3)c4c(F)cccc4Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K11 compound treatment 0.0027 0.00269 0.36 0.0078 0.00871 1.27 1.1574 0.8742 3062653 Maybridge4_000583 Cc1cc(n[nH]c1=O)c2ccccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K12 compound treatment 7.0E-4 6.88E-4 0.09 0.0038 0.00475 0.69 0.5569 0.7948 3062654 Maybridge4_000584 Sc1nc(c2ccccc2)n(n1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K13 compound treatment 0.0117 0.0117 1.58 0.0118 0.0127 1.86 2.4332 0.9968 1267527 Maybridge4_000585 CC(C)CCNC(=O)c1cccc2C(=O)c3ccccc3-c21 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K14 compound treatment 0.0017 0.00169 0.23 0.0078 0.00875 1.28 1.0658 0.8205 3062655 Maybridge4_000586 O=C1C(CCCC1c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K15 compound treatment 7.0E-4 6.85E-4 0.09 8.0E-4 0.00175 0.26 0.2466 0.9056 3178737 Maybridge4_000587 Cc1c(cnc2ccccc12)c3nnnn3c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K16 compound treatment -0.0083 -0.00831 -1.13 -0.0012 -2.48E-4 -0.04 -0.8213 -0.7295 1175626 Maybridge4_000588 Cc1ccc(cc1)C(=O)OC2CN3CCC2CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K17 compound treatment 7.0E-4 6.98E-4 0.09 -2.0E-4 7.53E-4 0.11 0.1445 0.9971 3178738 Maybridge4_000589 CN1[S+](c2ccccc2C1=O)c3cccc4cccc(C(=O)O)c34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K18 compound treatment -0.0203 -0.0203 -2.75 -0.0082 -0.00729 -1.06 -2.6963 -0.9148 3178739 Maybridge4_000590 CC1(C)C2CCC1(C)c3nn(c(c23)C(F)(F)F)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K19 compound treatment 0.0037 0.0037 0.5 0.0138 0.0147 2.15 1.874 0.8491 1361703 Maybridge4_000591 CCOC(Cn1c2ccccc2c3ccccc13)OCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K20 compound treatment 7.0E-4 6.88E-4 0.09 -2.0E-4 7.53E-4 0.11 0.1436 0.9966 1031191 Maybridge4_000592 OC(=O)C1C(C2CCC1C2)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K21 compound treatment 0.0127 0.0127 1.72 0.0108 0.0117 1.71 2.4256 1.0 1224135 Maybridge4_000593 Cn1c(nc2ccccc12)C(C#N)C(=O)c3ccccc3I 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K22 compound treatment 0.0057 0.00569 0.77 0.0088 0.00975 1.42 1.5521 0.9583 1062658 Maybridge4_000594 CCOC(=O)C1C(C2c3ccccc3C1c4ccccc24)C(=O)OCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K23 mock treatment -0.0013 -0.00131 -0.18 0.0068 0.00775 1.13 0.6754 0.589 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 K24 positive control -0.0978 -0.0978 -13.24 -0.0942 -0.0933 -13.63 -19.0002 -0.9999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L01 compound treatment -0.0203 -0.0203 -2.75 -0.0222 -0.0213 -3.11 -4.1428 -0.9981 3062656 Maybridge4_000595 CCCCN(C(C)C)S(=O)(=O)c1ccc(C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L02 compound treatment -0.0173 -0.0173 -2.34 -0.0192 -0.0183 -2.67 -3.5456 -0.9978 3178740 Maybridge4_000596 FC(F)(F)c1cccc(c1)/C(=C/C=C/c2ccccc2)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L03 compound treatment -0.0023 -0.00231 -0.31 -0.0062 -0.00525 -0.77 -0.7635 -0.9219 3062657 Maybridge4_000597 O=C1NC(=O)C(=CC2CCC=CC2)C(=O)N1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L04 compound treatment -0.0033 -0.00331 -0.45 -0.0092 -0.00825 -1.21 -1.1692 -0.9093 1174872 Maybridge4_000598 Fc1cccc(F)c1C(=O)Nc2cccc(NC(=O)c3c(F)cccc3F)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L05 compound treatment -3.0E-4 -3.02E-4 -0.04 -0.0052 -0.00429 -0.63 -0.4719 -0.7517 3178741 Maybridge4_000599 COc1ccc(CC/N=C/c2ccc3OCOc3c2)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L06 compound treatment -0.0053 -0.00531 -0.72 -0.0052 -0.00429 -0.63 -0.9515 -0.9976 3062658 Maybridge4_000600 FC(F)(F)c1cc(C#CCN2CCCCC2)cc(c1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L07 compound treatment -0.0023 -0.00231 -0.31 -0.0062 -0.00525 -0.77 -0.7635 -0.9219 3178820 Maybridge4_000601 CC(C)NC(=S)N1CCCN2C1c3ccccc3C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L08 compound treatment -0.0023 -0.00231 -0.31 0.0068 0.00775 1.13 0.5796 0.4932 3062659 Maybridge4_000602 FC(F)(F)c1cccc(c1C(=O)OCC(=O)c2ccc(Cl)cc2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L09 compound treatment -0.0033 -0.00331 -0.45 0.0018 0.00275 0.4 -0.0327 -0.0543 1236762 Maybridge4_000603 S=C(Nc1ccccc1)Nc2ccccc2n3cccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L10 compound treatment -0.0033 -0.00331 -0.45 0.0048 0.00575 0.84 0.2773 0.2911 3062660 Maybridge4_000604 COc1ccc(OC)c(c1)S(=O)(=O)c2ccc(Br)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L11 compound treatment -3.0E-4 -3.12E-4 -0.04 0.0068 0.00771 1.13 0.7669 0.6801 1138158 Maybridge4_000605 COc1ccc(OCCC(=O)NN)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L12 compound treatment -0.0013 -0.00131 -0.18 -2.0E-4 7.53E-4 0.11 -0.0479 -0.2291 3062661 Maybridge4_000606 CN(C)C(=O)c1c(C)onc1c2c(Cl)cccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L13 compound treatment 0.0197 0.0197 2.67 0.0448 0.0457 6.68 6.6084 0.9189 3178821 Maybridge4_000607 OC(Cc1ccccc1)(c2ccccc2)c3ccccc3/N=C/c4ccc5OCOc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L14 compound treatment -0.0133 -0.0133 -1.8 -0.0082 -0.00729 -1.06 -2.0263 -0.9686 3178822 Maybridge4_000608 Fc1cccc(N(Cc2cccnc2)C(=S)Nc3ccc(Cl)c(Cl)c3)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L15 compound treatment -0.0023 -0.00231 -0.31 0.0018 0.00275 0.4 0.063 0.1237 3062708 Maybridge4_000609 Cc1c(C)c(C)c(CSc2ccccn2)c(C)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L16 compound treatment -0.0033 -0.00331 -0.45 -0.0022 -0.00125 -0.18 -0.4459 -0.9213 3062709 Maybridge4_000610 CC(C)NC(=O)NCc1c(F)cccc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L17 compound treatment 7.0E-4 6.98E-4 0.09 -0.0052 -0.00425 -0.62 -0.372 -0.5926 3062710 Maybridge4_000611 Cc1c(C)c(C)c(C(=O)/C=N/N)c(C)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L18 compound treatment 0.0137 0.0137 1.85 0.0208 0.0217 3.17 3.5545 0.9673 3062711 Maybridge4_000612 CCc1cccc(C(C)C)c1NC(=O)Nc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L19 compound treatment -0.0043 -0.00431 -0.58 -2.0E-4 7.53E-4 0.11 -0.335 -0.564 3062712 Maybridge4_000613 COc1ccc(NC(=S)NCCCC2C=NN=C2O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L20 compound treatment -0.0013 -0.0013 -0.18 0.0028 0.00371 0.54 0.2589 0.4539 3062713 Maybridge4_000614 CC(C)(C)C1=C(C#N)C(C(=C(NC(=O)NC(=O)c2c(F)cccc2Cl)O1)C#N)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L21 compound treatment -3.0E-4 -3.12E-4 -0.04 -0.0082 -0.00725 -1.06 -0.7787 -0.7347 1309274 Maybridge4_000615 Cc1cc(C)c(C(=O)Nc2ccc(C)c(C)c2)c(CC(C)(C)C(=O)O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L22 compound treatment -3.0E-4 -3.12E-4 -0.04 -0.0072 -0.00625 -0.91 -0.6753 -0.739 3178823 Maybridge4_000616 OCC(CO)(CO)NC(=S)Nc1cc(Cl)cc(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L23 mock treatment -0.0013 -0.00131 -0.18 0.0028 0.00375 0.55 0.2621 0.4548 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 L24 positive control -0.0963 -0.0963 -13.04 -0.0972 -0.0963 -14.07 -19.1666 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M01 compound treatment -0.0013 -0.00131 -0.18 -0.0042 -0.00325 -0.47 -0.4611 -0.9101 1443995 Maybridge4_000617 CCCc1ccc(Oc2ccc(NC(=O)C3CC3C(=O)O)cn2)c(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M02 compound treatment 7.0E-4 6.98E-4 0.09 -0.0022 -0.00129 -0.19 -0.0662 -0.3145 2105374 Maybridge4_000618 Oc1ccc(cc1)C(C#N)N2CCN(CC2)C(C#N)c3ccc(O)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M03 compound treatment 0.0277 0.0277 3.75 0.0178 0.0187 2.73 4.5847 0.988 1235908 Maybridge4_000619 Cc1nc(cs1)c2cc(C#N)c(SCCC(=O)OC(C)(C)C)nc2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M04 compound treatment -3.0E-4 -3.12E-4 -0.04 -0.0042 -0.00325 -0.47 -0.3654 -0.767 1332220 Maybridge4_000620 COc1ccc(cc1)C(=O)NC2(CC3CC4CC(C3)C2)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M05 compound treatment -0.0023 -0.00231 -0.31 -0.0032 -0.00225 -0.33 -0.4535 -0.9997 3178824 Maybridge4_000621 CN1C2CCC1CC(C2)NC(=O)Cc3ccccc3F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M06 compound treatment 0.0027 0.00269 0.36 -0.0032 -0.00225 -0.33 0.0251 0.0512 3062715 Maybridge4_000622 CCNC(=O)Oc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M07 compound treatment 0.005 0.005 0.68 0.004 0.00491 0.72 0.986 0.9996 3062716 Maybridge4_000623 CN(C)/C=C/C(=O)c1c(O)cc(C)oc1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M08 compound treatment 0.0027 0.00269 0.36 0.0048 0.00575 0.84 0.8516 0.9298 1250275 Maybridge4_000624 COc1ccccc1C2CCN(CC2)C(=O)C3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M09 compound treatment -0.0193 -0.0193 -2.61 -0.0072 -0.00629 -0.92 -2.4973 -0.9016 1731106 Maybridge4_000625 COc1ccc(Br)cc1COC(=O)C2c3ccccc3Oc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M10 compound treatment -0.0153 -0.0153 -2.07 -0.0062 -0.00529 -0.77 -2.0111 -0.9096 1917572 Maybridge4_000626 CCOc1ccc2[nH]c(SCc3c(F)c(F)c(F)c(F)c3F)nc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M11 compound treatment -0.0033 -0.00331 -0.45 0.0018 0.00275 0.4 -0.0327 -0.0543 1003070 Maybridge4_000627 Cc1ccc(cc1)S(=O)(=O)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M12 compound treatment -0.134 -0.134 -18.14 -0.137 -0.136 -19.88 -26.8874 -0.999 3062717 Maybridge4_000628 CSc1nc2c(=S)[nH]c(=S)[nH]c2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M13 compound treatment -0.0023 -0.00231 -0.31 8.0E-4 0.00175 0.26 -0.0403 -0.0996 3062718 Maybridge4_000629 O/N=C(/C(=N/O)/c1ccccc1)\c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M14 compound treatment 0.0017 0.00169 0.23 0.0068 0.00775 1.13 0.9625 0.833 1781230 Maybridge4_000630 CCOC(=O)CNc1n[nH]c(=O)[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M15 compound treatment 7.0E-4 6.88E-4 0.09 0.0048 0.00575 0.84 0.6602 0.7807 3062719 Maybridge4_000631 Cc1cc(C)nc(S/C=C/C(=O)c2ccc(Cl)cc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M16 compound treatment -0.0043 -0.0043 -0.58 -0.0012 -2.48E-4 -0.04 -0.4374 -0.7496 1718236 Maybridge4_000632 Cn1c(=O)cc(N2CCOCC2)c3c(=O)n(c4ccccc4)c(=O)n(c5ccccc5)c13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M17 compound treatment 0.0017 0.00169 0.23 -2.0E-4 7.5E-4 0.11 0.2391 0.9434 3178825 Maybridge4_000633 CC(=O)NC1=NN(C(N1C(=O)C)c2cccc3ccccc23)C(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M18 compound treatment -0.0023 -0.00231 -0.31 0.0038 0.00475 0.69 0.2697 0.3541 1286292 Maybridge4_000634 O=C(NC(C(=O)c1ccccc1)n2cnccc2=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M19 compound treatment -0.0293 -0.0293 -3.97 -0.0182 -0.0173 -2.53 -4.591 -0.9762 1171458 Maybridge4_000635 OC(COCc1ccccc1)Cn2c3ccccc3c4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M20 compound treatment -3.0E-4 -3.12E-4 -0.04 -0.0012 -2.48E-4 -0.04 -0.0554 -0.997 3062720 Maybridge4_000636 C/S(=N\S(=O)(=O)c1ccc(C)cc1)/c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M21 compound treatment -0.0428 -0.0428 -5.79 -0.0516 -0.0507 -7.41 -9.3341 -0.9926 1311339 Maybridge4_000637 O=C(C(C#N)c1nc2ccccc2[nH]1)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M22 compound treatment 0.0017 0.00169 0.23 -0.0022 -0.00125 -0.18 0.0327 0.1118 1645478 Maybridge4_000638 COC(=O)C1C([C@H]2c3ccccc3[C@@H]1c4ccccc24)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M23 mock treatment -3.0E-4 -3.15E-4 -0.04 -0.0012 -2.48E-4 -0.04 -0.0557 -0.9966 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 M24 positive control -0.0993 -0.0993 -13.44 -0.0992 -0.0983 -14.36 -19.6604 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N01 compound treatment -3.0E-4 -3.12E-4 -0.04 -0.0092 -0.00825 -1.21 -0.882 -0.7315 1273203 Maybridge4_000639 CN(C)CC1(CC(=O)O)CCCCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N02 compound treatment -0.0033 -0.00331 -0.45 -0.0072 -0.00625 -0.91 -0.9625 -0.9464 3178826 Maybridge4_000640 NN/C(=N/S(=O)(=O)c1ccccc1)/N2CCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N03 compound treatment -0.0113 -0.0113 -1.53 -0.0122 -0.0113 -1.65 -2.2481 -0.9993 3062722 Maybridge4_000641 O=C1NC(=O)C(=C/C=C/c2ccccc2)C(=O)N1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N04 compound treatment -0.0053 -0.00531 -0.72 -0.0062 -0.00525 -0.77 -1.0507 -0.9995 1678177 Maybridge4_000642 COc1cccc(OC)c1C(=O)Nc2ccccc2NC(=O)c3c(OC)cccc3OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N05 compound treatment -0.0023 -0.00231 -0.31 -0.0052 -0.00425 -0.62 -0.6602 -0.9498 1073885 Maybridge4_000643 CCOc1ccc(CCC(=O)O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N06 compound treatment -0.0033 -0.00331 -0.45 -0.0082 -0.00725 -1.06 -1.0658 -0.9269 3178827 Maybridge4_000644 CS/C(=N\S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N07 compound treatment -0.0033 -0.00331 -0.45 -0.0072 -0.00625 -0.91 -0.9625 -0.9464 3062723 Maybridge4_000645 Oc1noc(O)c1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N08 compound treatment -0.0023 -0.00231 -0.31 -0.0072 -0.00625 -0.91 -0.8668 -0.8982 3062724 Maybridge4_000646 NC(=S)NC1CC2CC1C=C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N09 compound treatment -0.0113 -0.0113 -1.53 -0.0122 -0.0113 -1.65 -2.2481 -0.9993 3178828 Maybridge4_000647 CCNc1cc(N)[n+](CC)c2[nH]nc(N)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N10 compound treatment 0.0017 0.00169 0.23 -0.0042 -0.00325 -0.47 -0.1739 -0.3303 1512370 Maybridge4_000648 COc1ccc(cc1CN2CCOCC2)c3cc(c4ccccc4)c(nn3)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N11 compound treatment -0.0023 -0.00231 -0.31 -0.0032 -0.00225 -0.33 -0.4535 -0.9997 1288584 Maybridge4_000649 S=C(NC1CC2CC1C=C2)N(CCC#N)Cc3cccnc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N12 compound treatment -0.0013 -0.00131 -0.18 -0.0022 -0.00125 -0.18 -0.2545 -0.9999 3178829 Maybridge4_000650 CC(=O)NCc1c(F)cccc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N13 compound treatment -0.0013 -0.0013 -0.18 -0.0082 -0.00729 -1.06 -0.8776 -0.8131 1566685 Maybridge4_000651 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(SC)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N14 compound treatment -0.0173 -0.0173 -2.34 -0.0132 -0.0123 -1.8 -2.9257 -0.9914 3062725 Maybridge4_000652 Fc1cccc(Cl)c1CSc2ccccc2C3=NCCCN3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N15 compound treatment 0.0017 0.00169 0.23 -0.0032 -0.00225 -0.33 -0.0706 -0.1765 3178830 Maybridge4_000653 Cc1c(C)c(C)c(CSC2=NCCS2)c(C)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N16 compound treatment -0.0053 -0.00531 -0.72 -0.0052 -0.00425 -0.62 -0.9473 -0.9973 3062726 Maybridge4_000654 Clc1cc(C[n+]2ccccc2)c3OCOCc3c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N17 compound treatment -0.0033 -0.00331 -0.45 -0.0022 -0.00125 -0.18 -0.4459 -0.9213 3062727 Maybridge4_000655 Cn1c(S)nnc1CC#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N18 compound treatment -0.0033 -0.00331 -0.45 -2.0E-4 7.53E-4 0.11 -0.2393 -0.5184 3178831 Maybridge4_000656 CC1CC(C)CN(C1)S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N19 compound treatment -0.0393 -0.0393 -5.32 -0.0332 -0.0323 -4.72 -7.098 -0.9982 3178832 Maybridge4_000657 N#Cc1cccc(CSc2nnc(SCc3cccc(C#N)c3)s2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N20 compound treatment 0.0077 0.0077 1.04 0.0078 0.00871 1.27 1.637 0.9951 3062728 Maybridge4_000658 CC1(C)ON(C(=N1)NS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N21 compound treatment -0.0023 -0.00231 -0.31 -0.0042 -0.00325 -0.47 -0.5568 -0.9796 3178833 Maybridge4_000659 CC1N=C(SCC#N)N2C(C)N=C(SCC#N)N12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N22 compound treatment -0.0013 -0.00131 -0.18 -0.0062 -0.00525 -0.77 -0.6678 -0.8485 1490971 Maybridge4_000660 Nc1ccccc1C(=O)NCc2c(F)cccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N23 mock treatment -0.0013 -0.00131 -0.18 -0.0042 -0.00325 -0.47 -0.4611 -0.9101 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 N24 positive control -0.0983 -0.0983 -13.31 -0.106 -0.105 -15.35 -20.2672 -0.9975 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O01 compound treatment -0.0083 -0.00831 -1.13 -0.0132 -0.0123 -1.8 -2.0652 -0.9747 3178834 Maybridge4_000661 COc1ccccc1C2OC(=O)C[C@H]2C(=O)Oc3cccc(c3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O02 compound treatment -0.0113 -0.0113 -1.53 -0.0152 -0.0143 -2.09 -2.558 -0.9883 3178835 Maybridge4_000662 FC(F)(F)c1cc(NC(=S)NCCN2CCNC2=O)cc(c1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O03 compound treatment 0.0067 0.0067 0.91 0.0028 0.00371 0.54 1.0247 0.9698 1251917 Maybridge4_000663 Cc1ccc(OC(C)(C)C(=O)Nc2ccc(Oc3ccc(F)cc3F)nc2)c4CCCc41 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O04 compound treatment -0.0253 -0.0253 -3.43 -0.0252 -0.0243 -3.55 -4.9313 -0.9998 3178836 Maybridge4_000664 Cc1ccccc1NC2=NCC(C)(C)S2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O05 compound treatment -0.0013 -0.00131 -0.18 8.0E-4 0.00175 0.26 0.0553 0.1774 1342095 Maybridge4_000665 NC(=O)C1c2ccccc2Oc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O06 compound treatment -0.0033 -0.00331 -0.45 -0.0012 -2.48E-4 -0.04 -0.3426 -0.7617 3178916 Maybridge4_000666 CC(C)(C)NC(=O)Oc1ccc(Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O07 compound treatment -0.0023 -0.0023 -0.31 -0.0122 -0.0113 -1.65 -1.3865 -0.8261 1101019 Maybridge4_000667 CC(C)(C)c1cc(c2oc(cc(=O)c2c1)C(=O)O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O08 compound treatment -0.0043 -0.00431 -0.58 -0.0062 -0.00525 -0.77 -0.9549 -0.9909 1485865 Maybridge4_000668 Clc1ccc(OC2CN(C2)C(=O)NCC=C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O09 compound treatment -0.0123 -0.0123 -1.67 -0.0172 -0.0163 -2.38 -2.8604 -0.9848 3178917 Maybridge4_000669 O=C(Oc1ccc2ccccc2c1)C3c4ccccc4Oc5ccccc35 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O10 compound treatment -0.0113 -0.0113 -1.53 -0.0102 -0.00929 -1.36 -2.0414 -0.9982 1074403 Maybridge4_000670 C1CCC(CC1)Nc2ccccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O11 compound treatment -0.0053 -0.00531 -0.72 -0.0072 -0.00625 -0.91 -1.154 -0.993 1171317 Maybridge4_000671 COc1cc(OC)cc(c1)C(C)(C)OC(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O12 compound treatment -0.0103 -0.0103 -1.39 -0.0112 -0.0103 -1.5 -2.049 -0.9993 1302360 Maybridge4_000672 OC(=O)Cc1cncc(Br)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O13 compound treatment -0.0073 -0.0073 -0.99 -0.0132 -0.0123 -1.8 -1.9685 -0.9605 3063089 Maybridge4_000673 C/C(=N\O)/c1c(O)c2ccccc2n(C)c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O14 compound treatment -0.0043 -0.00431 -0.58 -0.0082 -0.00725 -1.06 -1.1616 -0.9606 1915396 Maybridge4_000674 CC1(C)OC2C(CO)OC(C2O1)n3cnc4c(=O)[nH]cnc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O15 compound treatment -0.0283 -0.0283 -3.83 -0.0162 -0.0153 -2.23 -4.2887 -0.967 1665055 Maybridge4_000675 CC(=O)OCc1ccccc1Sc2ccccc2C(=O)NCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O16 compound treatment -0.0063 -0.0063 -0.85 -0.0092 -0.00829 -1.21 -1.4595 -0.9853 3063091 Maybridge4_000676 CN1C(=O)/C(=C\NCc2ccccc2)/C(=O)c3c1n(C)c(=O)n(C)c3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O17 compound treatment -0.0053 -0.00531 -0.72 -0.0102 -0.00929 -1.36 -1.4681 -0.9559 3178918 Maybridge4_000677 COC(=O)c1cc(=O)nc2O[C@@H]3C(O)[C@@H](CO)OC3n21 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O18 compound treatment -0.0073 -0.00731 -0.99 -0.0062 -0.00525 -0.77 -1.2421 -0.992 1458724 Maybridge4_000678 OC(=O)CCC1(CC2CC3CC(O)(C2)C1)C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O19 compound treatment -0.0343 -0.0343 -4.64 -0.0122 -0.0113 -1.65 -4.4498 -0.903 3178919 Maybridge4_000679 CCn1c2ccc(Cl)cc2c3cc(Cl)ccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O20 compound treatment -0.0073 -0.00731 -0.99 -0.0042 -0.00325 -0.47 -1.0355 -0.9433 1547077 Maybridge4_000680 Cc1ccc(cc1)S(=O)(=O)N=S(Cc2ccccc2)Cc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O21 compound treatment -0.0043 -0.00431 -0.58 -0.0052 -0.00425 -0.62 -0.8516 -0.9995 3063093 Maybridge4_000681 CC(C)(C)c1ccc(=O)[nH]n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O22 compound treatment -0.0073 -0.00731 -0.99 -0.0132 -0.0123 -1.8 -1.9694 -0.9606 3178920 Maybridge4_000682 Brc1ccc(NC(=O)N2NC(=O)[C@H]([C@@H]2c3ccccc3)c4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O23 mock treatment -0.0073 -0.00731 -0.99 -0.0062 -0.00525 -0.77 -1.2421 -0.992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 O24 positive control -0.0993 -0.0993 -13.44 -0.108 -0.107 -15.65 -20.5696 -0.9971 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P01 compound treatment -0.0063 -0.0063 -0.85 -0.0092 -0.00829 -1.21 -1.4595 -0.9853 3063094 Maybridge4_000683 COC(=O)/C=C/c1cn(C2OCC(CO)C2O)c(=O)[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P02 compound treatment -0.0053 -0.00531 -0.72 -0.0102 -0.00929 -1.36 -1.4681 -0.9559 3178921 Maybridge4_000684 NNC(=O)CS(=O)Cc1cccc(c1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P03 compound treatment -0.0103 -0.0103 -1.39 -0.0132 -0.0123 -1.8 -2.2557 -0.9922 3063095 Maybridge4_000685 O=C1NC(=O)C(=Cc2cccc3ccccc23)C(=O)N1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P04 compound treatment 0.0167 0.0167 2.26 0.0168 0.0177 2.59 3.4284 0.9977 3178922 Maybridge4_000686 O/N=C/c1ccc(o1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P05 compound treatment -0.0253 -0.0253 -3.43 -0.0242 -0.0233 -3.4 -4.828 -1.0 1352669 Maybridge4_000687 COc1cccc(NC(=S)NC(Cc2ccccc2)c3ccccc3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P06 compound treatment -0.0053 -0.0053 -0.72 -0.0132 -0.0123 -1.8 -1.777 -0.9191 1145524 Maybridge4_000688 Clc1ccc(Cl)c(NC(=S)Nc2ccc(nc2)N3CCOCC3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P07 compound treatment -0.0193 -0.0193 -2.61 -0.0222 -0.0213 -3.11 -4.047 -0.9962 1152510 Maybridge4_000689 COc1ccc(CSC2=C(C#N)C(=O)NC3(CCCCC3)S2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P08 compound treatment -0.0133 -0.0133 -1.8 -0.0182 -0.0173 -2.53 -3.0594 -0.9862 3063149 Maybridge4_000690 Clc1ccccc1NC(=O)CC2SC(=NC2=O)NC3CC4CC3C=C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P09 compound treatment -0.0293 -0.0293 -3.97 -0.0282 -0.0273 -3.99 -5.6242 -1.0 3178923 Maybridge4_000691 CCNc1cc(N)[n+](CC)c2[nH]nc(/N=C/c3cc(Cl)cc(Cl)c3O)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P10 compound treatment -0.0083 -0.00831 -1.13 -0.0092 -0.00825 -1.21 -1.6478 -0.9994 3063150 Maybridge4_000692 N/C(=N\O)/CN1CCCCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P11 compound treatment -0.0093 -0.00931 -1.26 -0.0102 -0.00929 -1.36 -1.851 -0.9993 1138088 Maybridge4_000693 S=C(NC1CC2CC1C=C2)N(CCC#N)CC3CCCO3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P12 compound treatment -0.0183 -0.0183 -2.48 -0.0182 -0.0173 -2.53 -3.5381 -1.0 3063152 Maybridge4_000694 Fc1cccc(Cl)c1CSC2=NCCN2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P13 compound treatment -0.0083 -0.00831 -1.13 -0.0102 -0.00929 -1.36 -1.7552 -0.9957 1637772 Maybridge4_000695 Cc1onc(c1C(=O)N2CCCN3C2c4ccccc4C3=O)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P14 compound treatment -0.0063 -0.00631 -0.85 -0.0082 -0.00725 -1.06 -1.353 -0.9943 3063153 Maybridge4_000696 Nn1c(nc2ccccc2c1=O)C(=O)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P15 compound treatment -0.0013 -0.00131 -0.18 -0.0062 -0.00525 -0.77 -0.6678 -0.8485 1322891 Maybridge4_000697 CCOC(=O)CCc1ccc(OCc2c(C)c(C)c(C)c(C)c2C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P16 compound treatment -0.0073 -0.00731 -0.99 -0.0102 -0.00929 -1.36 -1.6595 -0.988 3063154 Maybridge4_000698 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NCCCN2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P17 compound treatment -0.0153 -0.0153 -2.07 -0.0212 -0.0203 -2.96 -3.5608 -0.9846 1180785 Maybridge4_000699 Cc1c(C)c(C)c(C(=O)CCc2cccc(NC(=O)C3CCC3)c2)c(C)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P18 compound treatment 7.0E-4 6.88E-4 0.09 -0.0092 -0.00825 -1.21 -0.7863 -0.6505 3063155 Maybridge4_000700 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NC(=N)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P19 compound treatment -0.0073 -0.00731 -0.99 -0.0112 -0.0103 -1.5 -1.7628 -0.9795 3178924 Maybridge4_000701 N/C(=N\O)/Cc1nc(cs1)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P20 compound treatment -0.0093 -0.0093 -1.26 -0.0062 -0.00529 -0.77 -1.4367 -0.9725 3063157 Maybridge4_000702 Cc1nnsc1C(=O)NC(=O)Nc2cc(Cl)cc(Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P21 compound treatment -0.0053 -0.00531 -0.72 -0.0082 -0.00725 -1.06 -1.2573 -0.9822 3178925 Maybridge4_000703 CC1(C)NN(C(=N1)S)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P22 compound treatment -0.0053 -0.00531 -0.72 -0.0102 -0.00929 -1.36 -1.4681 -0.9559 3063158 Maybridge4_000704 CSc1nc(nc(SC)c1Cl)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P23 mock treatment -0.0063 -0.00631 -0.85 -0.0122 -0.0113 -1.65 -1.7704 -0.9531 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2050 P24 positive control -0.0993 -0.0993 -13.44 -0.103 -0.102 -14.92 -20.053 -0.9987 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A01 compound treatment 0.0081 0.00806 1.09 0.0081 0.00806 1.18 1.605 0.9993 1118682 Maybridge4_001057 Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)no1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A02 compound treatment -0.013 -0.013 -1.76 -0.012 -0.012 -1.75 -2.4845 -1.0 1260001 Maybridge4_001058 O=C(CC1(CC2CC3CC(C2)C1)C3)NC4CCN(Cc5ccccc5)CC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A03 compound treatment 0.0061 0.00606 0.82 0.0041 0.00406 0.59 1.0003 0.9874 3063469 Maybridge4_001059 Cn1ncc(C(=O)Sc2ccc(Cl)cc2)c1n3cccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A04 compound treatment 0.017 0.017 2.3 0.015 0.015 2.19 3.1768 0.9997 3179581 Maybridge4_001060 Oc1cc(nc(SCC(=O)c2ccc(Cl)s2)n1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A05 compound treatment -0.003 -0.003 -0.41 -0.001 -0.00101 -0.15 -0.3908 -0.9056 3063470 Maybridge4_001061 FC(F)(F)c1ccnc(Sc2ccccc2NC(=O)Nc3ccccc3)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A06 compound treatment 0.0471 0.0471 6.38 0.047 0.047 6.87 9.3642 0.9993 3179582 Maybridge4_001062 CC(C)(C)c1cc(C(=O)N2CCN(CC2)c3ccc(cn3)C(F)(F)F)n(Cc4ccc(F)cc4)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A07 compound treatment 0.0261 0.0261 3.53 0.014 0.014 2.04 3.9445 0.9662 3063471 Maybridge4_001063 CN(/N=C/c1ncc(cc1Cl)C(F)(F)F)C(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A08 compound treatment 0.0031 0.00306 0.41 1.0E-4 6.44E-5 0.01 0.2998 0.723 3179583 Maybridge4_001064 COC(=O)c1ccc(n1C)S(=O)(=O)NCCNc2cccc(n2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A09 compound treatment 0.0081 0.00806 1.09 0.0081 0.00806 1.18 1.605 0.9993 3063472 Maybridge4_001065 Cc1cccc(c1)n2c(CC#N)n[nH]c2=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A10 compound treatment -0.0059 -0.00589 -0.8 0.0 -5.56E-6 0.0 -0.5641 -0.7078 1646442 Maybridge4_001066 Cc1ccc2N(CC(=O)N(C3CCCCC3)c4ccccc4)CCCc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A11 compound treatment 0.0141 0.0141 1.91 0.0121 0.0121 1.77 2.5995 0.9993 1595838 Maybridge4_001067 COC(=O)c1sccc1S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A12 compound treatment -0.007 -0.007 -0.95 -0.008 -0.00801 -1.17 -1.4969 -0.9945 3179584 Maybridge4_001068 FC(F)(F)c1ccc(N2CCc3ccccc3C2)c(NC(=O)c4ccccc4)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A13 compound treatment -0.024 -0.024 -3.25 -0.026 -0.026 -3.8 -4.9839 -0.997 3063473 Maybridge4_001069 FC(F)(F)C1=NCCN(C=C1)S(=O)(=O)c2ccc(CNC(=O)c3ccccc3)s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A14 compound treatment 0.0081 0.00811 1.1 0.0061 0.00606 0.89 1.4031 0.9943 1536339 Maybridge4_001070 OC(=O)COCC(=O)N1CCCN(CC1)c2nc3ccc(Cl)cc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A15 compound treatment 0.0081 0.0081 1.1 0.006 0.00599 0.88 1.395 0.9938 1391994 Maybridge4_001071 CCOC(=O)C1CCN(CC1)c2ncnc3cc(OC)c(OC)cc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A16 compound treatment 0.0101 0.0101 1.37 0.0101 0.0101 1.47 2.01 0.9993 1501197 Maybridge4_001072 Cc1nc(cs1)c2ccc(s2)S(=O)(=O)NCC3CCN(CC3)C(=O)OC(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A17 compound treatment 0.0101 0.0101 1.37 0.0061 0.00606 0.89 1.5936 0.9779 1440783 Maybridge4_001073 COc1cc(cc(OC)c1OC)C(CC(=O)O)CC(=O)N2CCC(CC2)n3cccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A18 compound treatment -0.011 -0.011 -1.49 -0.008 -0.00801 -1.17 -1.8798 -0.9929 1175173 Maybridge4_001074 CC(C)(C)c1ccc(cc1)c2noc(n2)c3ccc4OCCc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A19 compound treatment 0.0081 0.00806 1.09 0.0061 0.00606 0.89 1.3984 0.9946 1213784 Maybridge4_001075 NC(=O)C1CCN(CN2C(=O)c3ccccc3C2=O)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A20 compound treatment 0.009 0.009 1.22 0.004 0.00399 0.58 1.2745 0.9432 1134687 Maybridge4_001076 OC(=O)c1nccnc1C(=O)Nc2ccc(cc2)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A21 compound treatment -0.0029 -0.0029 -0.39 0.009 0.00899 1.31 0.6519 0.4754 3063474 Maybridge4_001077 FC(F)(F)c1ccc(NC(=O)Nc2ccc(cc2)C(F)(F)F)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A22 compound treatment 0.0091 0.00906 1.23 0.0061 0.00606 0.89 1.4941 0.9872 3179585 Maybridge4_001078 COc1ccccc1N2CCN(CC2)C(=O)c3cnn(c3C)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A23 mock treatment 0.0061 0.00606 0.82 0.0071 0.00706 1.03 1.3102 0.9936 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 A24 positive control -0.0929 -0.0929 -12.58 -0.094 -0.094 -13.74 -18.6049 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B01 compound treatment 0.0061 0.00606 0.82 0.0061 0.00606 0.89 1.2069 0.9993 1733246 Maybridge4_001079 Cc1cnc(cn1)C(=O)Nc2nnn[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B02 compound treatment -0.0029 -0.00294 -0.4 -0.0059 -0.00594 -0.87 -0.8944 -0.9375 1403239 Maybridge4_001080 NC(=O)C1CCN(CC(O)COc2ccc(cc2)c3csnn3)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B03 compound treatment 0.0091 0.00906 1.23 0.0051 0.00506 0.74 1.3908 0.9707 1480432 Maybridge4_001081 COc1ccc(cc1OC)S(=O)(=O)NCCN2CCNC2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B04 compound treatment -0.008 -0.00799 -1.08 -0.0049 -0.00494 -0.72 -1.2745 -0.9806 3179682 Maybridge4_001082 Cc1ccsc1CNC(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B05 compound treatment 0.0081 0.00806 1.09 0.0071 0.00706 1.03 1.5017 0.9996 1539091 Maybridge4_001083 OC(=O)c1cc(ccc1O)S(=O)(=O)NCCN2CCNC2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B06 compound treatment 0.0051 0.00506 0.69 0.0021 0.00206 0.3 0.6979 0.932 1590468 Maybridge4_001084 O=C(Nc1ccc(cc1)S(=O)(=O)N2CCOCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B07 compound treatment 0.008 0.00805 1.09 0.0061 0.00606 0.89 1.3974 0.9947 1660094 Maybridge4_001085 Cc1nn(nc1C(=O)NC2CCS(=O)(=O)C2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B08 compound treatment 0.0041 0.00406 0.55 0.0041 0.00406 0.59 0.8088 0.9993 1742612 Maybridge4_001086 COc1ccc(SCC(=O)NCc2ccc3OCOc3c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B09 compound treatment -0.001 -9.97E-4 -0.14 0.001 9.94E-4 0.15 0.0073 0.0367 3179683 Maybridge4_001087 CCOC(=O)c1c(NC(=O)NC(C)(C)C)sc2CN(C)CCc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B10 compound treatment 0.0031 0.0031 0.42 0.007 0.00699 1.02 1.0196 0.9228 1477333 Maybridge4_001088 Cc1cc(NC(=O)C2CCN(CC2)C(=O)OCc3ccccc3)n(C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B11 compound treatment 0.0111 0.0111 1.5 0.0091 0.00906 1.32 1.9993 0.998 1603040 Maybridge4_001089 O=C(N1CCN(CC1)C(c2ccccc2)c3ccccc3)c4ccc5OCCc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B12 compound treatment 0.011 0.011 1.49 0.013 0.013 1.9 2.3958 0.9928 3179684 Maybridge4_001090 Cn1c(SCC(=O)c2ccc3OCCOc3c2)nnc1c4ccc5ccccc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B13 compound treatment 0.0261 0.0261 3.53 0.049 0.049 7.16 7.5606 0.9471 3063475 Maybridge4_001091 CN(C(=O)c1scc(c1C)S(=O)(=O)c2ccc(Cl)cc2)c3nnc(s3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B14 compound treatment 0.0321 0.0321 4.35 0.031 0.031 4.53 6.2753 0.9998 3179685 Maybridge4_001092 CCOC(=O)c1c(C)n(c(C)c1/C=C/2\C(=O)Nc3ccccc23)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B15 compound treatment 0.0071 0.00706 0.96 0.0051 0.00506 0.74 1.1993 0.992 1321807 Maybridge4_001093 Cn1nc(cc1C(=O)NN2CCOCC2)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B16 compound treatment 0.0251 0.0251 3.4 0.009 0.00899 1.31 3.3322 0.9146 3179686 Maybridge4_001094 Cc1ccc(cc1)S(=O)(=O)CCSc2nccc(n2)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B17 compound treatment 0.0091 0.00906 1.23 0.0051 0.00506 0.74 1.3908 0.9707 1191907 Maybridge4_001095 O=C1NCCN1CCNC(=S)NC2CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B18 compound treatment 0.0071 0.00706 0.96 0.0051 0.00506 0.74 1.1993 0.992 1709557 Maybridge4_001096 COc1ccc(OCC(O)CNC(=O)c2c(C)onc2c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B19 compound treatment 0.0531 0.0531 7.19 0.002 0.00199 0.29 5.2893 0.7352 1259000 Maybridge4_001097 CCCc1c(cnn1c2ccccc2)C(=O)N(Cc3cccs3)Cc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B20 compound treatment 0.0071 0.00706 0.96 0.007 0.00703 1.03 1.4029 0.9993 1607244 Maybridge4_001098 O=C(N1CCN(CCN2CCOCC2)CC1)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B21 compound treatment 0.0041 0.00406 0.55 0.0051 0.00506 0.74 0.9121 0.9893 1594969 Maybridge4_001099 CCCc1c(cnn1c2ccccc2)C(=O)Nc3nc[nH]n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B22 compound treatment -0.049 -0.049 -6.63 -0.054 -0.054 -7.89 -10.2699 -0.9963 3063476 Maybridge4_001100 Clc1ccc(Sc2cccc(Cl)c2Cn3cccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B23 mock treatment 0.0021 0.00206 0.28 0.0021 0.00206 0.3 0.4107 0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 B24 positive control -0.094 -0.094 -12.72 -0.094 -0.094 -13.74 -18.7102 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C01 compound treatment -0.0839 -0.0839 -11.36 -0.085 -0.085 -12.42 -16.8135 -0.999 3179687 Maybridge4_001101 Cc1cc(NS(=O)(=O)c2ccc(cc2)N3C(=O)C=CC3=O)no1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C02 compound treatment 0.0171 0.0171 2.32 0.016 0.016 2.34 3.2896 1.0 1404378 Maybridge4_001102 OC1(CCN(CC1)C(=O)CC2(CC3CC4CC(C3)C2)C4)c5ccc(Cl)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C03 compound treatment 0.0051 0.00506 0.69 0.0011 0.00106 0.16 0.5946 0.8461 1249628 Maybridge4_001103 COc1ccc(cc1OC)C(=O)N2CCN(CC2)c3ncnc4cc(sc34)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C04 compound treatment -0.004 -0.004 -0.54 0.001 9.94E-4 0.15 -0.2799 -0.4995 3063496 Maybridge4_001104 Fc1ccc(NC(=O)NCc2nc(no2)c3ccc(cc3)C(F)(F)F)c(F)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C05 compound treatment 0.0061 0.00606 0.82 0.0021 0.00206 0.3 0.7936 0.9076 3063497 Maybridge4_001105 OC(CSc1ccccc1NC(=O)/C=C\C(=O)O)Cn2ccc(n2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C06 compound treatment 0.0101 0.0101 1.37 0.0081 0.00806 1.18 1.8003 0.9972 3063498 Maybridge4_001106 Cn1nc(c(c1NC(=O)c2nccnc2C(=O)O)c3cccc(c3)C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C07 compound treatment 0.01 0.01 1.35 0.018 0.018 2.63 2.8166 0.9524 3179688 Maybridge4_001107 CN(/N=C/c1ncc(cc1Cl)C(F)(F)F)C(=O)Nc2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C08 compound treatment -0.001 -9.97E-4 -0.14 -0.003 -0.00301 -0.44 -0.406 -0.8837 3063499 Maybridge4_001108 FC(F)(F)C1=NCCN(C=C1)C(=O)C2CCN(CC2)c3nccc(n3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C09 compound treatment 0.022 0.022 2.98 0.027 0.027 3.94 4.8952 0.9904 1483010 Maybridge4_001109 COc1ccc(CN(Cc2cccn2C)C(=O)c3cc4cc(OC)ccc4[nH]3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C10 compound treatment -0.004 -0.004 -0.54 -0.006 -0.00601 -0.88 -1.0031 -0.973 1408441 Maybridge4_001110 COC(=O)c1sc(cc1NC(=O)COCC(=O)O)c2ccc(cc2)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C11 compound treatment 0.011 0.011 1.49 0.008 0.00799 1.17 1.8792 0.9928 3179689 Maybridge4_001111 FC(F)(F)c1cc(N2CCN(CC2)C(=O)C3CCC3)c4ccccc4n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C12 compound treatment -0.013 -0.013 -1.76 -0.006 -0.00601 -0.88 -1.8646 -0.9484 3063500 Maybridge4_001112 FC(F)(F)c1oc(cc1C(=O)NCc2cccs2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C13 compound treatment 0.0732 0.0732 9.91 0.063 0.063 9.2 13.5157 0.9993 3179690 Maybridge4_001113 CCC(=O)N(C)c1nc(cs1)c2ccc(Cl)s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C14 compound treatment -0.0229 -0.0229 -3.1 -0.025 -0.025 -3.65 -4.7753 -0.9967 3179691 Maybridge4_001114 Fc1ccc(cc1)S(=O)(=O)Nc2ccccc2NC3CCN(Cc4ccccc4)CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C15 compound treatment -0.019 -0.019 -2.57 -0.02 -0.02 -2.92 -3.8854 -0.998 1317474 Maybridge4_001115 COc1cccc(Cl)c1NC(=O)N2CCN(CC2)c3cc(C)nc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C16 compound treatment 0.0071 0.00706 0.96 0.0051 0.00506 0.74 1.1993 0.992 3179692 Maybridge4_001116 CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(c2)C(F)(F)F)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C17 compound treatment 0.023 0.023 3.11 0.027 0.027 3.94 4.9909 0.9932 1139184 Maybridge4_001117 COc1ccc(CC2CCC3(CC2)NC(=O)c4ccccc4O3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C18 compound treatment -0.0069 -0.0069 -0.93 -0.007 -0.00701 -1.02 -1.384 -0.9989 1486833 Maybridge4_001118 COC(=O)c1cc(oc1C)S(=O)(=O)NCC2CN(Cc3ccccc3)CN(Cc4ccccc4)C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C19 compound treatment 1.0E-4 6.48E-5 0.01 0.0011 0.00106 0.16 0.1162 0.7458 1538683 Maybridge4_001119 OC1(CCN(CN2C(=O)c3ccccc3C2=O)CC1)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C20 compound treatment 0.0061 0.0061 0.83 0.005 0.00499 0.73 1.1002 0.9981 3063501 Maybridge4_001120 OC(=O)/C=C/C(=O)Nc1ccc(nc1N2CCOCC2)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C21 compound treatment -0.0029 -0.00294 -0.4 1.0E-4 5.64E-5 0.01 -0.2753 -0.6923 1658419 Maybridge4_001121 NC(=O)C1CCN(CC(O)CSc2ccc(F)cc2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C22 compound treatment 0.0071 0.00706 0.96 0.0051 0.00506 0.74 1.1993 0.992 1233858 Maybridge4_001122 CS(=O)(=O)CS(=O)(=O)Nc1ccc2OCCOc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C23 mock treatment 0.0011 0.00106 0.14 0.0021 0.00206 0.3 0.315 0.9426 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 C24 positive control -0.093 -0.093 -12.59 -0.093 -0.093 -13.59 -18.5111 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D01 compound treatment 0.0031 0.00306 0.41 0.0031 0.00306 0.45 0.6098 0.9993 1662148 Maybridge4_001123 Cc1nc(cn1C)S(=O)(=O)NC2CCS(=O)(=O)C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D02 compound treatment 0.003 0.003 0.41 -0.017 -0.017 -2.48 -1.4695 -0.5837 1341736 Maybridge4_001124 CCN(CC)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D03 compound treatment -0.02 -0.02 -2.71 -0.02 -0.02 -2.92 -3.9811 -0.9993 3063502 Maybridge4_001125 Cn1cnc(c1)S(=O)(=O)NCC2CCN(CC2)S(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D04 compound treatment 1.0E-4 6.28E-5 0.01 0.0021 0.00206 0.3 0.2193 0.7267 3179693 Maybridge4_001126 Cc1nnc(Sc2nc3ccc(Cl)cc3s2)n1c4ccc5OCCOc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D05 compound treatment 0.0021 0.00206 0.28 0.0031 0.00306 0.45 0.5141 0.9742 1259497 Maybridge4_001127 O=C1NCCN1CCNS(=O)(=O)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D06 compound treatment 0.0041 0.00406 0.55 -9.0E-4 -9.44E-4 -0.14 0.2914 0.514 1281709 Maybridge4_001128 OC(=O)CSCC(=O)N1CCN(Cc2ccc3OCOc3c2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D07 compound treatment -0.0589 -0.0589 -7.97 -0.053 -0.053 -7.74 -11.1143 -0.9999 1146339 Maybridge4_001129 CCCCc1ccc(cc1)n2c(coc2=O)c3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D08 compound treatment 0.016 0.016 2.17 0.019 0.019 2.78 3.4943 0.9925 1522891 Maybridge4_001130 COC(=O)C1=C(CSC1)Nc2ccccc2NS(=O)(=O)c3cn(C)cn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D09 compound treatment 0.0031 0.0031 0.42 0.002 0.00199 0.29 0.5031 0.984 3063503 Maybridge4_001131 FC(F)(F)c1nn2c(=O)cc([nH]c2c1c3ccccc3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D10 compound treatment 0.0041 0.0041 0.56 0.01 0.00999 1.46 1.4253 0.9123 1088065 Maybridge4_001132 Cc1cc(C(=O)Nc2ccccc2)c(C)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D11 compound treatment 0.0061 0.00606 0.82 0.0051 0.00506 0.74 1.1036 0.9987 1383227 Maybridge4_001133 O=C(OCCn1ncc2ccccc2c1=O)c3ccc4OCCc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D12 compound treatment -0.014 -0.014 -1.89 -0.01 -0.01 -1.46 -2.3736 -0.9918 1524796 Maybridge4_001134 Cc1ccc(cc1)c2cc(Cc3ccccc3)c(=O)[nH]n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D13 compound treatment 0.0111 0.0111 1.5 0.0051 0.00506 0.74 1.5861 0.9467 1531019 Maybridge4_001135 Cc1c(csc1C(=O)N(Cc2ccccc2)Cc3cccnc3)S(=O)(=O)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D14 compound treatment 0.0051 0.00506 0.69 0.006 0.00599 0.88 1.104 0.9926 3063504 Maybridge4_001136 OC(=O)c1nccnc1C(=O)Nc2ccc(CC#N)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D15 compound treatment 0.0031 0.00311 0.42 0.002 0.00203 0.3 0.5082 0.9854 1469748 Maybridge4_001137 CSc1nsc(SC)c1C(=O)NN2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D16 compound treatment 0.011 0.011 1.49 0.011 0.011 1.61 2.1891 0.9993 3063505 Maybridge4_001138 Fc1ccc(cc1)S(=O)(=O)CCSc2nccc(n2)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D17 compound treatment 0.0031 0.00306 0.41 0.0041 0.00406 0.59 0.7131 0.9846 3179791 Maybridge4_001139 COC(=O)c1ccc(n1C)S(=O)(=O)Nc2ccc3COC(=O)c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D18 compound treatment 0.0041 0.00406 0.55 0.0041 0.00406 0.59 0.8088 0.9993 3179792 Maybridge4_001140 COc1ccc(OCC(O)CNC(=O)c2ccc(OC(F)(F)F)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D19 compound treatment -0.0109 -0.0109 -1.48 -0.0109 -0.0109 -1.59 -2.1699 -0.9993 1658181 Maybridge4_001141 CCCc1c(cnn1c2ccccc2)C(=O)NCc3ccc4OCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D20 compound treatment 0.0131 0.0131 1.77 0.0101 0.0101 1.47 2.2972 0.9958 1302806 Maybridge4_001142 CCOC(=O)N1CCC(CC1)NC(=O)Nc2ccc(F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D21 compound treatment 0.0031 0.00306 0.41 0.0061 0.00606 0.89 0.9197 0.9401 1417198 Maybridge4_001143 COc1cccc2n(C)nc(NC(=O)CCC(=O)O)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D22 compound treatment 0.0031 0.00306 0.41 0.0021 0.00206 0.3 0.5065 0.9878 1130087 Maybridge4_001144 COc1ccc(OCC(O)CNC(=O)Nc2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D23 mock treatment -9.0E-4 -9.35E-4 -0.13 0.0031 0.00306 0.45 0.2271 0.488 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 D24 positive control -0.092 -0.092 -12.45 -0.093 -0.093 -13.59 -18.4154 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E01 compound treatment 1.0E-4 6.28E-5 0.01 0.0011 0.00106 0.16 0.116 0.7446 1356815 Maybridge4_001145 Cn1ncc2c(NN3C(=O)CCC3=O)ncnc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E02 compound treatment 0.0111 0.0111 1.5 0.016 0.016 2.34 2.7153 0.9772 3063506 Maybridge4_001146 FC(F)(F)c1ccc(NC(=O)Nc2ccc(cc2)N3CCN(Cc4ccccc4)CC3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E03 compound treatment -0.002 -0.002 -0.27 0.032 0.032 4.67 3.1143 0.6651 3179793 Maybridge4_001147 COC(=O)c1sc(cc1NS(=O)(=O)c2ccc(C)cc2)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E04 compound treatment -0.0559 -0.0559 -7.57 -0.058 -0.058 -8.48 -11.3437 -0.9984 1593578 Maybridge4_001148 Cc1noc(C)c1n2sc(=O)n(CC3CC3)c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E05 compound treatment 0.012 0.012 1.62 0.01 0.00999 1.46 2.1816 0.9986 1366685 Maybridge4_001149 OC(CSc1ccccc1NC(=O)c2ccc(Cl)cc2)Cn3ccc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E06 compound treatment 0.016 0.016 2.17 0.011 0.011 1.61 2.6678 0.9892 1718437 Maybridge4_001150 CCCCc1ccc(NC(=O)N2CCN(CC2)c3cc(C)nc4ccccc34)c(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E07 compound treatment 0.0081 0.00806 1.09 0.0031 0.00306 0.45 1.0884 0.9226 3063507 Maybridge4_001151 CNC(=S)NC1CC2CCC1C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E08 compound treatment 0.003 0.003 0.41 0.01 0.00999 1.46 1.32 0.8708 1663721 Maybridge4_001152 Fc1ccc(cc1Cl)n2sc(=O)n(C3Cc4ccccc4C3)c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E09 compound treatment 0.012 0.012 1.62 0.023 0.023 3.36 3.5247 0.9444 3063508 Maybridge4_001153 Cc1nnsc1c2nc(cs2)c3ccc(Cl)s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E10 compound treatment 0.0051 0.00506 0.69 0.0041 0.00406 0.59 0.9046 0.9975 1128288 Maybridge4_001154 COC(=O)c1ccc(n1C)S(=O)(=O)N(Cc2ccccc2)Cc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E11 compound treatment -0.008 -0.008 -1.08 -0.005 -0.00501 -0.73 -1.2827 -0.9818 1703913 Maybridge4_001155 CC(C)Cc1ccc(cc1)C(C)C(=O)Nc2cccc(c2)c3cnco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E12 compound treatment -0.0019 -0.00195 -0.26 -0.004 -0.00401 -0.59 -0.6002 -0.9351 1704448 Maybridge4_001156 Cc1cccc(Cl)c1n2sc(=O)n(CC3CC3)c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E13 compound treatment 0.003 0.003 0.41 0.014 0.014 2.04 1.7333 0.8314 1205718 Maybridge4_001157 CN(C(=O)C1CCCCC1)c2nc(cs2)c3ccc(Cl)s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E14 compound treatment -0.0379 -0.0379 -5.13 -0.017 -0.017 -2.48 -5.3847 -0.9446 3179794 Maybridge4_001158 Cc1ccc(OCC(O)CNc2ccc(Br)c(c2)C(F)(F)F)cc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E15 compound treatment 0.0081 0.00811 1.1 0.0021 0.00206 0.3 0.9899 0.8691 3063509 Maybridge4_001159 OC(=O)c1sccc1S(=O)(=O)N2CCN(CC2)c3ccc(cn3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E16 compound treatment 0.0061 0.00606 0.82 0.0041 0.00406 0.59 1.0003 0.9874 1390204 Maybridge4_001160 Cn1cnc(c1)S(=O)(=O)NCC2CCN(CC2)C(=O)OC(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E17 compound treatment 0.0271 0.0271 3.67 0.041 0.041 5.99 6.8298 0.9723 1537127 Maybridge4_001161 COc1ccccc1NC(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E18 compound treatment -0.0279 -0.0279 -3.78 -0.024 -0.024 -3.51 -5.1506 -0.9993 1388804 Maybridge4_001162 COc1ccc(cc1)C(=O)CN2CCCc3cc(C)ccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E19 compound treatment -0.037 -0.037 -5.01 -0.033 -0.033 -4.82 -6.9516 -0.9998 1307254 Maybridge4_001163 COc1ccc(CN(Cc2cccn2C)S(=O)(=O)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E20 compound treatment 0.0051 0.00506 0.69 1.0E-4 6.44E-5 0.01 0.4913 0.7168 1235221 Maybridge4_001164 Fc1cccc(Cl)c1CN2CCC(CC2)NS(=O)(=O)c3cccc4nonc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E21 compound treatment 0.0251 0.0251 3.4 0.031 0.031 4.53 5.6052 0.99 3179795 Maybridge4_001165 COC(=O)c1ccc(n1C)S(=O)(=O)N2CCN(CC2)c3ccc(cn3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E22 compound treatment 0.0071 0.00706 0.96 0.0061 0.00606 0.89 1.3026 0.9993 1482186 Maybridge4_001166 Cc1ccc(cc1)S(=O)(=O)NC(=O)NCC2CCN(CC2)C(=O)OC(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E23 mock treatment 0.0011 0.00106 0.14 1.0E-4 6.44E-5 0.01 0.1084 0.7518 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 E24 positive control -0.09 -0.09 -12.18 -0.092 -0.092 -13.44 -18.1207 -0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F01 compound treatment -0.0059 -0.00594 -0.8 -0.0059 -0.00594 -0.87 -1.1816 -0.9993 3063510 Maybridge4_001167 Fc1cccc(Cl)c1CN2CCC(CC2)NS(=O)(=O)c3ccc(cc3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F02 compound treatment 0.0151 0.0151 2.04 0.018 0.018 2.63 3.3048 0.9923 1623040 Maybridge4_001168 CCN(CC)c1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F03 compound treatment -0.032 -0.032 -4.33 -0.029 -0.029 -4.24 -6.0597 -0.9999 1283930 Maybridge4_001169 C1C(Cc2ccccc12)Nc3nc(ns3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F04 compound treatment 0.0011 0.00106 0.14 0.0021 0.00206 0.3 0.315 0.9426 3179796 Maybridge4_001170 CC(C)(CC(=O)O)CC(=O)Nc1ccc(cc1)n2nc(cc2c3cccs3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F05 compound treatment 0.0061 0.00606 0.82 0.0011 0.00105 0.15 0.6893 0.8254 3063512 Maybridge4_001171 FC(F)(F)c1cc(cc(c1)S(=O)(=O)NCCN2CCNC2=O)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F06 compound treatment 0.0031 0.00305 0.41 0.001 9.94E-4 0.15 0.395 0.9016 1430388 Maybridge4_001172 Cc1ccc(NC(=O)c2ccsc2)cc1NS(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F07 compound treatment 0.0011 0.00106 0.14 1.0E-4 5.64E-5 0.01 0.1076 0.7464 1313330 Maybridge4_001173 Cc1oc(cc1C(=O)NCc2ccc3OCOc3c2)S(=O)(=O)N4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F08 compound treatment -0.0039 -0.0039 -0.53 -0.006 -0.00601 -0.88 -0.9935 -0.9704 3063513 Maybridge4_001174 COC(=O)C1=C(CSC1)Nc2ccccc2NS(=O)(=O)c3ccc(cc3Cl)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F09 compound treatment -0.035 -0.035 -4.74 -0.028 -0.028 -4.09 -6.2435 -0.9973 1684282 Maybridge4_001175 COC(=O)c1sccc1c2ccc(CN3CCC(CC3)c4ccccc4OC)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F10 compound treatment 0.0021 0.00211 0.29 -0.004 -0.00398 -0.58 -0.2085 -0.322 1364415 Maybridge4_001176 Cc1oc(cc1C(=O)NC2Cc3ccccc3C2)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F11 compound treatment -0.012 -0.012 -1.62 -0.0019 -0.00194 -0.28 -1.3484 -0.8179 3063529 Maybridge4_001177 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ccc(COC(=O)c3ccc4OCCc4c3)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F12 compound treatment -0.0039 -0.0039 -0.53 -0.016 -0.016 -2.34 -2.0267 -0.8454 1341364 Maybridge4_001178 Cc1ccc2nc(sc2c1)c3ccc(NC(=O)C4CCC4)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F13 compound treatment -0.016 -0.016 -2.17 -0.019 -0.019 -2.78 -3.4949 -0.9924 3063530 Maybridge4_001179 O=C(NCCN1CCN(Cc2ccccc2)CC1)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F14 compound treatment 1.0E-4 6.28E-5 0.01 0.002 0.00199 0.29 0.2121 0.7274 1693889 Maybridge4_001180 O=C(Nc1ccccc1)Nc2ccc(CC#N)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F15 compound treatment 0.0041 0.0041 0.56 0.0041 0.00406 0.59 0.8127 0.9994 3063531 Maybridge4_001181 Cc1nc(ccc1C(=O)NN2CCOCC2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F16 compound treatment 0.003 0.003 0.41 -0.002 -0.00201 -0.29 0.0802 0.1601 1169808 Maybridge4_001182 O=C(Nc1cccc2ccccc12)N3CCN(CC3)c4ncccc4C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F17 compound treatment 0.006 0.006 0.81 0.002 0.00199 0.29 0.7807 0.9043 3179797 Maybridge4_001183 Cc1onc(c1C(=O)N(C(=O)c2c(C)onc2c3ccccc3)c4ncc(C)nc4C)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F18 compound treatment 1.0E-4 6.28E-5 0.01 0.0031 0.00306 0.45 0.3226 0.7204 1265508 Maybridge4_001184 COc1ccc(OCC(O)CNC(=O)c2sccc2Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F19 compound treatment 0.0051 0.00506 0.69 0.0031 0.00306 0.45 0.8012 0.9787 3063532 Maybridge4_001185 COC(=O)c1cnc(nc1C(F)(F)F)N2CCCN(CC2)C(=O)c3cc(nn3C)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F20 compound treatment 0.0031 0.00306 0.41 0.0021 0.00206 0.3 0.5065 0.9878 3179798 Maybridge4_001186 CCOC(=O)N1CCC(CC1)NC(=O)Nc2cc(C)oc2C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F21 compound treatment 0.0081 0.00811 1.1 0.0051 0.00506 0.74 1.2998 0.9815 1597233 Maybridge4_001187 COc1cccc2n(C)nc(NC(=O)CSCC(=O)O)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F22 compound treatment -0.0129 -0.0129 -1.75 -0.0109 -0.0109 -1.59 -2.3613 -0.999 1439715 Maybridge4_001188 CCc1ccc(cc1)S(=O)(=O)NCC(O)COc2ccc(OC)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F23 mock treatment 0.0011 0.00106 0.14 -0.0029 -0.00294 -0.43 -0.2016 -0.4455 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 F24 positive control -0.093 -0.093 -12.59 -0.093 -0.093 -13.59 -18.5111 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G01 compound treatment 1.0E-4 6.48E-5 0.01 0.0011 0.00106 0.16 0.1162 0.7458 1075387 Maybridge4_001189 NC(=O)NC1CCCCCCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G02 compound treatment 0.0041 0.00406 0.55 0.01 0.00999 1.46 1.4215 0.911 1679776 Maybridge4_001190 COC(=O)c1c(C)oc(C)c1S(=O)(=O)NC2CCCCCCCCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G03 compound treatment 0.0041 0.00406 0.55 0.011 0.011 1.61 1.5248 0.898 3063533 Maybridge4_001191 COC(=O)c1cnc(nc1C(F)(F)F)n2ncc(C#N)c2N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G04 compound treatment 0.0041 0.00406 0.55 0.0031 0.00306 0.45 0.7055 0.9948 1394712 Maybridge4_001192 OCCN1CCN(CC1)C2=Cc3ccccc3C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G05 compound treatment 0.0071 0.00706 0.96 0.0041 0.00406 0.59 1.096 0.9738 1644505 Maybridge4_001193 CC(C)(C)NC(=O)N1CCN(CC1)c2nc(ns2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G06 compound treatment 0.005 0.005 0.68 0.004 0.00399 0.58 0.8916 0.9973 3063534 Maybridge4_001194 OC(=O)COCC(=O)N1CCN(CC1)c2cc(nc3ccccc23)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G07 compound treatment -0.0039 -0.00394 -0.53 -9.0E-4 -9.36E-4 -0.14 -0.4736 -0.8606 1201054 Maybridge4_001195 COc1ccccc1NC(=S)NC2CC3CCC2C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G08 compound treatment 0.006 0.00605 0.82 0.0031 0.00306 0.45 0.896 0.9596 1231183 Maybridge4_001196 CCOC(=O)c1cccc(c1)n2sc(=O)n(C3Cc4ccccc4C3)c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G09 compound treatment -0.03 -0.03 -4.06 -0.02 -0.02 -2.92 -4.9384 -0.987 1624776 Maybridge4_001197 Clc1ccc(s1)c2csc(n2)c3ccc4OCCc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G10 compound treatment 0.0141 0.0141 1.91 0.014 0.014 2.04 2.7958 0.9994 1282547 Maybridge4_001198 COC(=O)c1ccc(n1C)S(=O)(=O)N(C2CCCCC2)C3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G11 compound treatment 0.0041 0.00411 0.56 -0.003 -0.00298 -0.43 0.0863 0.1221 3063535 Maybridge4_001199 COC(=O)c1cc(oc1C)S(=O)(=O)Nc2cccc(c2)c3cnco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G12 compound treatment -0.0089 -0.00894 -1.21 -0.0109 -0.0109 -1.59 -1.9822 -0.9908 3063536 Maybridge4_001200 FC(F)(F)c1ccccc1n2sc(=O)n(CC3CC3)c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G13 compound treatment 0.0151 0.0151 2.04 0.011 0.011 1.61 2.5816 0.9929 3178224 Maybridge4_001201 COc1ccc(Oc2ccc(cc2NS(=O)(=O)c3cccc4nonc34)C(F)(F)F)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G14 compound treatment 0.0081 0.0081 1.1 -0.008 -0.00801 -1.17 -0.0515 -0.0321 3178225 Maybridge4_001202 FC(F)(F)c1cc(NC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)o2)ccc1Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G15 compound treatment 0.0051 0.00511 0.69 0.0041 0.00406 0.59 0.9093 0.9971 3063537 Maybridge4_001203 OC(=O)c1sccc1S(=O)(=O)Nc2ccccc2N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G16 compound treatment 0.0021 0.00206 0.28 -9.0E-4 -9.36E-4 -0.14 0.1008 0.3242 1305367 Maybridge4_001204 CC(C)(C)OC(=O)N1CCC(CNC(=O)Nc2ccccc2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G17 compound treatment 0.0031 0.00306 0.41 -9.0E-4 -9.36E-4 -0.14 0.1965 0.4501 1532622 Maybridge4_001205 Clc1ccc(cc1Cl)n2c(SCC(=O)N3CCOCC3)nc4ccccc4c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G18 compound treatment 0.0051 0.00506 0.69 0.0031 0.00306 0.45 0.8012 0.9787 1304189 Maybridge4_001206 Fc1ccc(cc1)c2ccc(=O)n(CCC#N)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G19 compound treatment 0.0061 0.00606 0.82 0.0011 0.00106 0.16 0.6903 0.8264 1675293 Maybridge4_001207 Cn1nc(NC(=O)C2CCC2C(=O)O)c3c(F)cccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G20 compound treatment 0.0151 0.0151 2.04 0.016 0.016 2.34 3.0982 0.9978 1345399 Maybridge4_001208 COC(=O)c1sccc1NC(=O)c2cc(oc2C)S(=O)(=O)N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G21 compound treatment -0.002 -0.002 -0.27 0.011 0.011 1.61 0.9447 0.5799 1463889 Maybridge4_001209 Cc1ccc(C)n1c2nn(c3cccc(F)c23)S(=O)(=O)c4ccc(C)c5ccccc45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G22 compound treatment -0.234 -0.234 -31.68 0.0031 0.00306 0.45 -22.0829 -0.697 1398688 Maybridge4_001210 Cc1cc(NS(=O)(=O)c2ccc3OCCOc3c2)no1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G23 mock treatment 1.0E-4 6.28E-5 0.01 1.0E-4 5.64E-5 0.01 0.0118 0.9999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 G24 positive control -0.096 -0.096 -13.0 -0.093 -0.093 -13.59 -18.7983 -0.9998 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H01 compound treatment -0.0049 -0.00494 -0.67 -9.0E-4 -9.36E-4 -0.14 -0.5693 -0.8344 1708371 Maybridge4_001211 OC(=O)COCC(=O)NC1CCN(Cc2c(F)cccc2Cl)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H02 compound treatment 0.003 0.003 0.41 0.011 0.011 1.61 1.4233 0.859 3063538 Maybridge4_001212 Clc1ccc2nc(Sc3ccccc3NS(=O)(=O)c4ccc(C#N)cc4)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H03 compound treatment 0.0041 0.00406 0.55 0.0011 0.00105 0.15 0.4978 0.8716 1419067 Maybridge4_001213 Cc1c(cnn1c2ccc(F)cc2)C(=O)N(Cc3ccccc3)Cc4cccnc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H04 compound treatment 0.0051 0.00506 0.69 0.0031 0.00306 0.45 0.8012 0.9787 1711883 Maybridge4_001214 NS(=O)(=O)c1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H05 compound treatment -9.0E-4 -9.37E-4 -0.13 -9.0E-4 -9.36E-4 -0.14 -0.1864 -0.9993 1352488 Maybridge4_001215 Clc1c(sc2ccccc12)C(=O)NCCN3CCNC3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H06 compound treatment -0.021 -0.021 -2.84 -0.024 -0.024 -3.51 -4.4901 -0.9946 3178226 Maybridge4_001216 FC(F)(F)c1cc(no1)c2cc(cs2)S(=O)(=O)Nc3ccc4OCCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H07 compound treatment -0.0259 -0.0259 -3.51 -0.02 -0.02 -2.92 -4.5459 -0.9959 1151414 Maybridge4_001217 COc1ccccc1OCC(O)CNCc2ccc3OCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H08 compound treatment 0.005 0.005 0.68 0.003 0.00299 0.44 0.7883 0.9776 1595899 Maybridge4_001218 COC(=O)C1=C(CSC1)Nc2ccccc2NC(=O)c3ccccc3C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H09 compound treatment -0.003 -0.003 -0.41 0.0 -5.56E-6 0.0 -0.2875 -0.7085 3063539 Maybridge4_001219 CC(C)n1c(SCC(=O)Nc2ccccc2Cl)nc3cc(Cl)ccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H10 compound treatment 0.0021 0.00206 0.28 0.0041 0.00406 0.59 0.6174 0.9408 3178227 Maybridge4_001220 Cc1nc(ccc1C(=O)Nc2ccccc2c3ccccc3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H11 compound treatment 0.0121 0.0121 1.64 0.014 0.014 2.04 2.6044 0.994 1134518 Maybridge4_001221 CN(C(=O)c1ccc(Cl)cc1)c2ccc(Cl)cc2C(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H12 compound treatment -0.0449 -0.0449 -6.08 -0.045 -0.045 -6.58 -8.9476 -0.9992 1256492 Maybridge4_001222 CCCc1ccc(cc1)S(=O)(=O)Nc2ccc(C)c(NS(=O)(=O)C)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H13 compound treatment 0.0041 0.00406 0.55 -9.0E-4 -9.36E-4 -0.14 0.2922 0.5157 1621469 Maybridge4_001223 CCOC(=O)C1=C(NC(=O)NC1C)C(C)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H14 compound treatment 0.0 2.75E-6 0.0 0.016 0.016 2.34 1.6527 0.7072 1158832 Maybridge4_001224 CCc1ccnc(NC(=O)Nc2ccccc2C(C)(C)C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H15 compound treatment -0.0089 -0.0089 -1.2 -0.007 -0.00701 -1.02 -1.5755 -0.9967 3178228 Maybridge4_001225 O=S(=O)(NN1CCOCC1)c2cc(cs2)S(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H16 compound treatment -0.0129 -0.0129 -1.75 -0.008 -0.00797 -1.16 -2.0576 -0.9806 1405785 Maybridge4_001226 Clc1cncc(Cl)c1N2CCCN(CC2)C(=O)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H17 compound treatment 1.0E-4 6.28E-5 0.01 -0.0039 -0.00394 -0.58 -0.4006 -0.6966 3178229 Maybridge4_001227 Cn1c(Cc2ccsc2)nnc1Sc3nc4ccc(Cl)cc4s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H18 compound treatment 0.005 0.00505 0.68 0.002 0.00199 0.29 0.6897 0.9277 1596031 Maybridge4_001228 COc1ccc(OCC(O)CNC(=O)c2ccc(cc2)N(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H19 compound treatment 0.0061 0.00606 0.82 0.0021 0.00206 0.3 0.7936 0.9076 1496534 Maybridge4_001229 COC(=O)c1ccc(n1C)S(=O)(=O)NN2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H20 compound treatment 0.0051 0.00506 0.69 0.0031 0.00306 0.45 0.8012 0.9787 1382593 Maybridge4_001230 CCOC(=O)N1CCC(CC1)NC(=O)Nc2ccc3OCCc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H21 compound treatment 0.004 0.004 0.54 0.001 9.94E-4 0.15 0.4859 0.8661 1574673 Maybridge4_001231 COc1cccc2n(C)nc(NC(=O)c3nccnc3C(=O)O)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H22 compound treatment 0.006 0.006 0.81 0.002 0.00199 0.29 0.7807 0.9043 1461069 Maybridge4_001232 CCOc1ccccc1NC(=O)N2CCCN(CC2)c3ncccc3C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H23 mock treatment -0.0019 -0.00194 -0.26 0.0021 0.00206 0.3 0.0278 0.0697 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 H24 positive control -0.093 -0.093 -12.59 -0.092 -0.092 -13.44 -18.4078 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I01 compound treatment -0.002 -0.002 -0.27 -0.001 -0.00101 -0.15 -0.2951 -0.9589 1638533 Maybridge4_001233 CC(C)(C)c1ccc(cc1)c2cc(NS(=O)(=O)c3ccccc3)c(s2)C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I02 compound treatment 0.0011 0.00106 0.14 0.0031 0.00306 0.45 0.4183 0.8895 3178230 Maybridge4_001234 COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCc2ccc(OC)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I03 compound treatment 0.0051 0.00506 0.69 0.0021 0.00206 0.3 0.6979 0.932 1615822 Maybridge4_001235 CCC(CO)NC(=S)Nc1ccsc1C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I04 compound treatment 0.002 0.002 0.27 0.002 0.00199 0.29 0.3978 0.9994 1181672 Maybridge4_001236 COc1ccc(cc1)n2nnnc2c3c[nH]c4ccc(Cl)cc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I05 compound treatment 0.0051 0.00506 0.69 0.0041 0.00406 0.59 0.9046 0.9975 3178231 Maybridge4_001237 OC(=O)/C=C\C(=O)N1CCN(CC1)c2nc(ns2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I06 compound treatment -0.015 -0.015 -2.03 -0.014 -0.014 -2.05 -2.8826 -1.0 1121093 Maybridge4_001238 COC(=O)c1ccc(n1C)S(=O)(=O)NC2CCN(Cc3ccccc3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I07 compound treatment -9.0E-4 -9.37E-4 -0.13 -0.0019 -0.00194 -0.28 -0.2897 -0.9346 3178232 Maybridge4_001239 CCCN(CCC)C(=S)NC1CC2CC1C=C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I08 compound treatment -0.0069 -0.00694 -0.94 -0.0119 -0.0119 -1.74 -1.8941 -0.9581 1340809 Maybridge4_001240 OC1CCN(CC1)C(=O)c2cccc(CN3CCN(CC3)c4nc(ns4)c5ccccc5)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I09 compound treatment -0.015 -0.015 -2.03 -0.019 -0.019 -2.78 -3.3992 -0.9882 1278544 Maybridge4_001241 CN1CCN(CC1)c2ccc(NS(=O)(=O)c3cccc4nonc34)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I10 compound treatment 0.0041 0.00411 0.56 -0.0019 -0.00194 -0.28 0.1937 0.3102 1350689 Maybridge4_001242 COC(=O)c1ccc(n1C)S(=O)(=O)NC(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I11 compound treatment 0.0231 0.0231 3.13 0.021 0.021 3.07 4.3806 1.0 3178233 Maybridge4_001243 Cn1c(CSc2ccnc3cc(Cl)ccc23)nnc1SCC(=O)c4ccc(Cl)s4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I12 compound treatment 0.0121 0.0121 1.64 0.01 0.00999 1.46 2.1911 0.9984 3063555 Maybridge4_001244 O/C(=C\Sc1nc2CCCCc2c(c1C#N)C(F)(F)F)/c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I13 compound treatment 0.0041 0.00406 0.55 -0.0029 -0.00294 -0.43 0.0856 0.1228 1516805 Maybridge4_001245 COC(=O)Cc1nc(NC(=O)C2CCC2C(=O)O)sc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I14 compound treatment 0.0051 0.00511 0.69 -0.0029 -0.00294 -0.43 0.1861 0.2286 1616395 Maybridge4_001246 CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(F)cc2F)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I15 compound treatment 0.0101 0.0101 1.37 0.0041 0.00406 0.59 1.387 0.9302 1670393 Maybridge4_001247 Cc1oc(cc1c2nc(no2)c3ccc(cc3)C(C)(C)C)S(=O)(=O)N4CCOCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I16 compound treatment 0.053 0.053 7.18 0.038 0.038 5.55 8.9991 0.992 1316867 Maybridge4_001248 CC(C)(C)c1ccc(cc1)c2nnc(SCc3cccc(c3)C(=O)N)n2c4ccc5OCOc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I17 compound treatment -0.036 -0.036 -4.87 -0.039 -0.039 -5.7 -7.4757 -0.997 1620610 Maybridge4_001249 OC(CNCc1ccc2OCOc2c1)COc3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I18 compound treatment 0.0051 0.00506 0.69 -0.0029 -0.00294 -0.43 0.1813 0.2243 1465779 Maybridge4_001250 CC(=O)Nc1cccc(c1)n2nnc(SCC(=O)c3ccccc3)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I19 compound treatment 0.0091 0.00911 1.23 0.0031 0.00306 0.45 1.1889 0.9059 1598604 Maybridge4_001251 Cn1nc(NC(=O)CC(C)(C)CC(=O)O)c2c(F)cccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I20 compound treatment 0.0011 0.00106 0.14 0.0041 0.00406 0.59 0.5217 0.8537 1238878 Maybridge4_001252 Cc1oc(cc1C(=O)Nc2ccccc2)S(=O)(=O)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I21 compound treatment 0.0031 0.00306 0.41 0.0011 0.00106 0.16 0.4032 0.9104 1457140 Maybridge4_001253 Cc1ccc(C)n1c2nn(c3cccc(F)c23)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I22 compound treatment -0.015 -0.015 -2.03 -0.014 -0.014 -2.05 -2.8826 -1.0 1519073 Maybridge4_001254 O=S(=O)(NCC1CCN(CC1)S(=O)(=O)c2ccccc2)c3cccc4nonc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I23 mock treatment 1.0E-4 6.28E-5 0.01 0.0011 0.00106 0.16 0.116 0.7446 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 I24 positive control -0.093 -0.093 -12.59 -0.093 -0.093 -13.59 -18.5111 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J01 compound treatment 0.0031 0.00306 0.41 0.0031 0.00306 0.45 0.6098 0.9993 1542762 Maybridge4_001255 OC(=O)c1nccnc1C(=O)NC2CCN(Cc3c(F)cccc3Cl)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J02 compound treatment 0.0071 0.00706 0.96 0.0071 0.00706 1.03 1.406 0.9993 1359019 Maybridge4_001256 CCCc1cnc(nc1)N2CCN(CC2)C(=S)NC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J03 compound treatment -0.03 -0.03 -4.06 -0.022 -0.022 -3.22 -5.145 -0.9933 1448044 Maybridge4_001257 CC(C)n1c(SCC(=O)c2ccccc2)nc3cc(Cl)ccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J04 compound treatment 0.0061 0.00606 0.82 0.0041 0.00406 0.59 1.0003 0.9874 1537193 Maybridge4_001258 CCS(=O)(=O)c1ccc(O)c(NC(=O)CCCC(=O)O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J05 compound treatment 0.0071 0.00706 0.96 0.0051 0.00506 0.74 1.1993 0.992 1258625 Maybridge4_001259 Cc1oc(cc1C(=O)NCCN2CCNC2=O)S(=O)(=O)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J06 compound treatment -0.024 -0.024 -3.25 -0.017 -0.017 -2.48 -4.0541 -0.9912 1248986 Maybridge4_001260 Cc1ccc2n(CC(=O)c3ccccc3)c(=O)oc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J07 compound treatment 0.0041 0.00406 0.55 0.0011 0.00106 0.16 0.4989 0.8728 1612362 Maybridge4_001261 OC(=O)COCC(=O)Nc1ccc2COC(=O)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J08 compound treatment 0.006 0.006 0.81 0.002 0.00199 0.29 0.7807 0.9043 1623545 Maybridge4_001262 COC(=O)C1=C(CSC1)Nc2ccccc2NC(=O)COCC(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J09 compound treatment 1.0E-4 6.28E-5 0.01 0.003 0.00299 0.44 0.3154 0.7207 3063556 Maybridge4_001263 FC(F)(F)c1ccnc(n1)N2CCN(CCNC(=O)NC3CCCCC3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J10 compound treatment 0.014 0.014 1.9 0.006 0.00599 0.88 1.9597 0.9385 3178332 Maybridge4_001264 O=C(CSc1nccc(n1)c2cccs2)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J11 compound treatment 0.0111 0.0111 1.5 0.008 0.00802 1.17 1.8919 0.9925 3178333 Maybridge4_001265 Clc1cc(ccc1NC(=O)C2CCN(CC2)C(=O)OCc3ccccc3)N4CCOCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J12 compound treatment -0.005 -0.005 -0.68 -0.0106 -0.0106 -1.55 -1.5741 -0.931 3063557 Maybridge4_001266 Cc1csc(NC(=O)c2ccccc2C(=O)O)c1c3nc4ccccc4s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J13 compound treatment 0.0151 0.0151 2.04 0.013 0.013 1.9 2.7882 0.9993 3178334 Maybridge4_001267 Fc1cc(CNC(=O)c2ccc3nonc3c2)c4OCOCc4c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J14 compound treatment -0.016 -0.016 -2.17 -0.019 -0.019 -2.78 -3.4949 -0.9924 1272012 Maybridge4_001268 C1COc2cc(ccc2O1)c3cn4cccnc4n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J15 compound treatment 0.0061 0.00611 0.83 -0.0039 -0.00394 -0.58 0.1785 0.1772 1207844 Maybridge4_001269 Cc1ccc(cc1)c2csc3ncnc(NCCN4CCNC4=O)c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J16 compound treatment 0.0041 0.00406 0.55 -9.0E-4 -9.44E-4 -0.14 0.2914 0.514 3063558 Maybridge4_001270 OC(=O)COCC(=O)Nc1cccc(c1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J17 compound treatment 0.0251 0.0251 3.4 0.009 0.00902 1.32 3.3353 0.915 1592295 Maybridge4_001271 Cn1nc(c(NC(=O)c2ccc(F)cc2)c1C(C)(C)C)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J18 compound treatment -0.01 -0.00999 -1.35 -0.009 -0.00901 -1.32 -1.8865 -0.9999 1672779 Maybridge4_001272 O=C(Nc1ccccc1)Nc2ccc(C#N)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J19 compound treatment 0.0041 0.0041 0.56 0.001 9.94E-4 0.15 0.4955 0.863 1287020 Maybridge4_001273 Nc1nccc(n1)c2nn(ccc2=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J20 compound treatment 0.0021 0.00206 0.28 0.0051 0.00506 0.74 0.7207 0.9112 1290569 Maybridge4_001274 CCOC(=O)N1CCC(CC1)NC(=O)c2ccccc2C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J21 compound treatment 0.0051 0.00506 0.69 0.0061 0.00606 0.89 1.1112 0.9919 1226002 Maybridge4_001275 Cc1nn(C)cc1NC(=O)Nc2ccc(F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J22 compound treatment 0.0051 0.00506 0.69 0.0041 0.00406 0.59 0.9046 0.9975 3178335 Maybridge4_001276 O=C(Nc1ccccc1)N(CCC#N)Cc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J23 mock treatment 1.0E-4 6.48E-5 0.01 1.0E-4 6.44E-5 0.01 0.0129 0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 J24 positive control -0.093 -0.093 -12.59 -0.094 -0.094 -13.74 -18.6145 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K01 compound treatment -0.014 -0.014 -1.89 -0.019 -0.019 -2.78 -3.3035 -0.9826 1539150 Maybridge4_001277 CC(C)(C)c1cc2ncnc(NC3CCN(Cc4ccccc4)CC3)c2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K02 compound treatment -0.0049 -0.00494 -0.67 -9.0E-4 -9.36E-4 -0.14 -0.5693 -0.8344 1563937 Maybridge4_001278 COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc2ccc(cc2)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K03 compound treatment 0.0071 0.00706 0.96 0.0051 0.00506 0.74 1.1993 0.992 3063559 Maybridge4_001279 CCC1CSc2nc3ccsc3c(=O)n12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K04 compound treatment -0.0049 -0.00494 -0.67 -0.0049 -0.00494 -0.72 -0.9825 -0.9993 3178336 Maybridge4_001280 FC(F)(F)c1cccc(c1)N2CCN(CC2)C3=Cc4ccccc4CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K05 compound treatment -0.0059 -0.00594 -0.8 -0.009 -0.00897 -1.31 -1.4946 -0.9725 3063560 Maybridge4_001281 FC(F)(F)c1ccnc(S)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K06 compound treatment 0.0051 0.00506 0.69 -0.0019 -0.00194 -0.28 0.2847 0.3839 3178337 Maybridge4_001282 COC(=O)c1ccc(n1C)S(=O)(=O)Nc2ccc(cc2)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K07 compound treatment -0.0069 -0.0069 -0.93 0.004 0.00399 0.58 -0.2476 -0.2248 1176274 Maybridge4_001283 CC1CC(CC(C)(C)C1)NC(=S)NC2CC3CC2C=C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K08 compound treatment -0.0149 -0.0149 -2.02 0.001 9.94E-4 0.15 -1.3233 -0.6545 1427567 Maybridge4_001284 Cc1ccc(C)n1c2ccc(cc2)C3(O)CCSc4ccccc43 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K09 compound treatment 0.0291 0.0291 3.94 0.036 0.036 5.26 6.5047 0.9899 1358302 Maybridge4_001285 CC(C)(C)OC(=O)N1CCC(CC1)c2nc(cs2)c3ccc(Cl)s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K10 compound treatment 0.0071 0.00711 0.96 0.0061 0.00606 0.89 1.3074 0.9991 1583408 Maybridge4_001286 COc1ccccc1CCNS(=O)(=O)c2ccc(C(=O)O)n2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K11 compound treatment 0.0101 0.0101 1.37 0.011 0.011 1.61 2.103 0.9968 3178338 Maybridge4_001287 OC1(CCN(CC1)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K12 compound treatment 0.0091 0.00911 1.23 0.0041 0.00406 0.59 1.2922 0.9438 3063561 Maybridge4_001288 OC1(NC(=O)c2cnn(c2C(F)(F)F)c3ccccc3)C(=O)c4ccccc4C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K13 compound treatment 0.0051 0.00511 0.69 0.0011 0.00105 0.15 0.5984 0.8438 3178339 Maybridge4_001289 COc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1OC3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K14 compound treatment 0.0051 0.00511 0.69 0.0041 0.00406 0.59 0.9093 0.9971 1513815 Maybridge4_001290 CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K15 compound treatment 0.0081 0.00811 1.1 0.0051 0.00506 0.74 1.2998 0.9815 1269818 Maybridge4_001291 Cc1cc(NS(=O)(=O)c2ccc(NCN3C(=O)c4ccccc4C3=O)cc2)no1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K16 compound treatment 0.0061 0.00606 0.82 0.0041 0.00406 0.59 1.0003 0.9874 3178340 Maybridge4_001292 CC(C)NC(=O)CSc1nnc(c2ccc(cc2)C(C)(C)C)n1c3ccc4OCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K17 compound treatment -0.0019 -0.00194 -0.26 -0.0019 -0.00194 -0.28 -0.3854 -0.9993 1222771 Maybridge4_001293 NC(=O)C1CCN(CC(O)COc2ccc(F)cc2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K18 compound treatment 0.0051 0.00506 0.69 0.002 0.00202 0.3 0.6938 0.9294 1223041 Maybridge4_001294 CC(=O)Nc1cccc(c1)n2nnc(SCc3cc(Cl)cc4COCOc34)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K19 compound treatment 0.0161 0.0161 2.18 0.016 0.016 2.34 3.1939 0.9994 1546521 Maybridge4_001295 COc1ccc2[nH]c(cc2c1)C(=O)N3CCC(Cc4ccccc4)CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K20 compound treatment 0.0051 0.00506 0.69 0.008 0.00802 1.17 1.3137 0.9673 1729108 Maybridge4_001296 Cc1oc(cc1c2nc(no2)c3ccc(F)cc3)S(=O)(=O)N4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K21 compound treatment 0.002 0.002 0.27 0.009 0.00899 1.31 1.121 0.8354 3178447 Maybridge4_001297 Cc1ccc(C)n1c2nn(c3cccc(F)c23)S(=O)(=O)c4cccc(c4)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K22 compound treatment 0.039 0.039 5.28 0.036 0.036 5.26 7.4523 1.0 1411945 Maybridge4_001298 Cc1ccc(Oc2ncccc2NS(=O)(=O)c3ccc(s3)c4ccccn4)c5CCCc51 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K23 mock treatment 1.0E-4 6.28E-5 0.01 0.0011 0.00106 0.16 0.116 0.7446 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 K24 positive control -0.0899 -0.0899 -12.17 -0.093 -0.093 -13.59 -18.2144 -0.9985 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L01 compound treatment 0.0011 0.00106 0.14 0.0011 0.00106 0.16 0.2117 0.9992 3178448 Maybridge4_001299 COCc1cc(O)nc(SCC(=O)c2ccccc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L02 compound treatment 0.0061 0.00606 0.82 0.0051 0.00506 0.74 1.1036 0.9987 3063562 Maybridge4_001300 Fc1ccc(cc1)S(=O)(=O)N2CCCN(CC2)c3nccc(n3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L03 compound treatment -0.0059 -0.00594 -0.8 -0.0089 -0.00894 -1.31 -1.4915 -0.9728 3178449 Maybridge4_001301 Nc1nc(SCC(=O)c2cc(no2)c3ccccc3)ncc1C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L04 compound treatment 0.0021 0.00206 0.28 0.0041 0.00406 0.59 0.6174 0.9408 1497829 Maybridge4_001302 CCCNC(=O)Nc1cc(ccc1O)S(=O)(=O)CC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L05 compound treatment 0.0051 0.00506 0.69 0.0041 0.00406 0.59 0.9046 0.9975 1614464 Maybridge4_001303 OC(CN(CCN1CCNC1=O)CC(O)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L06 compound treatment -0.0249 -0.0249 -3.37 -0.034 -0.034 -4.97 -5.8966 -0.9821 1416766 Maybridge4_001304 Clc1ccc2scc(CNS(=O)(=O)c3cc(cs3)S(=O)(=O)c4ccccc4)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L07 compound treatment -9.0E-4 -8.97E-4 -0.12 -0.005 -0.00501 -0.73 -0.603 -0.8134 3063563 Maybridge4_001305 O=C(Nc1ccc2COC(=O)c2c1)c3cc4ccccc4s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L08 compound treatment -0.0029 -0.0029 -0.39 -0.0039 -0.00394 -0.58 -0.6839 -0.9826 3178450 Maybridge4_001306 Cc1cc(NC(=O)NCCNc2ncccc2C(F)(F)F)c(o1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L09 compound treatment 0.0041 0.00406 0.55 0.0021 0.00206 0.3 0.6022 0.96 3178451 Maybridge4_001307 FC(F)(F)c1ccnc(n1)N2CCN(CCNC(=O)c3cccs3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L10 compound treatment 0.002 0.002 0.27 0.003 0.00299 0.44 0.5011 0.9735 3063564 Maybridge4_001308 O=C(CSc1nccc(n1)c2cccs2)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L11 compound treatment -0.024 -0.024 -3.25 -0.026 -0.026 -3.8 -4.9839 -0.997 1340769 Maybridge4_001309 Cc1c(csc1C(=O)NC2CCN(Cc3ccccc3)CC2)S(=O)(=O)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L12 compound treatment -0.022 -0.022 -2.98 -0.02 -0.02 -2.92 -4.1726 -1.0 1452839 Maybridge4_001310 Clc1cccc(Oc2ccccc2)c1CNC(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L13 compound treatment 0.0041 0.00406 0.55 0.0011 0.00106 0.16 0.4989 0.8728 1545947 Maybridge4_001311 Cc1ccc(cc1)S(=O)(=O)NC(=O)OCCn2ncc3ccccc3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L14 compound treatment 0.0081 0.00806 1.09 0.006 0.00602 0.88 1.3942 0.9943 1335669 Maybridge4_001312 O=C(Nc1ccccc1)Nc2ccccc2C(=O)NCC3CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L15 compound treatment 0.004 0.004 0.54 0.0 -5.56E-6 0.0 0.3826 0.706 1301958 Maybridge4_001313 O=C1NCCN1CCNc2cccc(C#N)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L16 compound treatment 0.0031 0.00306 0.41 1.0E-4 6.44E-5 0.01 0.2998 0.723 1237826 Maybridge4_001314 OC(=O)c1cccc(NC(=O)c2nccnc2C(=O)O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L17 compound treatment -0.0149 -0.0149 -2.02 -0.018 -0.018 -2.63 -3.2863 -0.9914 1167798 Maybridge4_001315 CCOC(=O)C1CCN(CC1)c2ccccc2CN3CCCc4cc(C)ccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L18 compound treatment 0.0051 0.0051 0.69 -0.001 -0.00101 -0.15 0.3846 0.5445 1532681 Maybridge4_001316 O=C(NCC1CC1)c2ccccc2NS(=O)(=O)c3cccc4nonc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L19 compound treatment 0.0031 0.00306 0.41 1.0E-4 5.64E-5 0.01 0.299 0.721 3178452 Maybridge4_001317 COc1ccc(OCCNC(=O)c2nccnc2C(=O)O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L20 compound treatment 0.0041 0.00411 0.56 0.0021 0.00206 0.3 0.607 0.9586 3063588 Maybridge4_001318 OC(=O)COCC(=O)Nc1ccc(cc1)n2ccc(n2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L21 compound treatment 0.0021 0.00211 0.29 1.0E-4 6.44E-5 0.01 0.2089 0.73 1125657 Maybridge4_001319 NC(=O)C1CCN(CC1)C(=O)Nc2cc3ccccc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L22 compound treatment -0.047 -0.047 -6.36 -0.035 -0.035 -5.11 -8.1155 -0.9941 3063589 Maybridge4_001320 Cc1ccc(cc1)S(=O)(=O)CCSCc2csc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L23 mock treatment -0.0019 -0.00194 -0.26 -9.0E-4 -9.39E-4 -0.14 -0.2824 -0.9543 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 L24 positive control -0.089 -0.089 -12.05 -0.094 -0.094 -13.74 -18.2316 -0.9979 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M01 compound treatment -0.015 -0.015 -2.03 -0.01 -0.01 -1.46 -2.4694 -0.987 1132483 Maybridge4_001321 N(c1ccccc1)c2ncnc3cc(sc23)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M02 compound treatment 0.0071 0.00706 0.96 0.0041 0.00406 0.59 1.096 0.9738 1732345 Maybridge4_001322 OC(=O)CSCC(=O)N1CCN(CC1)S(=O)(=O)c2cc(Cl)cc(Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M03 compound treatment 0.0051 0.00506 0.69 0.0031 0.00306 0.45 0.8012 0.9787 1627433 Maybridge4_001323 NCCNC(=O)Cc1ccc(O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M04 compound treatment -0.0069 -0.0069 -0.93 -0.014 -0.014 -2.05 -2.1072 -0.9368 1237825 Maybridge4_001324 O=C(Nc1nc2ccccc2c(=O)s1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M05 compound treatment -0.0699 -0.0699 -9.46 -0.062 -0.062 -9.06 -13.0971 -0.9998 1700739 Maybridge4_001325 OC(CSc1cccs1)CSc2ccccc2NC(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M06 compound treatment 0.0071 0.00706 0.96 0.0031 0.00306 0.45 0.9927 0.9402 1271443 Maybridge4_001326 COC(=O)c1ccc(n1C)S(=O)(=O)Nc2ccsc2C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M07 compound treatment 0.002 0.002 0.27 0.006 0.00599 0.88 0.811 0.8846 3063590 Maybridge4_001327 S=C(NC(Cc1ccccc1)c2ccccc2)NC3CC4CC3C=C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M08 compound treatment 0.009 0.009 1.22 0.023 0.023 3.36 3.2375 0.9059 1434508 Maybridge4_001328 Fc1ccc2[nH]cc(CCCN3CCN(CC3)c4nc5cc(Cl)ccc5s4)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M09 compound treatment 0.0051 0.00506 0.69 0.0011 0.00106 0.16 0.5946 0.8461 1293074 Maybridge4_001329 COC(=O)c1cc(oc1C)S(=O)(=O)Nc2nn(C)c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M10 compound treatment -0.034 -0.034 -4.6 -0.031 -0.031 -4.53 -6.4578 -1.0 1681613 Maybridge4_001330 O=C(NCc1ccc2OCOc2c1)c3cc4ccccc4s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M11 compound treatment -0.014 -0.014 -1.89 -0.02 -0.02 -2.92 -3.4068 -0.978 1565655 Maybridge4_001331 CC(C)(C)c1ccc(cc1)S(=O)(=O)N2CCC(O)(CC2)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M12 compound treatment 0.0061 0.00606 0.82 -0.0019 -0.00194 -0.28 0.3804 0.4382 1050571 Maybridge4_001332 OC(=O)CCc1cccnc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M13 compound treatment 0.0061 0.00611 0.83 -9.0E-4 -9.36E-4 -0.14 0.4885 0.5824 1126449 Maybridge4_001333 COc1ccc(NC(=O)C2CCCCC2)cc1OC3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M14 compound treatment 0.0041 0.00411 0.56 -9.0E-4 -9.36E-4 -0.14 0.297 0.5181 1537113 Maybridge4_001334 CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2ccc3OCCOc3c2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M15 compound treatment 0.0231 0.0231 3.13 0.006 0.00599 0.88 2.8308 0.8716 1458162 Maybridge4_001335 CC(C)(C)c1ccc(NC(=O)c2ccc(cc2)N3C(=O)CSCC3=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M16 compound treatment 0.0081 0.00811 1.1 -0.0019 -0.00194 -0.28 0.5766 0.5084 1342126 Maybridge4_001336 NC(=O)NC(=O)Cc1nc2ccccc2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M17 compound treatment -0.0229 -0.0229 -3.1 -0.025 -0.025 -3.65 -4.7753 -0.9967 1668027 Maybridge4_001337 OC(CNC1Cc2ccccc2C1)COc3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M18 compound treatment 0.0071 0.0071 0.96 0.0011 0.00106 0.16 0.7899 0.8109 3063591 Maybridge4_001338 OC(=O)CSc1nc2cccnc2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M19 compound treatment -0.0019 -0.00194 -0.26 -0.008 -0.00797 -1.16 -1.0084 -0.8452 1290479 Maybridge4_001339 NC(=O)C1CCN(CC(O)COc2ccc3OCOc3c2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M20 compound treatment 0.0031 0.00306 0.41 0.0011 0.00106 0.16 0.4032 0.9104 1132021 Maybridge4_001340 COC(=O)c1scc(C)c1NS(=O)(=O)c2ccc3OCCc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M21 compound treatment 0.0331 0.0331 4.48 0.03 0.03 4.38 6.2677 0.9999 1157417 Maybridge4_001341 COc1ccc(cc1OC)S(=O)(=O)n2nc(n3c(C)ccc3C)c4c(F)cccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M22 compound treatment 0.0071 0.00706 0.96 0.0041 0.00406 0.59 1.096 0.9738 1722963 Maybridge4_001342 Cc1nc(cn1C)S(=O)(=O)N2CCC(CC2)NC(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M23 mock treatment 0.0031 0.00306 0.41 1.0E-4 6.44E-5 0.01 0.2998 0.723 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 M24 positive control -0.091 -0.091 -12.32 -0.094 -0.094 -13.74 -18.423 -0.9985 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N01 compound treatment -0.0069 -0.00694 -0.94 0.0031 0.00306 0.45 -0.3475 -0.334 1329289 Maybridge4_001343 OC(=O)c1ccccc1C(=O)NCCN2CCNC2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N02 compound treatment 0.008 0.00805 1.09 0.006 0.00602 0.88 1.3933 0.9944 3178453 Maybridge4_001344 FC(F)(F)c1ccnc(n1)N2CCCN(CC2)S(=O)(=O)c3cccc4nonc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N03 compound treatment 0.0101 0.0101 1.37 0.001 9.94E-4 0.15 1.0698 0.7779 1118431 Maybridge4_001345 CCOC(=O)c1cc(NC(=O)CC(C)(C)CC(=O)O)ccc1N2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N04 compound treatment 1.0E-4 6.28E-5 0.01 -0.0049 -0.00494 -0.72 -0.5039 -0.6987 1615128 Maybridge4_001346 CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N05 compound treatment -0.0029 -0.00294 -0.4 -0.006 -0.00597 -0.87 -0.8975 -0.9368 3178454 Maybridge4_001347 Cc1nc(cn1C)S(=O)(=O)NCCNc2ccc(nn2)c3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N06 compound treatment 0.0011 0.00106 0.14 -0.003 -0.00301 -0.44 -0.2088 -0.4518 3063592 Maybridge4_001348 FC(F)(F)c1ccc(cc1)S(=O)(=O)Nc2ccc3COC(=O)c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N07 compound treatment -0.009 -0.009 -1.22 -0.011 -0.011 -1.61 -1.9983 -0.9906 1059288 Maybridge4_001349 O=C1NC(Nc2ccccc12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N08 compound treatment -0.0129 -0.0129 -1.75 -0.009 -0.00901 -1.32 -2.165 -0.9903 3063593 Maybridge4_001350 Cc1cc(NC(=O)Nc2ccccc2)c(o1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N09 compound treatment 0.0021 0.00206 0.28 -0.0029 -0.00295 -0.43 -0.1069 -0.2083 3178455 Maybridge4_001351 COc1cccc(c1)C(=O)NCCN2CCN(CC2)c3nccc(n3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N10 compound treatment 0.0051 0.00506 0.69 1.0E-4 6.44E-5 0.01 0.4913 0.7168 1126742 Maybridge4_001352 Cc1cc(NC(=O)CCCC(=O)O)n(C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N11 compound treatment 0.0201 0.0201 2.72 0.017 0.017 2.48 3.6801 0.999 1374549 Maybridge4_001353 COc1ccccc1C2CCN(CC2)C(=O)c3scc(c3C)S(=O)(=O)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N12 compound treatment 0.0191 0.0191 2.59 0.02 0.02 2.92 3.8944 0.9982 1540730 Maybridge4_001354 Cc1oc(cc1C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N13 compound treatment 0.0021 0.00206 0.28 -0.0049 -0.00494 -0.72 -0.3125 -0.4041 1417640 Maybridge4_001355 O=C(Nc1cccc2ccccc12)OCCn3ncc4ccccc4c3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N14 compound treatment -0.0019 -0.00194 -0.26 -0.0059 -0.00594 -0.87 -0.7987 -0.8815 1318344 Maybridge4_001356 COC(=O)c1sccc1S(=O)(=O)Nc2ccc3OCCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N15 compound treatment 0.0011 0.00106 0.14 0.0021 0.00206 0.3 0.315 0.9426 3178549 Maybridge4_001357 FC(F)(F)Oc1ccc(NC(=S)NCCN2CCNC2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N16 compound treatment 0.0041 0.00411 0.56 1.0E-4 6.44E-5 0.01 0.4004 0.719 1460315 Maybridge4_001358 COc1ccc(OCC(O)CNC(=O)c2cc(nn2C)C(C)(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N17 compound treatment -0.018 -0.018 -2.44 -0.025 -0.025 -3.65 -4.3063 -0.9806 1196797 Maybridge4_001359 CCCc1c(cnn1c2ccccc2)C(=O)NC3CCN(Cc4ccccc4)CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N18 compound treatment -0.008 -0.00799 -1.08 -0.004 -0.00401 -0.59 -1.1784 -0.9584 3178550 Maybridge4_001360 COc1cc(OCc2ccccc2)ccc1CN3CCN(CC3)c4ccc(cn4)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N19 compound treatment -0.017 -0.017 -2.3 -0.018 -0.018 -2.63 -3.4873 -0.9978 1300856 Maybridge4_001361 O=C(NC1Cc2ccccc2C1)Nc3cc4ccccc4s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N20 compound treatment 0.0041 0.00406 0.55 0.0041 0.00406 0.59 0.8088 0.9993 1617412 Maybridge4_001362 OC(=O)CC(CC(=O)N1CCN(CC1)C(=O)c2ccco2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N21 compound treatment 0.0381 0.0381 5.16 0.022 0.022 3.21 5.9198 0.9741 1534103 Maybridge4_001363 OC(COc1ccc(cc1)c2csnn2)CN3CCN(CC3)C(c4ccccc4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N22 compound treatment -0.031 -0.031 -4.2 -0.015 -0.015 -2.19 -4.5175 -0.9542 3063594 Maybridge4_001364 Clc1ccc(c(Cl)c1)S(=O)(=O)CCSCc2csc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N23 mock treatment -9.0E-4 -9.35E-4 -0.13 -0.0019 -0.00195 -0.28 -0.2905 -0.9336 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 N24 positive control -0.0909 -0.0909 -12.31 -0.094 -0.094 -13.74 -18.4134 -0.9985 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O01 compound treatment -9.0E-4 -9.37E-4 -0.13 -9.0E-4 -9.36E-4 -0.14 -0.1864 -0.9993 1379542 Maybridge4_001365 CC(C)(C)c1cc2ncnc(N3CCCCC3)c2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O02 compound treatment -0.0029 -0.00294 -0.4 -0.0049 -0.00494 -0.72 -0.7911 -0.9606 1268570 Maybridge4_001366 Cc1cc(OCC(=O)N(C2CCCCC2)c3ccccc3)c4ccccc4n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O03 compound treatment -0.0029 -0.00294 -0.4 -0.0059 -0.00595 -0.87 -0.8954 -0.9373 3063595 Maybridge4_001367 FC(F)(F)c1ccn(n1)S(=O)(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O04 compound treatment 0.0722 0.0722 9.77 0.003 0.00299 0.44 7.221 0.738 1471781 Maybridge4_001368 Cc1csc2c(=O)sc(NC(=O)c3cccs3)nc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O05 compound treatment -9.0E-4 -9.37E-4 -0.13 -0.0019 -0.00194 -0.28 -0.2897 -0.9346 3178551 Maybridge4_001369 COC(=O)c1cn(Cc2ccc(Cl)cc2)cc(F)c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O06 compound treatment -0.0039 -0.00394 -0.53 -0.0049 -0.00494 -0.72 -0.8868 -0.9889 1122209 Maybridge4_001370 COC(=O)c1ccc(n1C)S(=O)(=O)N2CCCN(Cc3ccccc3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O07 compound treatment -0.0019 -0.00194 -0.26 -9.0E-4 -9.36E-4 -0.14 -0.2821 -0.9539 1177633 Maybridge4_001371 CC(C)(CCO)NC(=S)NC1CC2CC1C=C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O08 compound treatment -0.0019 -0.00194 -0.26 -0.0019 -0.00194 -0.28 -0.3854 -0.9993 1162225 Maybridge4_001372 CCNC(=O)c1c(C)onc1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O09 compound treatment -9.0E-4 -9.37E-4 -0.13 -0.0019 -0.00194 -0.28 -0.2897 -0.9346 3063596 Maybridge4_001373 Cc1csc2c(NCCCN3CCOCC3)ncnc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O10 compound treatment -0.0129 -0.0129 -1.75 -0.012 -0.012 -1.75 -2.475 -1.0 3178552 Maybridge4_001374 COc1ccc(cc1)c2cc(C(=O)Nc3ccc(F)cc3)c(o2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O11 compound treatment -0.0069 -0.00694 -0.94 -0.0079 -0.00794 -1.16 -1.4839 -0.9945 3063597 Maybridge4_001375 Fc1ccc(cc1)S(=O)(=O)N2CCN=C(C=C2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O12 compound treatment -0.0059 -0.00589 -0.8 -0.005 -0.00497 -0.73 -1.0766 -0.9989 1566889 Maybridge4_001376 O=C(Nc1ccc2OCCOc2c1)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O13 compound treatment 0.0011 0.00111 0.15 -9.0E-4 -9.36E-4 -0.14 0.0099 0.0485 3178553 Maybridge4_001377 CC(=O)Nc1c(c(nn1C)C(F)(F)F)c2cccc(c2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O14 compound treatment 0.0031 0.00306 0.41 -9.0E-4 -9.36E-4 -0.14 0.1965 0.4501 1314147 Maybridge4_001378 CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cc(Cl)sc2Cl)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O15 compound treatment 0.0031 0.00306 0.41 -0.0029 -0.00294 -0.43 -0.0101 -0.0169 1617882 Maybridge4_001379 OC(=O)CC1(CC(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4)CCCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O16 compound treatment 0.0141 0.0141 1.91 0.012 0.012 1.75 2.5892 0.9991 3063620 Maybridge4_001380 Cc1nc(nc(SCC(=O)c2ccc(F)cc2)c1Cl)c3ccccn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O17 compound treatment 1.0E-4 6.28E-5 0.01 -0.0019 -0.00195 -0.28 -0.195 -0.6857 1499688 Maybridge4_001381 NC(=O)C1CCN(Cn2nnc3ccccc23)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O18 compound treatment 0.0031 0.00306 0.41 -0.0029 -0.00294 -0.43 -0.0101 -0.0169 1432924 Maybridge4_001382 COc1ccc(CCNC(=O)c2cc3ccccc3s2)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O19 compound treatment 0.008 0.00805 1.09 0.007 0.00699 1.02 1.4935 0.9995 1075902 Maybridge4_001383 COc1ccccc1NC(=O)Nc2ccccc2OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O20 compound treatment -0.007 -0.007 -0.95 -0.007 -0.00701 -1.02 -1.3936 -0.9993 3063621 Maybridge4_001384 Fc1ccc(cc1)S(=O)(=O)CCN2CCN=C(C=C2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O21 compound treatment -0.007 -0.00699 -0.95 -0.01 -0.00997 -1.46 -1.6985 -0.9782 1600262 Maybridge4_001385 O=C(CC1(CC2CC3CC(C2)C1)C3)NCc4ccc5OCOc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O22 compound treatment 0.0021 0.00206 0.28 1.0E-4 5.64E-5 0.01 0.2033 0.7277 1226207 Maybridge4_001386 OC(=O)CCn1nc(ccc1=O)c2ccc(F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O23 mock treatment -9.0E-4 -9.37E-4 -0.13 -0.0059 -0.00594 -0.87 -0.703 -0.802 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 O24 positive control -0.091 -0.091 -12.32 -0.095 -0.095 -13.88 -18.5263 -0.9982 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P01 compound treatment -0.0019 -0.00194 -0.26 -0.0049 -0.00494 -0.72 -0.6954 -0.9062 1550189 Maybridge4_001387 Cc1ccc(cc1)C(=O)NCCN2CCNC2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P02 compound treatment -0.012 -0.012 -1.62 -0.005 -0.00501 -0.73 -1.6656 -0.9351 3178554 Maybridge4_001388 Cc1ccsc1CNC(=O)Nc2ccc(cc2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P03 compound treatment -0.03 -0.03 -4.06 -0.027 -0.027 -3.95 -5.6616 -0.9999 3063622 Maybridge4_001389 CCOC(=O)C(C#N)C1C(=C(N)Oc2c(C)cc(Cl)cc12)C(=O)OCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P04 compound treatment -0.0429 -0.0429 -5.81 -0.029 -0.029 -4.24 -7.1031 -0.988 1160881 Maybridge4_001390 COC(=O)c1sccc1c2ccc(CN3CCCc4cc(OC)ccc34)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P05 compound treatment -0.0029 -0.00294 -0.4 -0.0029 -0.00294 -0.43 -0.5845 -0.9993 1537339 Maybridge4_001391 COC(=O)c1sccc1S(=O)(=O)NC2CCS(=O)(=O)C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P06 compound treatment 1.0E-4 6.28E-5 0.01 -0.0029 -0.00294 -0.43 -0.2973 -0.693 3178555 Maybridge4_001392 O=C1OCc2ccc(NS(=O)(=O)c3ccccc3C#N)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P07 compound treatment -0.0239 -0.0239 -3.24 -0.026 -0.026 -3.8 -4.9744 -0.9968 1343805 Maybridge4_001393 O=C(NC1CCN(Cc2ccccc2)CC1)Nc3cc4ccccc4s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P08 compound treatment -0.001 -9.97E-4 -0.14 0.003 0.00299 0.44 0.2139 0.4672 3063623 Maybridge4_001394 Cc1cc(NC(=O)NCc2ccccc2)c(o1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P09 compound treatment -0.003 -0.003 -0.41 -0.001 -0.00101 -0.15 -0.3908 -0.9056 3178556 Maybridge4_001395 FC(F)(F)c1ccnc(n1)N2CCN(CCNC(=O)c3ccc(Cl)cc3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P10 compound treatment -0.029 -0.029 -3.93 -0.035 -0.035 -5.11 -6.3924 -0.9915 1315475 Maybridge4_001396 Cc1oc(cc1C(=O)NCc2csc3ccc(Cl)cc23)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P11 compound treatment -0.007 -0.007 -0.95 -0.001 -0.00101 -0.15 -0.7737 -0.8071 1707754 Maybridge4_001397 Cc1c(csc1C(=O)N2CCCc3cc(C)ccc23)S(=O)(=O)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P12 compound treatment -0.0189 -0.0189 -2.56 -0.016 -0.016 -2.34 -3.4626 -0.999 1437749 Maybridge4_001398 CC(C)c1ccc(NC(=O)c2cc(oc2C)C(C)(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P13 compound treatment -0.065 -0.065 -8.8 -0.066 -0.066 -9.64 -13.0413 -0.999 3178557 Maybridge4_001399 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ccc(COC(=O)c3cccs3)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P14 compound treatment 0.0011 0.0011 0.15 -0.002 -0.00201 -0.29 -0.1016 -0.3091 1200741 Maybridge4_001400 CC(C)(CC(=O)O)CC(=O)N1CCN(CC1)c2ncccc2C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P15 compound treatment -9.0E-4 -9.37E-4 -0.13 -0.0019 -0.00194 -0.28 -0.2897 -0.9346 1650074 Maybridge4_001401 CCOC(=O)c1ccc(NC(=S)NCCN2CCNC2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P16 compound treatment 0.0011 0.00106 0.14 1.0E-4 6.44E-5 0.01 0.1084 0.7518 1225431 Maybridge4_001402 COc1ccc(OCC(O)CNC(=O)c2cccnc2Oc3ccc(Cl)cc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P17 compound treatment -0.0089 -0.00894 -1.21 -0.015 -0.015 -2.19 -2.4058 -0.9607 1670405 Maybridge4_001403 CCCc1c(cnn1c2ccccc2)C(=O)NC3Cc4ccccc4C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P18 compound treatment -0.0379 -0.0379 -5.13 -0.038 -0.038 -5.55 -7.5543 -0.9992 1600703 Maybridge4_001404 COc1cc(OCc2ccccc2)ccc1CN3CCC(CC3)C(=O)c4ccc(F)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P19 compound treatment -0.0059 -0.0059 -0.8 -0.008 -0.00801 -1.17 -1.3916 -0.9827 1497768 Maybridge4_001405 Fc1ccc(NC(=O)Nc2cc3ccccc3s2)c(F)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P20 compound treatment -0.012 -0.012 -1.62 -0.011 -0.011 -1.61 -2.2855 -1.0 1490941 Maybridge4_001406 Cc1nnsc1C(=O)NCc2c(Cl)cccc2Sc3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P21 compound treatment -0.02 -0.02 -2.71 -0.027 -0.027 -3.95 -4.7043 -0.9831 1271550 Maybridge4_001407 OC(CNCc1ccc2OCOc2c1)COc3ccc(cc3)c4csnn4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P22 compound treatment -0.0099 -0.00994 -1.35 -0.0119 -0.0119 -1.74 -2.1813 -0.9919 3063624 Maybridge4_001408 CC1(C)CCc2cc(CN3CCN(CC3)c4ncc(cc4Cl)C(F)(F)F)ccc2O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P23 mock treatment -0.008 -0.00795 -1.08 -0.0069 -0.00695 -1.01 -1.4783 -0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2052 P24 positive control -0.0909 -0.0909 -12.31 -0.095 -0.095 -13.88 -18.5168 -0.9982 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A01 compound treatment 0.0106 0.0106 1.43 0.0089 0.0089 1.3 1.9342 0.9988 3178236 Maybridge4_002113 CCOC(=O)c1c(C)n[nH]c1/N=C/c2ccc(OC)c(OC)c2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A02 compound treatment 0.0084 0.0084 1.14 0.0029 0.0029 0.42 1.1037 0.9095 3178237 Maybridge4_002114 CS/C(=C(/C#N)\S(=O)(=O)c1ccc(Cl)cc1)/NC2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A03 compound treatment 0.0055 0.0055 0.74 0.0039 0.00387 0.57 0.9264 0.9908 1739670 Maybridge4_002115 O=C(C(C(=O)N1CCCCC1)C2(CC3CC4CC(C3)C2)C4)N5CCCCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A04 compound treatment 0.0026 0.00255 0.35 0.0059 0.00587 0.86 0.8506 0.92 3178238 Maybridge4_002116 CSc1c(C#N)c(nn1C)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A05 compound treatment 0.0065 0.0065 0.88 0.0089 0.00887 1.3 1.5387 0.9822 3063681 Maybridge4_002117 CN(C)c1nc(O)nc(n1)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A06 compound treatment 0.0136 0.0136 1.84 0.0139 0.0139 2.03 2.738 0.9988 3178239 Maybridge4_002118 CN1c2ccccc2C(=O)/C(=C\Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)/S1(=O)=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A07 compound treatment -0.0045 -0.0045 -0.61 0.0019 0.0019 0.28 -0.2344 -0.3502 1532269 Maybridge4_002119 COc1cc2CCN=C(c3ccccc3NC(=O)c4cccc(Cl)c4)c2cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A08 compound treatment 0.0096 0.0096 1.3 0.0179 0.0179 2.62 2.7684 0.9479 1424615 Maybridge4_002120 CCCS(=O)(=O)C1=C(N)OC(=C(C#N)C1c2ccc(Cl)cc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A09 compound treatment 0.0196 0.0196 2.65 0.0199 0.0199 2.91 3.9322 0.999 1227957 Maybridge4_002121 Cc1cc(N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3)n(C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A10 compound treatment 0.0475 0.0475 6.43 0.0709 0.0709 10.36 11.8721 0.9737 3063685 Maybridge4_002122 CS/C(=C(/C#N)\C(=O)c1ccc(Cl)cc1)/NCC2CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A11 compound treatment 0.0025 0.0025 0.34 9.0E-4 8.7E-4 0.13 0.3292 0.9106 1505422 Maybridge4_002123 O=C(Nc1cc(nn1c2ccccc2)C3CC3)Nc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A12 compound treatment 0.0066 0.0066 0.89 0.0089 0.0089 1.3 1.5513 0.9832 3063686 Maybridge4_002124 CC(C)S(=O)(=O)/C(=C/Nc1ncccn1)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A13 compound treatment 5.0E-4 5.0E-4 0.07 0.0069 0.0069 1.01 0.7608 0.7529 1730851 Maybridge4_002125 Cc1ccc(cc1)C2C(=C(N)OC(=C2C#N)C3CC3)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A14 compound treatment 0.0075 0.0075 1.02 0.0089 0.00887 1.3 1.6344 0.9927 3063688 Maybridge4_002126 Cn1ccnc1S(=O)(=O)/C(=C/c2ccc3OCOc3c2)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A15 compound treatment 0.0075 0.0075 1.02 0.0099 0.0099 1.45 1.7408 0.985 1337308 Maybridge4_002127 CCOC(=O)c1cnc2n(C)nc(C3CC3)c2c1N4CCOCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A16 compound treatment 0.0105 0.0105 1.42 0.0119 0.0119 1.74 2.2346 0.995 3063690 Maybridge4_002128 Cc1cc(nc2c(Br)c(nn12)C(C)(C)C)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A17 compound treatment 0.0065 0.0065 0.88 0.0069 0.00687 1.0 1.332 0.9978 1574781 Maybridge4_002129 COc1c(Cl)scc1NC(=O)N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A18 compound treatment -0.048 -0.048 -6.5 -0.042 -0.042 -6.14 -8.9341 -0.9996 3063692 Maybridge4_002130 CSC(=C(C#N)C(=O)c1cccc(c1)C(F)(F)F)SC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A19 compound treatment -0.043 -0.043 -5.82 -0.023 -0.023 -3.36 -6.4924 -0.9659 3178240 Maybridge4_002131 Clc1ccccc1C(=O)C(=C2SCCCS2)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A20 compound treatment 0.0035 0.0035 0.47 9.0E-4 8.7E-4 0.13 0.425 0.8662 1150123 Maybridge4_002132 CC(C)CC(NC(=O)Cc1ccsc1)C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A21 compound treatment 0.0436 0.0436 5.9 0.0459 0.0459 6.71 8.9159 0.998 3063728 Maybridge4_002133 COc1cccc(c1)c2nc(N)nc(SC)c2C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A22 compound treatment 0.0414 0.0414 5.6 0.0339 0.0339 4.95 7.4655 0.9981 3178241 Maybridge4_002134 Fc1ccc(N/C=C(\C#N)/S(=O)(=O)Cc2ccco2)cc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A23 mock treatment 0.0065 0.0065 0.88 0.0059 0.00587 0.86 1.2287 0.9999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 A24 positive control -0.0946 -0.0946 -12.81 -0.0961 -0.0961 -14.04 -18.9842 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B01 compound treatment -0.0095 -0.0095 -1.29 -0.0171 -0.0171 -2.5 -2.6761 -0.9523 3178242 Maybridge4_002135 FC(F)(F)c1cc(CN/C=C(\C#N)/S(=O)(=O)Cc2ccco2)cc(c1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B02 compound treatment 0.0065 0.0065 0.88 0.0079 0.00787 1.15 1.4353 0.9913 3063731 Maybridge4_002136 COC(=O)c1ccc2C(=O)/C(=C/Nc3ccc(Cl)cc3)/S(=O)(=O)N(C)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B03 compound treatment -0.0145 -0.0145 -1.96 -0.0121 -0.0121 -1.77 -2.6381 -0.9986 3178243 Maybridge4_002137 CSc1sc(/C(=N\O)/C)c2CC(C)(C)C/C(=N/O)/c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B04 compound treatment 0.0265 0.0265 3.59 0.0359 0.0359 5.25 6.2458 0.9828 3063732 Maybridge4_002138 COC(=O)c1sc(SC)c(c1C)c2ccon2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B05 compound treatment 0.0114 0.0114 1.54 0.0349 0.0349 5.1 4.697 0.8816 3178244 Maybridge4_002139 Clc1ccc(Sc2ccccc2CN/C(=C(\N=C\c3cccs3)/C#N)/C#N)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B06 compound treatment 0.002 0.002 0.27 0.013 0.013 1.9 1.5346 0.7998 3063733 Maybridge4_002140 CN(C)/C=C/C(=O)c1ccc2OC(C)(C)CCc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B07 compound treatment -0.0314 -0.0314 -4.25 -0.0261 -0.0261 -3.81 -5.7023 -0.9985 1330787 Maybridge4_002141 Clc1ccc(cc1)C(=O)N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B08 compound treatment -0.0025 -0.0025 -0.34 0.0029 0.0029 0.42 0.0603 0.1113 3063734 Maybridge4_002142 Clc1ccc(cc1)S(=O)(=O)C(=C2SCCCCS2)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B09 compound treatment 0.0055 0.0055 0.74 0.0129 0.0129 1.88 1.8593 0.9174 1191188 Maybridge4_002143 CSc1scc2CCc3cn(nc3-c12)C(=O)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B10 compound treatment -0.0015 -0.0015 -0.2 0.0099 0.0099 1.45 0.8793 0.6019 1483249 Maybridge4_002144 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)S(=O)(=O)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B11 compound treatment 0.0353 0.0353 4.78 0.041 0.041 5.99 7.6151 0.9937 3178245 Maybridge4_002145 Cc1csc2sc(C(=O)c3ccc(Cl)cc3)c(C)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B12 compound treatment 0.0206 0.0206 2.79 0.0269 0.0269 3.93 4.7512 0.9859 3063735 Maybridge4_002146 FC(F)(F)c1cc(n2ncc(C(=O)NC(=S)Nc3ccccc3Cl)c2n1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B13 compound treatment 0.0116 0.0116 1.57 0.0169 0.0169 2.47 2.8565 0.9761 1629969 Maybridge4_002147 CCOC(=O)c1sc(SC)c-2c1CCc3cnc(SC)nc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B14 compound treatment 0.0015 0.0015 0.2 -1.0E-4 -1.2E-4 -0.02 0.1312 0.6438 3178246 Maybridge4_002148 CC(C)CSc1nnc(CSCc2nc(cs2)c3ccc(Cl)cc3)n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B15 compound treatment 0.03 0.03 4.06 0.004 0.004 0.58 3.2851 0.8006 1122221 Maybridge4_002149 Clc1ccc(cc1)C2CC(=CC(=S)S2)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B16 compound treatment 0.0035 0.0035 0.47 0.0079 0.00787 1.15 1.1482 0.9232 3063769 Maybridge4_002150 NNC(=O)c1ccc(CSc2ccc(cn2)C(F)(F)F)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B17 compound treatment 0.0085 0.0085 1.15 0.0119 0.0119 1.74 2.0432 0.9799 3178247 Maybridge4_002151 COC(=O)C1=C(CSC1)Nc2ccc(OC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B18 compound treatment 0.0036 0.0036 0.49 -0.0021 -0.0021 -0.31 0.1277 0.2217 3063773 Maybridge4_002152 CC(C)(C)SC(=O)c1cccnc1SCCS(=O)(=O)c2cccc(c2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B19 compound treatment -0.0246 -0.0246 -3.33 -0.0401 -0.0401 -5.86 -6.4978 -0.9642 3178248 Maybridge4_002153 Cc1csc2sc(/C=N/Cc3cccs3)c(C)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B20 compound treatment 0.0105 0.0105 1.42 0.0109 0.0109 1.59 2.1313 0.9984 1206852 Maybridge4_002154 CCOC(=O)c1cnc2n(C)nc(C)c2c1Sc3nnc(SC)s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B21 compound treatment 0.0302 0.0302 4.09 0.038 0.038 5.55 6.8169 0.9887 3178249 Maybridge4_002155 CS(=O)(=O)c1sc(C(=O)NC(=S)Nc2ccc(OC(F)(F)F)cc2)c3CCC=Cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B22 compound treatment -0.0135 -0.0135 -1.83 -0.0301 -0.0301 -4.4 -4.4021 -0.9243 3178341 Maybridge4_002156 CCOC(=O)CC1Sc2ccccc2N=C1SCC(=O)Nc3cccc(c3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B23 mock treatment 0.0025 0.0025 0.34 0.0019 0.00187 0.27 0.4325 0.9944 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 B24 positive control -0.0935 -0.0935 -12.66 -0.0961 -0.0961 -14.04 -18.8789 -0.9987 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C01 compound treatment 0.0035 0.0035 0.47 0.0059 0.00587 0.86 0.9415 0.9609 3063777 Maybridge4_002157 CCN(CC)C(=S)NC(=S)c1ccc(C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C02 compound treatment 0.0256 0.0256 3.47 0.0229 0.0229 3.35 4.8165 0.9998 3178342 Maybridge4_002158 COC(=O)c1ccccc1S(=O)(=O)/C(=C/Nc2nc(C)cc(C)n2)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C03 compound treatment 0.0035 0.0035 0.47 -0.0031 -0.00313 -0.46 0.0117 0.0178 1199477 Maybridge4_002159 CN(C1CCS(=O)(=O)C1)C(=O)COc2ccc(Oc3ccccc3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C04 compound treatment 0.0125 0.0125 1.69 0.0069 0.0069 1.01 1.9095 0.9694 3178343 Maybridge4_002160 CSc1c(C#N)c(nn1C(=O)C(C)(C)C)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C05 compound treatment -0.0205 -0.0205 -2.78 -0.0191 -0.0191 -2.79 -3.9357 -1.0 3063778 Maybridge4_002161 CS/C(=N/C(=N)Nc1ccc(Cl)cc1)/N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C06 compound treatment -0.0094 -0.0094 -1.27 0.0359 0.0359 5.25 2.8093 0.5205 3178344 Maybridge4_002162 Cc1c(csc1C(=O)Nc2ccc(F)cc2F)S(=O)(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C07 compound treatment 0.0066 0.00655 0.89 0.0139 0.0139 2.03 2.0631 0.931 1368486 Maybridge4_002163 OC(=O)c1ccccc1SCC(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C08 compound treatment 0.0045 0.0045 0.61 0.0079 0.00787 1.15 1.2439 0.9559 3178345 Maybridge4_002164 CNC(=S)Nc1cscc1S(=O)(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C09 compound treatment 0.0206 0.0206 2.79 0.0249 0.0249 3.64 4.5445 0.9914 3063810 Maybridge4_002165 Clc1cccc(NC(=S)NC(C#N)c2ccccc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C10 compound treatment 0.014 0.014 1.9 0.012 0.012 1.75 2.58 0.9992 3178346 Maybridge4_002166 CN(C)/C=C/C(=O)c1cnc2cc(C)nn2c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C11 compound treatment 0.0095 0.00955 1.29 0.0079 0.0079 1.15 1.7304 0.9984 1175106 Maybridge4_002167 Cc1c(nnc2cc(nn12)c3ccccc3)C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C12 compound treatment 0.0065 0.0065 0.88 0.0049 0.00487 0.71 1.1254 0.9945 3178347 Maybridge4_002168 COC(=O)c1scc(c1n2cccc2)S(=O)(=O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C13 compound treatment -5.0E-4 -5.0E-4 -0.07 0.0119 0.0119 1.74 1.1816 0.6791 1474680 Maybridge4_002169 NC1=C(C#N)C(C(=C(O1)C2CC2)C#N)c3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C14 compound treatment 0.0045 0.0045 0.61 0.0019 0.00187 0.27 0.624 0.9346 1123050 Maybridge4_002170 CC(C)S(=O)(=O)c1cscc1NC(=O)Nc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C15 compound treatment 0.0066 0.0066 0.89 0.0129 0.0129 1.88 1.9646 0.9418 1443948 Maybridge4_002171 O=c1c2CSCc2[nH]c3cc(nn13)c4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C16 compound treatment 0.0236 0.0236 3.19 0.0289 0.0289 4.22 5.245 0.9905 3063812 Maybridge4_002172 CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C17 compound treatment 0.0075 0.0075 1.02 0.0109 0.0109 1.59 1.8441 0.9764 1153510 Maybridge4_002173 COc1c(Cl)scc1NC(=O)N2CC(C)OC(C)C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C18 compound treatment 0.0056 0.0056 0.76 0.0079 0.0079 1.15 1.3523 0.9792 3063813 Maybridge4_002174 CS(=O)(=O)c1scc(c1C#N)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C19 compound treatment 0.0065 0.0065 0.88 0.0059 0.00587 0.86 1.2287 0.9999 3178348 Maybridge4_002175 CC(C)(C)c1ccc(cc1)c2n[nH]c(c2C#N)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C20 compound treatment 0.0046 0.0046 0.62 -0.0011 -0.0011 -0.16 0.3267 0.508 3178349 Maybridge4_002176 Cn1nc(cc1C(F)(F)F)c2ccc(s2)C(=O)Nc3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C21 compound treatment 0.0386 0.0386 5.23 0.0369 0.0369 5.39 7.5074 0.9999 3063814 Maybridge4_002177 COC(=O)c1sc(SC)c(C#N)c1c2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C22 compound treatment 0.0156 0.0156 2.11 0.0119 0.0119 1.74 2.7228 0.9953 3178350 Maybridge4_002178 CCN(CCS(=O)(=O)c1ccc(C)cc1)C(=O)c2ccc(s2)c3cc(nn3C)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C23 mock treatment 0.0015 0.0015 0.2 9.0E-4 8.75E-4 0.13 0.234 0.9752 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 C24 positive control -0.0925 -0.0925 -12.52 -0.0951 -0.0951 -13.9 -18.6799 -0.9987 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D01 compound treatment 0.0026 0.0026 0.35 0.0069 0.0069 1.01 0.9618 0.9007 3063815 Maybridge4_002179 Nc1nc(ncc1S(=O)(=O)Cc2ccco2)c3ccncc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D02 compound treatment 0.0066 0.00655 0.89 0.0069 0.0069 1.01 1.3399 0.998 3063818 Maybridge4_002180 CC(C)(C)S(=O)(=O)c1cnc(nc1N)c2cnccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D03 compound treatment -4.0E-4 -4.0E-4 -0.05 0.0019 0.0019 0.28 0.158 0.5587 3178351 Maybridge4_002181 Cc1csc2sc(COC(=O)Nc3ccccc3)c(C)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D04 compound treatment 0.0046 0.0046 0.62 9.0E-4 9.0E-4 0.13 0.5334 0.838 3178352 Maybridge4_002182 CSc1sc(C(=O)NN)c2CCCC3(SCCS3)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D05 compound treatment -0.0135 -0.0135 -1.83 -0.0171 -0.0171 -2.5 -3.059 -0.9882 3063851 Maybridge4_002183 CCOC(=O)c1sc(c2/C(=N\O)/CC(C)(C)Cc12)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D06 compound treatment 0.0175 0.0175 2.37 0.0189 0.0189 2.76 3.6279 0.9971 3178353 Maybridge4_002184 Cc1ccc(cc1)S(=O)(=O)CCSc2sc(C#N)c3CC(C)(C)CC(=O)c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D07 compound treatment 0.0046 0.0046 0.62 0.0109 0.0109 1.59 1.5665 0.9161 1145089 Maybridge4_002185 CSc1sc(C(=O)O)c-2c1S(=O)(=O)N(C)c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D08 compound treatment -0.0206 -0.0206 -2.79 -0.0111 -0.0111 -1.62 -3.1187 -0.9667 3178354 Maybridge4_002186 FC(F)(F)c1cccc(c1)C(=O)C(=C2SCCCCS2)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D09 compound treatment -0.0645 -0.0645 -8.73 -0.0571 -0.0571 -8.34 -12.0736 -0.9997 3063853 Maybridge4_002187 Cn1nc(cc1C(F)(F)F)c2ccc(s2)S(=O)(=O)NCc3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D10 compound treatment 0.0096 0.0096 1.3 0.0079 0.0079 1.15 1.7352 0.9983 3178355 Maybridge4_002188 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)S(=O)(=O)c4cccc(c4)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D11 compound treatment -0.0226 -0.0226 -3.06 -0.0071 -0.0071 -1.04 -2.8969 -0.8967 3063854 Maybridge4_002189 CSc1sc(cc1S(=O)(=O)C(C)C)C(=O)Sc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D12 compound treatment 0.0122 0.0122 1.65 0.013 0.013 1.9 2.511 0.9976 3178356 Maybridge4_002190 CC1(C)CCc2cc(ccc2O1)c3ccnc(S)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D13 compound treatment -0.0095 -0.0095 -1.29 -0.0081 -0.0081 -1.18 -1.7462 -0.9991 3063856 Maybridge4_002191 Cc1c(Br)sc2sc(c(C)c12)c3nn(C)cc3Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D14 compound treatment 0.0384 0.0384 5.2 0.0239 0.0239 3.49 6.1451 0.9813 3178357 Maybridge4_002192 CSc1sc(Cl)c2CC(C)(C)C/C(=N/O)/c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D15 compound treatment 0.0156 0.0156 2.11 0.0139 0.0139 2.03 2.9294 0.9998 3178358 Maybridge4_002193 CC(C)NC(=O)CSc1nccc(n1)c2sc3sc(Br)c(C)c3c2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D16 compound treatment 0.005 0.005 0.68 0.005 0.005 0.73 0.9952 0.9993 3063857 Maybridge4_002194 Sc1nccc(n1)c2ccc3OCCc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D17 compound treatment 0.0025 0.0025 0.34 0.0069 0.00687 1.0 0.9491 0.896 3063858 Maybridge4_002195 COc1ccc(CSc2nnc(CSc3cccs3)n2C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D18 compound treatment 0.0036 0.0036 0.49 0.0089 0.0089 1.3 1.2642 0.9103 3178359 Maybridge4_002196 CS(=O)(=NS(=O)(=O)c1cccc2nsnc12)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D19 compound treatment 0.0086 0.00855 1.16 0.0109 0.0109 1.59 1.9446 0.9877 3178360 Maybridge4_002197 Cc1cc2ncc(c(C)n2n1)c3ccnc(SCCS(=O)(=O)c4ccccc4)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D20 compound treatment 0.0035 0.0035 0.47 0.0039 0.0039 0.57 0.738 0.9958 3063859 Maybridge4_002198 CC(C)C1Oc2c(cccc2N(CC(=O)O)C1=S)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D21 compound treatment 0.0045 0.0045 0.61 0.0049 0.00487 0.71 0.9339 0.997 3178361 Maybridge4_002199 CSc1nc(nc(c1C#N)c2ccc(OC(F)(F)F)cc2)c3cccnc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D22 compound treatment -0.0126 -0.0126 -1.71 -0.0131 -0.0131 -1.91 -2.5595 -0.9983 1139728 Maybridge4_002200 CCOC(=O)CC1Sc2ccccc2N=C1SCCS(=O)(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D23 mock treatment 5.0E-4 5.0E-4 0.07 9.0E-4 8.7E-4 0.13 0.1378 0.9564 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 D24 positive control -0.0915 -0.0915 -12.39 -0.0931 -0.0931 -13.6 -18.3775 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E01 compound treatment -5.0E-4 -5.0E-4 -0.07 -1.0E-4 -1.3E-4 -0.02 -0.0613 -0.8715 1149948 Maybridge4_002201 Clc1ccc(cc1)N2CCN(CC2)C3=Cc4ccccc4C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E02 compound treatment 0.0095 0.00955 1.29 0.0159 0.0159 2.32 2.5569 0.9617 3178362 Maybridge4_002202 COC(=O)c1ccccc1S(=O)(=O)/C(=C/Nc2nc(SC)nc(n2)C3CC3)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E03 compound treatment 0.0015 0.0015 0.2 0.0099 0.00987 1.44 1.1633 0.7988 3063320 Maybridge4_002203 CSc1nc(N)n(n1)c2cc(Cl)cc(Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E04 compound treatment 0.0114 0.0114 1.54 0.0159 0.0159 2.32 2.734 0.9803 3178363 Maybridge4_002204 CSc1n[nH]c(NC(=O)c2ccccc2Cl)c1S(=O)(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E05 compound treatment 0.0025 0.0025 0.34 0.0019 0.00187 0.27 0.4325 0.9944 1032087 Maybridge4_002205 Oc1ccnc(SCc2ccc(Cl)cc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E06 compound treatment 0.0335 0.0335 4.54 0.0269 0.0269 3.93 5.986 0.9975 3178364 Maybridge4_002206 CN1c2ccccc2C(=O)/C(=C\Nc3ncccn3)/S1(=O)=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E07 compound treatment 0.0025 0.0025 0.34 0.0099 0.00987 1.44 1.2591 0.85 3063324 Maybridge4_002207 CCN(CCC#N)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E08 compound treatment 0.0045 0.0045 0.61 0.0109 0.0109 1.59 1.5569 0.9131 1520456 Maybridge4_002208 CCOC(=O)NS(=O)(=O)c1ccccc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E09 compound treatment 0.0435 0.0435 5.89 9.0E-4 9.0E-4 0.13 4.2571 0.7227 1248613 Maybridge4_002209 O=c1cc([nH]c2cc(nn12)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E10 compound treatment 0.0065 0.0065 0.88 0.0059 0.00588 0.86 1.2297 0.9999 3178365 Maybridge4_002210 Cc1cccc(c1)c2n[nH]c(c2C#N)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E11 compound treatment 0.0145 0.0145 1.96 0.0099 0.0099 1.45 2.4109 0.9887 1374930 Maybridge4_002211 COc1cccc(c1)c2c(nnc3cc(nn23)c4ccccc4)C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E12 compound treatment 0.0104 0.0104 1.41 0.0199 0.0199 2.91 3.0516 0.9446 1289071 Maybridge4_002212 Clc1ccc(cc1)S(=O)(=O)CCSc2ccccc2NC(=O)c3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E13 compound treatment 0.014 0.014 1.9 0.017 0.017 2.48 3.0966 0.9911 1391332 Maybridge4_002213 COc1ccc(cc1)C2C(=C(N)OC(=C2C#N)C3CC3)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E14 compound treatment 0.0035 0.0035 0.47 0.0079 0.00787 1.15 1.1482 0.9232 3063326 Maybridge4_002214 Cc1nccc(n1)c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E15 compound treatment 0.0035 0.0035 0.47 0.0059 0.00587 0.86 0.9415 0.9609 3178456 Maybridge4_002215 Cn1nc(cc1N)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E16 compound treatment 0.0045 0.0045 0.61 0.0059 0.00587 0.86 1.0373 0.986 1540260 Maybridge4_002216 CC(C)S(=O)(=O)c1csc(NC(=O)N2CCCCC2)c1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E17 compound treatment 0.0095 0.0095 1.29 0.0069 0.0069 1.01 1.6223 0.9927 1698879 Maybridge4_002217 Nc1nc(ncc1S(=O)(=O)c2ccc(Cl)cc2)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E18 compound treatment 0.0125 0.0125 1.69 0.0029 0.0029 0.42 1.4962 0.8577 1598720 Maybridge4_002218 Clc1ccc(cc1)c2csc(S(=O)C3CCCCC3)c2C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E19 compound treatment 0.006 0.006 0.81 0.007 0.007 1.02 1.2976 0.9935 1438402 Maybridge4_002219 O=C(c1ccccc1)c2cnc3ccccn3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E20 compound treatment -0.0116 -0.0116 -1.57 -0.0111 -0.0111 -1.62 -2.2572 -0.9999 3178457 Maybridge4_002220 CN(C)c1scc(c1C#N)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E21 compound treatment 0.0194 0.0194 2.63 0.0269 0.0269 3.93 4.6363 0.9808 3178458 Maybridge4_002221 Cc1ccc(cc1)S(=O)(=O)/C(=C/Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E22 compound treatment -0.0375 -0.0375 -5.08 -0.0431 -0.0431 -6.3 -8.0426 -0.9943 1367919 Maybridge4_002222 O=S(=O)(Cc1ccco1)Cc2nc(cs2)c3ccc(cc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E23 mock treatment -5.0E-4 -5.0E-4 -0.07 -1.0E-4 -1.3E-4 -0.02 -0.0613 -0.8715 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 E24 positive control -0.0925 -0.0925 -12.52 -0.0951 -0.0951 -13.9 -18.6799 -0.9987 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F01 compound treatment -0.0035 -0.0035 -0.47 -0.0021 -0.0021 -0.31 -0.552 -0.9779 3063357 Maybridge4_002223 CNC(=O)c1cc(C#N)c(SC)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F02 compound treatment 0.0015 0.0015 0.2 0.0049 0.00487 0.71 0.6468 0.874 3178459 Maybridge4_002224 CSc1scc2CCc3cnc(SCC(=O)c4ccc(Cl)cc4)nc3-c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F03 compound treatment 0.0035 0.0035 0.47 0.0039 0.0039 0.57 0.738 0.9958 3063358 Maybridge4_002225 Cc1csc2sc(C(=O)Oc3ccc(Cl)cc3)c(C)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F04 compound treatment 0.0015 0.0015 0.2 0.0039 0.00387 0.57 0.5435 0.9045 3178460 Maybridge4_002226 Nc1nc(ncc1S(=O)(=O)c2ccc(cn2)C(F)(F)F)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F05 compound treatment -0.0075 -0.0075 -1.02 -0.0071 -0.0071 -1.04 -1.4515 -0.9999 3063359 Maybridge4_002227 CSc1sc(cc1c2nc(C)cs2)C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F06 compound treatment 0.0445 0.0445 6.02 0.0399 0.0399 5.83 8.3821 0.9999 3178461 Maybridge4_002228 CC(C)S(=O)(=O)c1cscc1NC(=O)c2ccc(s2)c3cc(nn3C)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F07 compound treatment 0.0035 0.0035 0.47 0.0089 0.0089 1.3 1.2546 0.9065 1693988 Maybridge4_002229 CS(=O)(=O)c1sc(C(=O)Nc2ccccc2Cl)c3CCC=Cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F08 compound treatment -0.0074 -0.0074 -1.0 0.0149 0.0149 2.18 0.8311 0.3468 3178462 Maybridge4_002230 CSc1sc(c2ccon2)c(c1C#N)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F09 compound treatment -0.0135 -0.0135 -1.83 -0.0031 -0.0031 -0.45 -1.6125 -0.8564 3178463 Maybridge4_002231 CC1(C)CC(=O)C=C(SCC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)S1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F10 compound treatment 0.0025 0.0025 0.34 0.0099 0.00987 1.44 1.2591 0.85 3063360 Maybridge4_002232 FC(F)(F)c1ccc(nc1)S(=O)(=O)Cc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F11 compound treatment 0.0015 0.0015 0.2 0.0079 0.00787 1.15 0.9567 0.8193 3178464 Maybridge4_002233 CS(=O)(=NS(=O)(=O)c1ccc(s1)c2ccccn2)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F12 compound treatment -5.0E-4 -5.0E-4 -0.07 0.0029 0.00287 0.42 0.2487 0.5854 3063362 Maybridge4_002234 C/S(=N\C(=O)Nc1ccc(Cl)cc1)/c2sc(Cl)c3CCCC(=O)c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F13 compound treatment -0.0025 -0.0025 -0.34 0.0029 0.00287 0.42 0.0572 0.1062 3178465 Maybridge4_002235 CS(=O)(=NC(=S)NC(=O)Oc1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F14 compound treatment 0.0015 0.0015 0.2 0.0079 0.00787 1.15 0.9567 0.8193 3063392 Maybridge4_002236 FC(F)(F)c1cnc(N2CCS(=NC(=O)c3ccccc3)CC2)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F15 compound treatment 0.0435 0.0435 5.89 0.072 0.072 10.52 11.6028 0.9624 3178466 Maybridge4_002237 Cc1c(Br)sc2sc(c(C)c12)c3ccnc(SCC(=O)NCC=C)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F16 compound treatment -0.0424 -0.0424 -5.74 -0.0401 -0.0401 -5.86 -8.2017 -0.9999 1201268 Maybridge4_002238 C(Sc1nccc(n1)c2ccc3OCCc3c2)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F17 compound treatment 5.0E-4 5.0E-4 0.07 0.0069 0.0069 1.01 0.7608 0.7529 1378146 Maybridge4_002239 CS(=O)(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)c3CCC=Cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F18 compound treatment 0.0035 0.0035 0.47 0.0029 0.00287 0.42 0.6316 0.9981 1406686 Maybridge4_002240 Cc1nn(Cc2cccc(c2)C(=O)NC(=O)Nc3ccc(Cl)cc3)c(C)c1Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F19 compound treatment -0.0056 -0.00555 -0.75 0.0029 0.00287 0.42 -0.2347 -0.2728 1721379 Maybridge4_002241 O=S(=O)(N1CCCCC1)c2ccc(s2)S(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F20 compound treatment -5.0E-4 -5.0E-4 -0.07 -0.0091 -0.0091 -1.33 -0.988 -0.7421 3063394 Maybridge4_002242 CN(C)/C=C\1/C(=O)c2sccc2N(C)S1(=O)=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F21 compound treatment 0.0064 0.0064 0.87 -0.0081 -0.0081 -1.18 -0.2242 -0.1528 3178467 Maybridge4_002243 CSc1sc(c(C)c1c2ccnc(S)n2)c3nc(C)cs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F22 compound treatment -0.0075 -0.0075 -1.02 -0.0071 -0.00713 -1.04 -1.4546 -0.9999 1422989 Maybridge4_002244 Clc1ccc(OC(=O)c2csc(n2)C3COc4ccccc4O3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F23 mock treatment -0.0025 -0.0025 -0.34 -0.0011 -0.00113 -0.17 -0.356 -0.9455 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 F24 positive control -0.0906 -0.0906 -12.27 -0.0941 -0.0941 -13.75 -18.3947 -0.9984 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G01 compound treatment 0.0126 0.0126 1.71 0.0109 0.0109 1.59 2.3323 0.9994 1651892 Maybridge4_002245 CCCCC1(Cc2ccccc2)C(=O)Nc3ccccc3C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G02 compound treatment 0.0104 0.0104 1.41 0.0159 0.0159 2.32 2.6383 0.9712 3178468 Maybridge4_002246 CSc1nc(N/C=C(\C#N)/S(=O)(=O)c2ccccc2Cl)nc(n1)C3CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G03 compound treatment -0.0045 -0.0045 -0.61 -1.0E-4 -9.97E-5 -0.01 -0.4411 -0.7238 3063398 Maybridge4_002247 CC(=N)NC(=S)Nc1ccc(Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G04 compound treatment -0.0035 -0.0035 -0.47 9.0E-4 8.75E-4 0.13 -0.2446 -0.4984 3178469 Maybridge4_002248 CSc1n[nH]c(NC(=O)Nc2ccccc2)c1S(=O)(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G05 compound treatment 0.0045 0.0045 0.61 0.0059 0.00587 0.86 1.0373 0.986 3063400 Maybridge4_002249 CN(C)C(=O)Oc1ccnc(SCc2c(F)cccc2Cl)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G06 compound treatment 0.0085 0.0085 1.15 0.0079 0.0079 1.15 1.6299 1.0 3178470 Maybridge4_002250 COc1ccc(cc1)c2n[nH]c(SC)c2C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G07 compound treatment 0.0025 0.0025 0.34 0.0119 0.0119 1.74 1.4688 0.8292 3063401 Maybridge4_002251 Cc1ccc(COc2ccc(I)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G08 compound treatment 0.0056 0.0056 0.76 0.0069 0.0069 1.01 1.249 0.9901 3178471 Maybridge4_002252 CSc1sc(C(=O)Nc2cccc(Cl)c2)c(c1C#N)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G09 compound treatment 0.0035 0.0035 0.47 0.0119 0.0119 1.74 1.5645 0.8681 1687124 Maybridge4_002253 CCN(CCS(=O)(=O)c1ccccc1)S(=O)(=O)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G10 compound treatment 0.0086 0.0086 1.16 0.0149 0.0149 2.18 2.3627 0.957 3178472 Maybridge4_002254 COC(=O)c1scc(c1N)S(=O)(=O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G11 compound treatment 0.0085 0.0085 1.15 0.0179 0.0179 2.62 2.6631 0.932 1226475 Maybridge4_002255 NC(=O)c1nnc2cc(nn2c1N)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G12 compound treatment -0.0375 -0.0375 -5.08 -0.0201 -0.0201 -2.94 -5.6663 -0.9661 1452741 Maybridge4_002256 Clc1ccc(cc1)S(=O)(=O)CCSc2ccccc2NC(=O)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G13 compound treatment 0.0072 0.0072 0.97 0.03 0.03 4.38 3.7887 0.8437 3063431 Maybridge4_002257 Fc1cccc(Cl)c1CN/C(=C(\N=C\c2cccs2)/C#N)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G14 compound treatment -0.0115 -0.0115 -1.56 0.0069 0.0069 1.01 -0.3879 -0.2092 3178473 Maybridge4_002258 Clc1cccc(Cl)c1CSc2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G15 compound treatment -0.0147 -0.0147 -1.99 -0.007 -0.007 -1.02 -2.1303 -0.9521 3178474 Maybridge4_002259 COc1ccc(/C=C(\C#N)/S(=O)(=O)c2ccc(Cl)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G16 compound treatment -0.0585 -0.0585 -7.92 -0.0531 -0.0531 -7.76 -11.086 -0.9999 1133071 Maybridge4_002260 CNC(=O)Nc1ccccc1NC2=C(CSC2)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G17 compound treatment 0.0035 0.0035 0.47 -1.0E-4 -1.3E-4 -0.02 0.3216 0.6783 3178475 Maybridge4_002261 CC1CN(CC(C)O1)/C=C(\C#N)/S(=O)(=O)c2ccc(Br)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G18 compound treatment 0.0025 0.0025 0.34 0.0039 0.00387 0.57 0.6392 0.9699 3063432 Maybridge4_002262 CS(=O)(=NS(=O)(=O)c1ccccc1C(F)(F)F)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G19 compound treatment 0.0035 0.0035 0.47 0.0049 0.0049 0.72 0.8413 0.9799 1259331 Maybridge4_002263 COCc1cc(O)nc2n(C)nc(c3cccs3)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G20 compound treatment 0.0036 0.0036 0.49 0.0019 0.0019 0.28 0.5409 0.9644 3063433 Maybridge4_002264 CS/C(=C(/C#N)\S(=O)(=O)C(C)C)/N1CCCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G21 compound treatment 0.0025 0.0025 0.34 0.0019 0.00187 0.27 0.4325 0.9944 3178476 Maybridge4_002265 CSc1c(C#N)c(nn1CC(=O)NN)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G22 compound treatment 0.0025 0.0025 0.34 0.0029 0.00288 0.42 0.5369 0.9942 3063434 Maybridge4_002266 Cc1onc(c1C(=O)N=S(=O)(C)C)c2c(Cl)cccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G23 mock treatment 0.0025 0.0025 0.34 0.0049 0.00488 0.71 0.7435 0.942 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 G24 positive control -0.0865 -0.0865 -11.71 -0.0921 -0.0921 -13.46 -17.7956 -0.9976 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H01 compound treatment 0.0226 0.0226 3.06 0.0079 0.0079 1.15 2.9796 0.9112 3178477 Maybridge4_002267 CCOC(=O)c1sc(SCc2ccccc2)c(c1n3cccc3)S(=O)(=O)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H02 compound treatment 0.0384 0.0384 5.2 0.0279 0.0279 4.08 6.5584 0.9928 1259984 Maybridge4_002268 CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3-c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H03 compound treatment 0.0035 0.0035 0.47 0.0089 0.0089 1.3 1.2546 0.9065 3063436 Maybridge4_002269 CSc1sc(cc1S(=O)(=O)C(C)C)C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H04 compound treatment 0.0365 0.0365 4.94 0.0329 0.0329 4.81 6.8931 0.9999 3178558 Maybridge4_002270 COC(=O)c1sc(SCCOC(=O)c2ccccc2Cl)c3C(=O)CC(C)(C)Cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H05 compound treatment -0.0054 -0.0054 -0.73 0.0029 0.0029 0.42 -0.2173 -0.2571 3063438 Maybridge4_002271 CSc1sc(C#N)c(C)c1c2ccn(n2)C(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H06 compound treatment 0.0075 0.0075 1.02 0.0089 0.0089 1.3 1.6375 0.9925 3178559 Maybridge4_002272 CSc1sc(C(=O)/C=C/N(C)C)c(c1C#N)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H07 compound treatment -0.0264 -0.0264 -3.57 -0.0231 -0.0231 -3.38 -4.9137 -0.9996 1222048 Maybridge4_002273 CS(=O)c1sc(C(=O)OCc2ccccc2)c3CC(C)(C)CC(=O)c13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H08 compound treatment -0.0255 -0.0255 -3.45 -0.0191 -0.0191 -2.79 -4.4143 -0.9944 3178560 Maybridge4_002274 CSc1sc(c2cc[nH]n2)c(c1C#N)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H09 compound treatment -0.0204 -0.0204 -2.76 -0.0041 -0.0041 -0.6 -2.3764 -0.8409 3178561 Maybridge4_002275 CC1(C)CC(=O)C=C(SCc2c(Cl)cccc2Cl)S1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H10 compound treatment 0.0045 0.0045 0.61 0.0249 0.0249 3.64 3.0034 0.8142 1307156 Maybridge4_002276 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)C(=O)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H11 compound treatment 0.0075 0.0075 1.02 0.0149 0.0149 2.18 2.2574 0.9397 3063440 Maybridge4_002277 CSc1nnc(c2ccc(s2)S(=O)(=O)n3nc(C)cc3C)n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H12 compound treatment 0.0075 0.0075 1.02 0.0119 0.0119 1.74 1.9474 0.9672 3178562 Maybridge4_002278 CCSc1nccc(n1)c2ccc3OC(C)(C)CCc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H13 compound treatment -0.0014 -0.0014 -0.19 0.0169 0.0169 2.47 1.6121 0.6509 3063442 Maybridge4_002279 Cc1csc2sc(c(C)c12)c3ccnc(SCc4ccccc4)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H14 compound treatment 0.0126 0.0126 1.71 0.0129 0.0129 1.88 2.5389 0.9988 3178563 Maybridge4_002280 CCOC(=O)c1sc(/S(=N/C(=O)Nc2ccccc2Cl)/C)c3C=CCCc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H15 compound treatment -0.0015 -0.0015 -0.2 0.0049 0.00487 0.71 0.3596 0.4859 1505800 Maybridge4_002281 COC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(s1)c2nnc(SC)n2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H16 compound treatment -0.0015 -0.0015 -0.2 0.0029 0.00287 0.42 0.153 0.3283 3178564 Maybridge4_002282 FC(F)(F)c1ccc(nc1)S(=O)(=O)CCSc2ncccc2C(=O)NCc3ccccn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H17 compound treatment 0.0333 0.0333 4.51 0.0089 0.0089 1.3 4.1072 0.8754 3178565 Maybridge4_002283 Clc1ccc(cc1)C2CC(=O)C=C(SCC(=O)c3ccccc3)S2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H18 compound treatment 0.0055 0.0055 0.74 0.0059 0.00587 0.86 1.133 0.9975 3063443 Maybridge4_002284 C/C(=N\O)/c1ccc2OCCc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H19 compound treatment -5.0E-4 -5.0E-4 -0.07 -1.0E-4 -9.97E-5 -0.01 -0.0582 -0.84 3063445 Maybridge4_002285 CC1(C)CC(=O)c2c(SCC(=O)NN)sc(C#N)c2C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H20 compound treatment 0.0015 0.0015 0.2 0.0059 0.00587 0.86 0.7501 0.851 1254429 Maybridge4_002286 Cc1nn(C)c2ncc(C(=O)N)c(Oc3cccnc3)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H21 compound treatment 0.0115 0.0115 1.56 0.0099 0.0099 1.45 2.1237 0.9993 3063446 Maybridge4_002287 CCOC(=O)c1sc(SC)c2c1CCCC32SCCS3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H22 compound treatment 0.0066 0.00655 0.89 0.0059 0.00587 0.86 1.2335 0.9999 1921420 Maybridge4_002288 OC(=O)/C=C/1\OC(=O)c2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H23 mock treatment 0.0025 0.0025 0.34 0.0069 0.00687 1.0 0.9491 0.896 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 H24 positive control -0.0925 -0.0925 -12.52 -0.0921 -0.0921 -13.46 -18.37 -0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I01 compound treatment 0.0035 0.0035 0.47 0.0029 0.00287 0.42 0.6316 0.9981 3178566 Maybridge4_002289 Cc1ccc(cc1)C(=O)OC[C@H]2O[C@@H](C[C@@H]2OC(=O)c3ccc(C)cc3)c4nnc5ncccn45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I02 compound treatment 0.0085 0.0085 1.15 0.0109 0.0109 1.59 1.9398 0.9873 3178567 Maybridge4_002290 FC(F)(F)c1cc(N/C=C(\C#N)/S(=O)(=O)Cc2ccc(Cl)cc2)cc(c1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I03 compound treatment 0.0045 0.0045 0.61 0.0149 0.0149 2.18 1.9702 0.8715 3063447 Maybridge4_002291 CCOC(=O)c1c(C)noc1c2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I04 compound treatment 0.0326 0.0326 4.41 0.0299 0.0299 4.37 6.2098 1.0 3064096 Maybridge4_002292 CSc1sc(NC(=O)N2CCOCC2)c(c1C#N)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I05 compound treatment 0.0025 0.0025 0.34 0.0029 0.00287 0.42 0.5359 0.9943 3064097 Maybridge4_002293 CCOC(=O)/C=C/1\NC(=O)CS1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I06 compound treatment -0.0426 -0.0426 -5.77 -0.0351 -0.0351 -5.13 -7.7043 -0.9983 3064098 Maybridge4_002294 CSc1[nH]nc(c1C#N)c2cccc(Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I07 compound treatment 0.0065 0.0065 0.88 0.0069 0.00687 1.0 1.332 0.9978 3064099 Maybridge4_002295 Fc1ccc(NC(=S)N(CCC#N)CC2CCCO2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I08 compound treatment 5.0E-4 5.0E-4 0.07 0.0029 0.00288 0.42 0.3454 0.8104 3064100 Maybridge4_002296 CSc1sc(C(=O)O)c(C)c1S(=O)(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I09 compound treatment 5.0E-4 5.0E-4 0.07 0.0039 0.00388 0.57 0.4488 0.7859 1242964 Maybridge4_002297 Cc1nn(c(NC(=O)c2ccccc2)c1C#N)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I10 compound treatment 0.0044 0.0044 0.6 0.0109 0.0109 1.59 1.5474 0.91 3064101 Maybridge4_002298 CC(C)(C)S(=O)(=O)/C(=C/Nc1ccccn1)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I11 compound treatment 0.0045 0.0045 0.61 0.0069 0.00688 1.01 1.1416 0.9712 1003716 Maybridge4_002299 Cc1ccc(cc1)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I12 compound treatment 0.0015 0.0015 0.2 0.0049 0.0049 0.72 0.6499 0.8732 3064102 Maybridge4_002300 COC(=O)c1scc(c1/N=C/N(C)C)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I13 compound treatment -0.0056 -0.0056 -0.76 -0.0411 -0.0411 -6.01 -4.7823 -0.7901 3178568 Maybridge4_002301 COc1cccc(c1)C(=O)/C=c/2\[nH]c(=O)\c(=C/c3cccs3)\s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I14 compound treatment 0.0055 0.0055 0.74 0.0079 0.00787 1.15 1.3396 0.9779 1621333 Maybridge4_002302 Cc1nccc(n1)c2cccc(NC(=O)Nc3ccccc3)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I15 compound treatment 0.0014 0.0014 0.19 0.0069 0.0069 1.01 0.8469 0.8256 1156135 Maybridge4_002303 CC(C)(C)c1ccc(cc1)c2n[nH]c(NS(=O)(=O)c3ccccc3)c2Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I16 compound treatment 0.0375 0.0375 5.08 0.0789 0.0789 11.53 11.7414 0.9321 3064103 Maybridge4_002304 COC(=O)c1sc(SC)c(C#N)c1c2cccc(Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I17 compound treatment 0.0094 0.0094 1.27 -0.0031 -0.0031 -0.45 0.5796 0.4291 1665125 Maybridge4_002305 O=C(Nc1ccccc1)Nc2ccc(cc2)C3SCCS3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I18 compound treatment -0.005 -0.005 -0.68 9.0E-4 9.0E-4 0.13 -0.3856 -0.5592 3064104 Maybridge4_002306 O=S(=O)(C(=C1SCCCS1)C#N)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I19 compound treatment 0.0066 0.00655 0.89 0.0099 0.0099 1.45 1.6499 0.9724 3178569 Maybridge4_002307 CSc1nc2cc(C)nn2c(c1C#N)c3ccc(cc3)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I20 compound treatment 0.0025 0.0025 0.34 0.0039 0.00387 0.57 0.6392 0.9699 3178570 Maybridge4_002308 Cc1ccc(cc1)S(=O)(=NC(=O)NC(=O)c2c(Cl)cccc2Cl)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I21 compound treatment -0.0044 -0.0044 -0.6 -0.0021 -0.0021 -0.31 -0.6381 -0.9524 3064105 Maybridge4_002309 CSc1nc(C)nc(N/C=C(\C#N)/S(=O)(=O)c2ccc(C)cc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I22 compound treatment 0.0065 0.0065 0.88 0.0099 0.00988 1.44 1.643 0.9718 1118314 Maybridge4_002310 NNC(=O)c1csc(CS(=O)(=O)Cc2ccco2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I23 mock treatment 0.0015 0.0015 0.2 0.0079 0.00787 1.15 0.9567 0.8193 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 I24 positive control -0.0945 -0.0945 -12.79 -0.0921 -0.0921 -13.46 -18.5614 -0.9997 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J01 compound treatment 0.0125 0.0125 1.69 0.0079 0.0079 1.15 2.0128 0.9826 3064106 Maybridge4_002311 CSc1sc(c2n[nH]cc2Br)c3CC(C)(C)CC(=O)c13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J02 compound treatment 0.0125 0.0125 1.69 0.0109 0.0109 1.59 2.3227 0.9995 3178571 Maybridge4_002312 CSc1scc2CCc3cnc(SCC(=O)NCC=C)nc3-c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J03 compound treatment 0.0015 0.0015 0.2 9.0E-4 9.0E-4 0.13 0.2366 0.9779 3064107 Maybridge4_002313 CSc1sc(C#N)c2CC(CC(=O)c12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J04 compound treatment 0.0075 0.0075 1.02 0.0069 0.0069 1.01 1.4309 1.0 3178572 Maybridge4_002314 NC(=S)c1cnn2c(cc(nc12)C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J05 compound treatment 0.0232 0.0232 3.14 0.0059 0.0059 0.86 2.8304 0.8691 3064108 Maybridge4_002315 COC(=O)c1sccc1N/C=C(\C#N)/S(=O)(=O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J06 compound treatment 0.0066 0.00655 0.89 0.0059 0.0059 0.86 1.2366 0.9999 3178573 Maybridge4_002316 CCOC(=O)c1sc(SC)c-2c1CCc3conc32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J07 compound treatment 0.0095 0.0095 1.29 0.0099 0.0099 1.45 1.9323 0.9983 3178574 Maybridge4_002317 Cc1nn(Cc2nnc(o2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c(C)c1Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J08 compound treatment -5.0E-4 -5.0E-4 -0.07 0.0289 0.0289 4.22 2.938 0.6957 3064109 Maybridge4_002318 CCCS(=O)(=O)/C(=C/c1sccc1Oc2ccccc2)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J09 compound treatment 0.0015 0.0015 0.2 0.0059 0.0059 0.86 0.7532 0.8504 3178575 Maybridge4_002319 Cc1ccc(cc1)S(=O)(=O)CCSC2=CC(=O)CC(C)(C)S2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J10 compound treatment -0.0256 -0.0256 -3.47 -0.0101 -0.0101 -1.48 -3.494 -0.9276 3064110 Maybridge4_002320 Clc1ccc(cc1)c2ccnc(SCCS(=O)(=O)c3ccc(Cl)cc3)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J11 compound treatment 0.0385 0.0385 5.21 -0.0071 -0.0071 -1.04 2.9519 0.5555 3178576 Maybridge4_002321 CSc1sc(C(=O)Sc2ccccc2)c-3c1S(=O)(=O)N(C)c4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J12 compound treatment 0.0076 0.0076 1.03 0.0119 0.0119 1.74 1.957 0.9686 1454764 Maybridge4_002322 CCOC(=O)C1=C(Nc2ccc(OC(=O)C)cc2)C(=O)N(C1)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J13 compound treatment 0.0566 0.0566 7.66 0.0289 0.0289 4.22 8.4039 0.9606 3178577 Maybridge4_002323 Cc1csc2sc(c(C)c12)c3ccnc(SCC(=O)c4ccccc4)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J14 compound treatment -0.0026 -0.0026 -0.35 0.0029 0.0029 0.42 0.0508 0.0921 3178578 Maybridge4_002324 CCOC(=O)c1sc(/S(=N/S(=O)(=O)c2cccc(Cl)c2)/C)c3C=CCCc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J15 compound treatment -5.0E-4 -5.0E-4 -0.07 0.0049 0.00487 0.71 0.4553 0.637 3064111 Maybridge4_002325 COc1cccc(NC(=S)N=S(=O)(C)c2ccccc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J16 compound treatment 0.0025 0.0025 0.34 0.0059 0.00587 0.86 0.8458 0.9173 3178579 Maybridge4_002326 CCCCc1ccc(NC(=O)N=S2CCN(CC2)c3ncc(cc3Cl)C(F)(F)F)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J17 compound treatment 0.0036 0.0036 0.49 0.0079 0.0079 1.15 1.1608 0.9265 3064112 Maybridge4_002327 Cc1nn(Cc2nnc(SCc3c(Cl)cccc3Cl)o2)c(C)c1Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J18 compound treatment -0.0075 -0.0075 -1.02 -0.0041 -0.0041 -0.6 -1.1415 -0.9683 3178580 Maybridge4_002328 C/S(=N/C(=O)Nc1ccc(Cl)cc1)/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J19 compound treatment -0.0164 -0.0164 -2.22 -0.0191 -0.0191 -2.79 -3.5432 -0.9936 3064113 Maybridge4_002329 CS(=O)(=NS(=O)(=O)c1cc(cs1)S(=O)(=O)c2ccccc2)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J20 compound treatment 0.0075 0.0075 1.02 0.0129 0.0129 1.88 2.0507 0.9579 1183286 Maybridge4_002330 CN1c2ccsc2-c3nc(SCc4ccc(Cl)cc4)ncc3S1(=O)=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J21 compound treatment -0.0145 -0.0145 -1.96 -0.0121 -0.0121 -1.77 -2.6381 -0.9986 3064114 Maybridge4_002331 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)CCSc2ccc(cn2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J22 compound treatment 0.0026 0.0026 0.35 0.0079 0.0079 1.15 1.0651 0.8826 3178581 Maybridge4_002332 O=C(CCN1CCC(=N1)c2cccs2)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J23 mock treatment 0.0015 0.0015 0.2 0.0079 0.00787 1.15 0.9567 0.8193 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 J24 positive control -0.0926 -0.0926 -12.54 -0.0911 -0.0911 -13.31 -18.2762 -0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K01 compound treatment 0.0025 0.0025 0.34 0.0019 0.00187 0.27 0.4325 0.9944 3064115 Maybridge4_002333 C/C(=C\C#N)/Nc1c(C)n(C)n(c2ccccc2)c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K02 compound treatment 0.0045 0.0045 0.61 0.0039 0.0039 0.57 0.8337 0.9994 3178657 Maybridge4_002334 CSc1sc(C(=O)O)c(c1C#N)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K03 compound treatment 0.0035 0.0035 0.47 -0.0011 -0.00113 -0.17 0.2183 0.4351 1629094 Maybridge4_002335 NC(=S)NN1C2CSC1CS2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K04 compound treatment 0.0055 0.0055 0.74 0.0059 0.00587 0.86 1.133 0.9975 3178658 Maybridge4_002336 CSc1c(C#N)c(nn1C(=O)c2cccs2)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K05 compound treatment 0.0065 0.0065 0.88 0.0079 0.00787 1.15 1.4353 0.9913 3178659 Maybridge4_002337 FC(F)(F)c1cccc(c1)S(=O)(=O)N2CCCN3C2c4ccccc4C3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K06 compound treatment 0.0045 0.0045 0.61 0.0119 0.0119 1.74 1.6603 0.9011 3064116 Maybridge4_002338 CSc1nc(/N=C/N(C)C)n2nc(cc2n1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K07 compound treatment 0.0045 0.0045 0.61 0.0109 0.0109 1.59 1.5569 0.9131 3178660 Maybridge4_002339 CN(CCC#N)C(=S)Nc1ccc(F)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K08 compound treatment 0.0044 0.0044 0.6 0.0099 0.0099 1.45 1.4441 0.9231 3064117 Maybridge4_002340 COC(=O)c1scc(C#N)c1/N=C/N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K09 compound treatment -0.0035 -0.0035 -0.47 9.0E-4 8.7E-4 0.13 -0.2451 -0.4997 1197958 Maybridge4_002341 CCN(CCS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K10 compound treatment 0.0156 0.0156 2.11 0.0329 0.0329 4.81 4.8924 0.9318 1372972 Maybridge4_002342 COc1ncccc1C(=O)Nc2ccc(F)cc2F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K11 compound treatment 0.0015 0.0015 0.2 0.0089 0.00888 1.3 1.0611 0.8079 3178661 Maybridge4_002343 CC(=O)Nc1c(Br)c(nn1c2ccccc2)C3CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K12 compound treatment 0.0035 0.0035 0.47 0.0109 0.0109 1.59 1.4612 0.8794 3064118 Maybridge4_002344 O=S(=O)(/C(=C/c1ccc(\C=C(/C#N)\S(=O)(=O)c2ccccc2)cc1)/C#N)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K13 compound treatment 0.0035 0.0035 0.47 0.0039 0.0039 0.57 0.738 0.9958 3178662 Maybridge4_002345 Oc1c2CN(C3CCCCC3)C(=O)c2nc4cc(nn14)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K14 compound treatment -5.0E-4 -5.0E-4 -0.07 0.0069 0.00687 1.0 0.6619 0.6579 1503351 Maybridge4_002346 CNC(=O)Nc1cccc(c1)c2ccnc(C)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K15 compound treatment -0.0106 -0.0106 -1.43 0.0349 0.0349 5.1 2.5911 0.4891 3178663 Maybridge4_002347 Clc1ccc(cc1)S(=O)(=O)/C(=C/c2ccccc2Cl)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K16 compound treatment 0.0025 0.0025 0.34 0.0069 0.00687 1.0 0.9491 0.896 1326810 Maybridge4_002348 CC(C)S(=O)(=O)c1cnc(nc1N)N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K17 compound treatment -0.0015 -0.0015 -0.2 0.0029 0.00287 0.42 0.153 0.3283 3064119 Maybridge4_002349 CNC(=O)Nc1ccc(cc1)C2SCCS2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K18 compound treatment 0.0244 0.0244 3.3 0.0329 0.0329 4.81 5.7348 0.9832 1218060 Maybridge4_002350 CCOC(=O)c1cnc2c(csc2c1Sc3ccc(Cl)cc3)S(=O)(=O)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K19 compound treatment -0.0024 -0.00245 -0.33 0.0109 0.0109 1.59 0.8916 0.5481 3064120 Maybridge4_002351 CSc1nc2cc(C)nn2c(c3ccco3)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K20 compound treatment 0.0184 0.0184 2.49 0.0229 0.0229 3.35 4.1273 0.9894 1209169 Maybridge4_002352 CS(=O)N(C(=O)c1scc(c1C)S(=O)(=O)c2ccc(Cl)cc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K21 compound treatment 0.0045 0.0045 0.61 0.0039 0.0039 0.57 0.8337 0.9994 1134325 Maybridge4_002353 COCc1cc(OC(=O)N(C)C)nc2n(C)nc(c3cccs3)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K22 compound treatment 0.0095 0.00955 1.29 0.0229 0.0229 3.35 3.2801 0.9144 1310626 Maybridge4_002354 CCOC(=O)CSc1sc(C(=O)OCC)c-2c1S(=O)(=O)N(C)c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K23 mock treatment -0.0025 -0.0025 -0.34 -0.0021 -0.00213 -0.31 -0.4593 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 K24 positive control -0.0926 -0.0926 -12.54 -0.0951 -0.0951 -13.9 -18.6895 -0.9987 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L01 compound treatment 0.0176 0.0176 2.38 0.0129 0.0129 1.88 3.0176 0.9933 3064121 Maybridge4_002355 CSc1sc(c2ccn(n2)C(=O)Nc3ccccc3)c4CC(C)(C)CC(=O)c14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L02 compound treatment -0.0075 -0.0075 -1.02 -0.0041 -0.00413 -0.6 -1.1446 -0.9691 3178664 Maybridge4_002356 CS(=O)(=N/C=C(\C#N)/S(=O)(=O)c1ccc(cn1)C(F)(F)F)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L03 compound treatment 0.003 0.003 0.41 0.002 0.002 0.29 0.4938 0.987 3064122 Maybridge4_002357 CSc1sc(C#N)c(C)c1C(=O)/C=C/N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L04 compound treatment 0.0035 0.0035 0.47 0.0039 0.00387 0.57 0.7349 0.9961 3178665 Maybridge4_002358 CCOC(=O)c1sc(SCCS(=O)(=O)c2ccc(Cl)cc2)c3C(=O)CCCc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L05 compound treatment -0.0055 -0.0055 -0.74 -0.0051 -0.00513 -0.75 -1.0565 -1.0 1438715 Maybridge4_002359 Cc1c(C=C)c(sc1C(=O)Oc2ccccc2)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L06 compound treatment -0.0056 -0.0056 -0.76 -0.0011 -0.0011 -0.16 -0.6497 -0.8384 3178666 Maybridge4_002360 CC1(C)CC(=O)c2c(SCCOC(=O)c3ccccc3Cl)sc(C#N)c2C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L07 compound treatment 5.0E-4 5.0E-4 0.07 0.0069 0.00688 1.01 0.7587 0.753 3064123 Maybridge4_002361 Cc1nn(Cc2nc(cs2)C(C)(C)C)c(C)c1Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L08 compound treatment -0.0045 -0.0045 -0.61 0.0049 0.00487 0.71 0.0724 0.0773 1009905 Maybridge4_002362 CC(=O)Nc1ccc(Br)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L09 compound treatment 0.0106 0.0106 1.43 0.0169 0.0169 2.47 2.7608 0.9667 3178667 Maybridge4_002363 CSc1sc(c2CCCC(=O)c12)c3ccnc(SCC(=O)c4ccc(Cl)cc4)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L10 compound treatment -5.0E-4 -5.0E-4 -0.07 0.0039 0.00388 0.57 0.353 0.6183 3064124 Maybridge4_002364 O=S1(=O)CC=C(C1)Sc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L11 compound treatment 0.0015 0.0015 0.2 0.0029 0.00288 0.42 0.4412 0.9441 3178668 Maybridge4_002365 Cc1cc(C)n(CCS(=O)(=O)c2ccc(Cl)cc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L12 compound treatment 0.0155 0.0155 2.1 0.0179 0.0179 2.62 3.3331 0.994 3064125 Maybridge4_002366 Clc1ccc(cc1)C(=O)Nc2cc(cs2)S(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L13 compound treatment 0.0423 0.0423 5.73 0.047 0.047 6.87 8.9051 0.9959 3178669 Maybridge4_002367 Cc1csc2sc(c(C)c12)c3ccnc(SCC(=O)NCc4ccccc4)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L14 compound treatment -5.0E-4 -5.0E-4 -0.07 0.0099 0.00987 1.44 0.9719 0.6732 1344584 Maybridge4_002368 COC(=O)c1c(C)n2CSCc2c1C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L15 compound treatment -0.012 -0.012 -1.62 -0.008 -0.008 -1.17 -1.9752 -0.987 3178670 Maybridge4_002369 CN(C)/C=C/C(=O)c1ccsc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L16 compound treatment -5.0E-4 -5.0E-4 -0.07 0.0029 0.00287 0.42 0.2487 0.5854 1542795 Maybridge4_002370 CCCCc1ccc(NC(=O)N=S2CCN(CC2)C(=O)c3ccc(Cl)cc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L17 compound treatment -0.0054 -0.0054 -0.73 -0.0021 -0.0021 -0.31 -0.7338 -0.9256 1463535 Maybridge4_002371 CN1c2sc(C)c(C)c2C(=C(C(=O)Nc3ccc(Cl)cc3)S1(=O)=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L18 compound treatment -0.0036 -0.00355 -0.48 0.0049 0.00487 0.71 0.1634 0.1902 1537505 Maybridge4_002372 Cc1occc1C(=O)C(=C(NCc2cccnc2)NCc3cccnc3)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L19 compound treatment -5.0E-4 -5.0E-4 -0.07 0.0069 0.0069 1.01 0.665 0.6582 3064207 Maybridge4_002373 CS(=O)(=O)c1cc2cc(Cl)ccc2oc1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L20 compound treatment -0.0165 -0.0165 -2.23 9.0E-4 9.0E-4 0.13 -1.4865 -0.6643 3064208 Maybridge4_002374 FC(F)(F)c1ccc(SC(=O)c2csc(n2)C3COc4ccccc4O3)nc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L21 compound treatment -0.0015 -0.0015 -0.2 0.0019 0.0019 0.28 0.0527 0.1533 3064209 Maybridge4_002375 CN(C)/C=N/C(=O)c1sc(c2C=CCCc12)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L22 compound treatment 0.0045 0.0045 0.61 9.0E-4 8.7E-4 0.13 0.5207 0.8367 1320320 Maybridge4_002376 O=C(C1Cc2ccccc2C1)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L23 mock treatment 5.0E-4 5.0E-4 0.07 -0.0041 -0.00413 -0.6 -0.3788 -0.6239 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 L24 positive control -0.0925 -0.0925 -12.52 -0.0951 -0.0951 -13.9 -18.6799 -0.9987 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M01 compound treatment 0.0025 0.0025 0.34 0.0049 0.00487 0.71 0.7425 0.9423 3064210 Maybridge4_002377 OC(=O)c1ccc2ccccc2c1Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M02 compound treatment -0.0124 -0.0124 -1.68 -0.0171 -0.0171 -2.5 -2.9537 -0.9813 3064211 Maybridge4_002378 Clc1ccc(cc1)S(=O)(=O)/C(=C/Nc2cccc(Cl)c2)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M03 compound treatment 5.0E-4 5.0E-4 0.07 -0.0021 -0.00213 -0.31 -0.1722 -0.5406 3178671 Maybridge4_002379 COC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M04 compound treatment 5.0E-4 5.0E-4 0.07 -0.0091 -0.0091 -1.33 -0.8923 -0.6702 3178672 Maybridge4_002380 CCOC(=O)/C(=C\Nc1ccc(F)c(Cl)c1)/S(=O)(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M05 compound treatment 0.0193 0.0193 2.61 0.01 0.01 1.46 2.8807 0.9623 3064212 Maybridge4_002381 Clc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M06 compound treatment 0.005 0.005 0.68 0.007 0.007 1.02 1.2019 0.9799 3064213 Maybridge4_002382 NNC(=O)CS(=O)(=O)c1ccc(Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M07 compound treatment -0.0065 -0.0065 -0.88 -0.0201 -0.0201 -2.94 -2.6988 -0.8803 3178673 Maybridge4_002383 Cc1cc(C)cc(NC(=S)Nc2cc(C)cc(C)c2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M08 compound treatment -0.0154 -0.0154 -2.08 -0.0131 -0.0131 -1.91 -2.8276 -0.9991 3178674 Maybridge4_002384 Clc1ccc(SCC(=O)Nc2cscc2S(=O)(=O)c3ccc(Cl)cc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M09 compound treatment -0.0196 -0.0196 -2.65 -0.0101 -0.0101 -1.48 -2.9197 -0.9616 1165743 Maybridge4_002385 CCN(CCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M10 compound treatment -0.0115 -0.0115 -1.56 -0.0081 -0.00812 -1.19 -1.9397 -0.991 3178675 Maybridge4_002386 Clc1ccccc1NC(=S)Nc2cscc2S(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M11 compound treatment 0.0076 0.00755 1.02 0.0139 0.0139 2.03 2.1588 0.9495 1302916 Maybridge4_002387 CC(C)(C)n1nc(cc1NC(=O)Nc2ccccc2)C3CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M12 compound treatment 0.0124 0.0124 1.68 0.0259 0.0259 3.78 3.8629 0.9331 3178676 Maybridge4_002388 COC(=O)c1sc(SC)c(c1C)c2ccn(n2)S(=O)(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M13 compound treatment 0.0025 0.0025 0.34 0.0109 0.0109 1.59 1.3655 0.8386 3064215 Maybridge4_002389 COc1c(Cl)scc1C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M14 compound treatment 0.0055 0.0055 0.74 0.0119 0.0119 1.74 1.756 0.9284 3178677 Maybridge4_002390 CC(C)S(=O)(=O)c1csc(C(=O)NN)c1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M15 compound treatment 0.0265 0.0265 3.59 0.0279 0.0279 4.08 5.4193 0.998 1619049 Maybridge4_002391 CC(C)(C)c1ccc(cc1)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M16 compound treatment 5.0E-4 5.0E-4 0.07 0.0069 0.00687 1.0 0.7577 0.7531 3178678 Maybridge4_002392 CSc1sc(C(=O)O)c(I)c1S(=O)(=O)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M17 compound treatment 5.0E-4 5.0E-4 0.07 9.0E-4 9.0E-4 0.13 0.1409 0.9523 3178679 Maybridge4_002393 CC(C)(C)c1ccc(cc1)C(=O)C(=C2SCCCS2)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M18 compound treatment 0.0045 0.0045 0.61 0.0089 0.00887 1.3 1.3472 0.9407 3064216 Maybridge4_002394 CS(=O)(=NC(=O)Nc1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M19 compound treatment 0.0076 0.00755 1.02 0.0089 0.0089 1.3 1.6423 0.9929 3178680 Maybridge4_002395 CSc1nc2cc(C)nn2c(c1C#N)c3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M20 compound treatment -0.0126 -0.0126 -1.71 -0.0111 -0.0111 -1.62 -2.3529 -0.9997 1447748 Maybridge4_002396 Clc1ccccc1c2csc(CS(=O)(=O)c3cccs3)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M21 compound treatment 0.0085 0.0085 1.15 0.0049 0.00487 0.71 1.3168 0.9733 3178681 Maybridge4_002397 CSc1nc(N)n2nc(cc2n1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M22 compound treatment 0.0225 0.0225 3.05 0.0239 0.0239 3.49 4.6231 0.9977 3178753 Maybridge4_002398 CN(C)/C=C/C(=O)c1sc(SCc2ccc(Cl)cc2)c3C(=O)CC(C)(C)Cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M23 mock treatment 5.0E-4 5.0E-4 0.07 -0.0021 -0.00213 -0.31 -0.1722 -0.5406 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 M24 positive control -0.0916 -0.0916 -12.4 -0.0911 -0.0911 -13.31 -18.1805 -0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N01 compound treatment -0.0196 -0.0196 -2.65 -0.0211 -0.0211 -3.08 -4.0562 -0.9972 3064217 Maybridge4_002399 CCOC(=O)c1sc2sc(C(=O)OCC)c(c3ccc(Cl)cc3)c2c1N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N02 compound treatment 0.0015 0.0015 0.2 -1.0E-4 -1.2E-4 -0.02 0.1312 0.6438 3064244 Maybridge4_002400 CCOC(=O)NS(=O)(=O)c1ccc(s1)c2cc(n(C)n2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N03 compound treatment -0.0014 -0.0014 -0.19 -1.0E-4 -9.97E-5 -0.01 -0.1443 -0.7592 3064245 Maybridge4_002401 CSc1scc2CC(C)(C)CC(=O)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N04 compound treatment -0.0306 -0.0306 -4.14 -0.0041 -0.00413 -0.6 -3.3559 -0.8016 3064246 Maybridge4_002402 CC1(C)CCc2cc(ccc2O1)C3SCCS3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N05 compound treatment 0.0035 0.0035 0.47 0.0049 0.00487 0.71 0.8382 0.9805 3064248 Maybridge4_002403 Cc1nn(CC(=S)N)c(C)c1Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N06 compound treatment 0.0036 0.00355 0.48 0.0049 0.00487 0.71 0.843 0.9817 1138975 Maybridge4_002404 CC(C)S(=O)(=O)c1cscc1N2C(=O)c3ccccc3C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N07 compound treatment -0.0065 -0.0065 -0.88 -1.0E-4 -9.97E-5 -0.01 -0.6325 -0.7187 3064249 Maybridge4_002405 Fc1cccc(NC(=S)N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc3cccs3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N08 compound treatment 0.0035 0.0035 0.47 0.0049 0.0049 0.72 0.8413 0.9799 3064250 Maybridge4_002406 Clc1ccc(C(=O)C2C(=O)CCC(C2=O)c3ccccc3)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N09 compound treatment 0.0166 0.0166 2.25 0.0159 0.0159 2.32 3.2318 0.9999 3064251 Maybridge4_002407 CSc1sc(c2CC(C)(C)CC(=O)c12)c3ccnc(SCC(=O)C(C)(C)C)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N10 compound treatment 0.0065 0.0065 0.88 0.0089 0.00887 1.3 1.5387 0.9822 1318871 Maybridge4_002408 Cn1ccnc1SCCS(=O)(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N11 compound treatment 0.0572 0.0572 7.74 0.061 0.061 8.91 11.7778 0.9975 1250473 Maybridge4_002409 CCOC(=O)c1sc(SCc2ccccc2)c3c1-c4sccc4N(C)S3(=O)=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N12 compound treatment 0.0035 0.0035 0.47 0.0079 0.00787 1.15 1.1482 0.9232 3064253 Maybridge4_002410 FC(F)(F)c1cc(cc(c1)S(=O)(=O)/N=S\2/CCC3(C2)OCCO3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N13 compound treatment 0.0015 0.0015 0.2 0.0099 0.00987 1.44 1.1633 0.7988 1662782 Maybridge4_002411 CSc1sc(c2nc(cs2)C(C)(C)C)c3CCCC(=O)c13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N14 compound treatment -0.0065 -0.0065 -0.88 0.0049 0.00487 0.71 -0.119 -0.1052 1607185 Maybridge4_002412 Clc1ccc(cc1)C(=O)N=S2CCN(CC2)C(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N15 compound treatment 0.0276 0.0276 3.74 0.0149 0.0149 2.18 4.1815 0.9669 3178754 Maybridge4_002413 COC(=O)C1=C(CSC1)Nc2ccc(OC(=O)c3cccc(c3)C(F)(F)F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N16 compound treatment -0.0014 -0.0014 -0.19 9.0E-4 9.0E-4 0.13 -0.041 -0.1777 1495489 Maybridge4_002414 Clc1ccc(OC(=O)c2cccnc2SCCS(=O)(=O)c3ccccc3)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N17 compound treatment -0.0016 -0.0016 -0.22 0.0059 0.0059 0.86 0.4564 0.5135 3178755 Maybridge4_002415 CSc1sc(C(=O)NN)c2CCC=Cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N18 compound treatment -0.0126 -0.0126 -1.71 -0.0091 -0.0091 -1.33 -2.1463 -0.9924 3178756 Maybridge4_002416 CS(=O)(=NS(=O)(=O)c1cccs1)c2ccc(OC(=O)c3ccc(Cl)cc3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N19 compound treatment -0.002 -0.002 -0.27 0.008 0.008 1.17 0.6351 0.5293 3064254 Maybridge4_002417 CS(=O)(=O)/C(=C/Nc1cnccn1)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N20 compound treatment -0.0375 -0.0375 -5.08 -0.0351 -0.0351 -5.13 -7.2161 -1.0 1627111 Maybridge4_002418 O=C(SCc1cccs1)c2csc(n2)C3COc4ccccc4O3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N21 compound treatment 5.0E-4 5.0E-4 0.07 0.0019 0.00187 0.27 0.2411 0.8564 3064255 Maybridge4_002419 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)CCN2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N22 compound treatment -0.0155 -0.0155 -2.1 -0.0171 -0.0171 -2.5 -3.2504 -0.9962 3178757 Maybridge4_002420 Clc1ccc(cc1)c2cc(NC(=O)C3Cc4ccccc4C3)[nH]n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N23 mock treatment -0.0015 -0.0015 -0.2 -0.0041 -0.00413 -0.6 -0.5703 -0.8957 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 N24 positive control -0.0956 -0.0956 -12.94 -0.0971 -0.0971 -14.19 -19.1833 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O01 compound treatment 0.0074 0.0074 1.0 0.0209 0.0209 3.05 2.8677 0.8923 1259648 Maybridge4_002421 COc1ccc(NC(=O)C(C(=O)Nc2ccc(OC)cc2)C3(CC4CC5CC(C4)C3)C5)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O02 compound treatment 5.0E-4 5.0E-4 0.07 -1.0E-4 -9.97E-5 -0.01 0.0376 0.5425 3064256 Maybridge4_002422 FC(F)(F)c1cc(N/C=C(\C#N)/S(=O)(=O)c2ccccn2)cc(c1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O03 compound treatment -0.0065 -0.0065 -0.88 -0.0221 -0.0221 -3.23 -2.9055 -0.8681 1743228 Maybridge4_002423 Cc1ccc(Nc2cc(O)nn2C)cc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O04 compound treatment 0.0085 0.0085 1.15 0.0079 0.0079 1.15 1.6299 1.0 3064257 Maybridge4_002424 CCn1c(S)nc2ccccc2c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O05 compound treatment -0.0235 -0.0235 -3.18 -0.0151 -0.0151 -2.21 -3.8096 -0.984 3178758 Maybridge4_002425 Cc1c(C)c(C)c(CSc2ccccc2N)c(C)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O06 compound treatment 0.0064 0.0064 0.87 -0.0051 -0.0051 -0.75 0.0858 0.0751 3064258 Maybridge4_002426 CS/C(=C(\C#N)/C(=O)C1CC1)/N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O07 compound treatment -5.0E-4 -5.0E-4 -0.07 0.0029 0.00287 0.42 0.2487 0.5854 1286597 Maybridge4_002427 O=S(=O)(CCN1CCSCC1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O08 compound treatment -0.0226 -0.0226 -3.06 -0.0291 -0.0291 -4.25 -5.1699 -0.987 3064259 Maybridge4_002428 Clc1ccccc1C(=O)Nc2cscc2S(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O09 compound treatment -0.0095 -0.0095 -1.29 -0.0171 -0.0171 -2.5 -2.6761 -0.9523 3178759 Maybridge4_002429 O=S(=O)(CCSc1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O10 compound treatment 5.0E-4 5.0E-4 0.07 0.0019 0.00188 0.27 0.2421 0.8557 1558086 Maybridge4_002430 COC(=O)C1=C(CSC1)Nc2ccc(F)cc2F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O11 compound treatment 0.0146 0.0146 1.98 0.0149 0.0149 2.18 2.937 0.9988 3064260 Maybridge4_002431 Cc1cc(C)n2nc(cc2n1)c3ccc(cc3)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O12 compound treatment 0.0205 0.0205 2.78 0.0199 0.0199 2.91 4.0184 0.9997 3178760 Maybridge4_002432 CC(C)S(=O)(=O)c1csc(C(=O)OCC(=O)c2ccc(Cl)cc2)c1N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O13 compound treatment -0.0025 -0.0025 -0.34 9.0E-4 8.7E-4 0.13 -0.1494 -0.4132 3064262 Maybridge4_002433 Clc1ccc(cc1)S(=O)(=O)/C(=C/N2CCCCC2)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O14 compound treatment 0.0066 0.00655 0.89 0.0149 0.0149 2.18 2.1664 0.9216 3178761 Maybridge4_002434 Fc1ccc(NC(=O)c2cccnc2Sc3cccs3)c(F)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O15 compound treatment -0.0275 -0.0275 -3.72 -0.0121 -0.0121 -1.77 -3.8825 -0.9421 3064263 Maybridge4_002435 Nc1nc(Sc2ccc(Cl)cc2)c(C#N)c(c1C#N)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O16 compound treatment 0.0015 0.0015 0.2 -0.0041 -0.0041 -0.6 -0.28 -0.4427 3178762 Maybridge4_002436 CSc1scc(c1C#N)c2cc(Cl)cc(Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O17 compound treatment -0.0076 -0.0076 -1.03 -0.0041 -0.0041 -0.6 -1.1511 -0.9669 3064280 Maybridge4_002437 O=C(C(=C1SCCCS1)C#N)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O18 compound treatment -0.0174 -0.0174 -2.36 -0.0171 -0.0171 -2.5 -3.4323 -0.9996 3064281 Maybridge4_002438 CN(/N=C(\C#N)/C(=O)C1CC1)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O19 compound treatment -0.0035 -0.0035 -0.47 0.0029 0.00287 0.42 -0.0385 -0.0608 1358615 Maybridge4_002439 COCc1cc(OC(=O)N(C)C)nc2n(C)nc(C)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O20 compound treatment -0.0165 -0.0165 -2.23 -0.0141 -0.0141 -2.06 -3.0362 -0.9992 1379175 Maybridge4_002440 Cn1ccc(n1)c2cccc(NC(=O)Nc3ccccc3)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O21 compound treatment -0.0206 -0.0206 -2.79 -0.0191 -0.0191 -2.79 -3.9452 -1.0 3064282 Maybridge4_002441 CSc1c(C#N)c(nn1CNC(=O)Nc2ccccc2C(F)(F)F)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O22 compound treatment 0.0393 0.0393 5.32 0.0219 0.0219 3.2 6.0247 0.9704 3064283 Maybridge4_002442 CCOC(=O)c1sc(SCc2c(Cl)cccc2Cl)c(c1N)S(=O)(=O)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O23 mock treatment -0.0055 -0.0055 -0.74 -0.0101 -0.0101 -1.48 -1.5699 -0.9498 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 O24 positive control -0.0946 -0.0946 -12.81 -0.0931 -0.0931 -13.6 -18.6743 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P01 compound treatment -0.0124 -0.0124 -1.68 -0.0121 -0.0121 -1.77 -2.4371 -0.9997 3064285 Maybridge4_002443 Nc1c(C#N)sc2sc(C#N)c(c3ccco3)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P02 compound treatment 0.0035 0.0035 0.47 0.0039 0.0039 0.57 0.738 0.9958 3064286 Maybridge4_002444 CC(C)(C)c1ncc(c(N)n1)S(=O)(=O)c2ccc(cn2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P03 compound treatment 0.0066 0.00655 0.89 0.0059 0.00587 0.86 1.2335 0.9999 3178763 Maybridge4_002445 CCOC(=O)c1sc(SC)c2C(=O)CC(Cc12)c3ccc(OC)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P04 compound treatment 0.0025 0.0025 0.34 0.0019 0.00187 0.27 0.4325 0.9944 3178764 Maybridge4_002446 CCOC(=O)c1sc(Sc2ccc(cn2)C(F)(F)F)c3C(=O)CC(C)(C)Cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P05 compound treatment -0.0034 -0.0034 -0.46 -0.0021 -0.00213 -0.31 -0.5455 -0.9818 1299033 Maybridge4_002447 CS(=O)(=O)c1sc(C(=O)O)c2CCC=Cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P06 compound treatment -0.0035 -0.0035 -0.47 -0.0011 -0.00113 -0.17 -0.4518 -0.9004 1436320 Maybridge4_002448 Cc1cc(C)n(n1)c2ncc(c(N)n2)S(=O)(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P07 compound treatment -0.0384 -0.0384 -5.2 -0.0361 -0.0361 -5.27 -7.4055 -1.0 3178765 Maybridge4_002449 CSc1scc2CCc3cn(nc3-c12)C(=O)c4cccc(c4)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P08 compound treatment -5.0E-4 -5.0E-4 -0.07 -1.0E-4 -1.3E-4 -0.02 -0.0613 -0.8715 3178766 Maybridge4_002450 CS(=O)(=NC(=O)NC(=O)c1ccc(Cl)cc1)c2ccc(cn2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P09 compound treatment -0.0015 -0.0015 -0.2 -1.0E-4 -1.3E-4 -0.02 -0.157 -0.7697 3064288 Maybridge4_002451 O=S(=O)(N1CCCCC1)c2ccc(s2)c3ccccn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P10 compound treatment -0.0035 -0.0035 -0.47 0.0039 0.00388 0.57 0.0659 0.0891 3064289 Maybridge4_002452 COC(=O)c1cnc(S)n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P11 compound treatment -0.0096 -0.0096 -1.3 -0.0051 -0.0051 -0.75 -1.4458 -0.9651 3178767 Maybridge4_002453 FC(F)(F)c1cc(NC(=S)NC(=O)Oc2ccccc2)cc(c1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P12 compound treatment 0.0025 0.0025 0.34 9.0E-4 9.0E-4 0.13 0.3323 0.9152 3064290 Maybridge4_002454 Cc1ccc(SCC(=O)c2ccc(CC(=O)O)s2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P13 compound treatment -0.0025 -0.0025 -0.34 -0.0051 -0.00512 -0.75 -0.7683 -0.9357 3178768 Maybridge4_002455 CS(=O)(=NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P14 compound treatment -0.016 -0.016 -2.17 -0.014 -0.014 -2.05 -2.978 -0.9996 3064291 Maybridge4_002456 CN(C)/C=C/C(=O)c1ccc2OCCc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P15 compound treatment -5.0E-4 -5.0E-4 -0.07 -1.0E-4 -1.25E-4 -0.02 -0.0607 -0.8666 3178769 Maybridge4_002457 Cc1cc2ncc(c(C)n2n1)c3ccnc(SCc4c(Cl)cccc4Cl)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P16 compound treatment -0.0035 -0.0035 -0.47 -0.0031 -0.00313 -0.46 -0.6584 -0.9998 3064292 Maybridge4_002458 CS(=O)(=O)CCSc1ncccc1C(=O)NCc2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P17 compound treatment -0.0015 -0.0015 -0.2 -0.0021 -0.0021 -0.31 -0.3605 -0.9799 1476633 Maybridge4_002459 CCOC(=O)c1sc(N2CCCCC2)c3C(=O)CC(C)(C)Cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P18 compound treatment 0.0095 0.0095 1.29 0.0029 0.00287 0.42 1.2059 0.8915 3064293 Maybridge4_002460 OC(=O)C1Cc2ccccc2C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P19 compound treatment 0.0015 0.0015 0.2 -0.0011 -0.0011 -0.16 0.03 0.1158 3178770 Maybridge4_002461 FC(F)(F)c1ccc(nc1)S(=O)(=O)/C(=C/Nc2cnccn2)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P20 compound treatment -0.0105 -0.0105 -1.42 -0.0061 -0.0061 -0.89 -1.6353 -0.9747 1356891 Maybridge4_002462 CCOC(=O)CC1Sc2ccccc2N=C1SCC(=O)Nc3ccc(Cl)cc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P21 compound treatment -0.0414 -0.0414 -5.6 -0.0481 -0.0481 -7.03 -8.9325 -0.9937 3064294 Maybridge4_002463 Clc1ccc(Sc2ccc(s2)c3ccccn3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P22 compound treatment 0.0015 0.0015 0.2 -0.0011 -0.0011 -0.16 0.03 0.1158 1623679 Maybridge4_002464 Cc1ccc(NC(=O)c2ccc3OCCc3c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P23 mock treatment -0.0075 -0.0075 -1.02 -0.0131 -0.0131 -1.91 -2.0713 -0.956 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2055 P24 positive control -0.0945 -0.0945 -12.79 -0.0991 -0.0991 -14.48 -19.2846 -0.9981 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A01 compound treatment -0.0068 -0.00681 -0.92 -0.0039 -0.00388 -0.57 -1.0525 -0.9726 3179279 Maybridge4_002817 CCOC(=S)Nc1ccc(I)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A02 compound treatment 0.0102 0.0102 1.38 0.0111 0.0111 1.62 2.1234 0.9968 3179280 Maybridge4_002818 Cn1c(/C=C/C=C/N2CCCC2)nc3ccccc3c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A03 compound treatment 0.0092 0.00919 1.24 0.0051 0.00513 0.75 1.4099 0.9707 3063974 Maybridge4_002819 CCCn1c(n[nH]c1=O)c2ccc(F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A04 compound treatment 0.0592 0.0592 8.01 0.0631 0.0631 9.22 12.1864 0.9976 3179380 Maybridge4_002820 CCOC(=O)c1cnc(S/C=C/C(=O)c2ccc(Cl)cc2)nc1N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A05 compound treatment 0.0102 0.0102 1.38 0.0101 0.0101 1.48 2.0201 0.9994 1487054 Maybridge4_002821 Cc1ccccc1S(=O)c2ccccc2C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A06 compound treatment -0.0138 -0.0138 -1.87 -0.0069 -0.0069 -1.01 -2.0337 -0.958 3064003 Maybridge4_002822 N(/C=N/c1ccc2ccccc2c1)c3ccc4ccccc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A07 compound treatment 0.0122 0.0122 1.65 0.0061 0.00612 0.89 1.8004 0.9586 1198685 Maybridge4_002823 CC(C)CC(NC(=O)Nc1cccc2ccccc12)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A08 compound treatment 0.0082 0.00819 1.11 0.0081 0.00813 1.19 1.6242 0.9994 3064005 Maybridge4_002824 FC(F)(F)c1ncncc1c2nnnn2c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A09 compound treatment -0.0208 -0.0208 -2.82 -0.0174 -0.0174 -2.54 -3.7886 -0.9987 3064006 Maybridge4_002825 CN(C)/C=C(\C(=S)c1ccccc1)/c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A10 compound treatment 0.0172 0.0172 2.33 0.0201 0.0201 2.94 3.7233 0.9934 3064007 Maybridge4_002826 Clc1ccc(O/C=C/C(=O)c2ccc(Br)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A11 compound treatment 0.0052 0.00519 0.7 0.0051 0.00512 0.75 1.026 0.9995 1652788 Maybridge4_002827 CN1C(=O)C(Cc2ccccc2)(Cc3ccccc3)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A12 compound treatment -0.0178 -0.0178 -2.41 -0.0169 -0.0169 -2.47 -3.4497 -0.9999 3064008 Maybridge4_002828 O=c1[nH]c2ccccc2c(=O)n1CCNCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A13 compound treatment 0.0012 0.00119 0.16 0.0021 0.00213 0.31 0.3342 0.9525 3064009 Maybridge4_002829 C/C(=N\O)/C(=O)Nc1cccc(c1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A14 compound treatment -0.016 -0.016 -2.17 -0.021 -0.021 -3.07 -3.701 -0.9855 3179381 Maybridge4_002830 Clc1ccc(/C=C(\C#N)/c2c[nH]c3ccccc23)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A15 compound treatment -0.005 -0.005 -0.68 -0.006 -0.006 -0.88 -1.0983 -0.9919 3179382 Maybridge4_002831 O=C(/C=C\1/Nc2[nH]c(=S)[nH]c(=O)c2NC1=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A16 compound treatment 0.0222 0.0222 3.0 0.0151 0.0151 2.21 3.6854 0.9885 3064010 Maybridge4_002832 FC(F)(F)c1ccc(/C=C(\C#N)/c2cn(C(=O)C3CCC3)c4ccccc24)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A17 compound treatment 0.0082 0.0082 1.11 0.0061 0.0061 0.89 1.4154 0.9941 1477955 Maybridge4_002833 Cc1c(O)c(C(=O)c2nn[nH]n2)c(=O)n(c3ccccc3)c1c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A18 compound treatment 0.0072 0.00719 0.97 0.0081 0.00812 1.19 1.5274 0.9951 1152993 Maybridge4_002834 COc1ccc(CC(=O)NN2C(=O)CSCC2=O)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A19 compound treatment -0.0268 -0.0268 -3.63 -0.0389 -0.0389 -5.68 -6.5842 -0.9765 3179383 Maybridge4_002835 O=C(C/C(=C\1/CCc2ccccc2C1=O)/c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A20 compound treatment -0.0208 -0.0208 -2.82 -0.0119 -0.0119 -1.74 -3.2203 -0.9731 3179384 Maybridge4_002836 CC1CC(CC(C)(C)C1)NC(=S)NCc2csc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A21 compound treatment 0.0032 0.00319 0.43 0.0061 0.00612 0.89 0.9379 0.944 1438428 Maybridge4_002837 CC12CCC3C(CC=C4CC(O)CCC34CO)C2CCC1OC(=O)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A22 compound treatment 0.0072 0.0072 0.97 0.0081 0.00812 1.19 1.5284 0.9952 3179385 Maybridge4_002838 CC(=O)Nc1ccc(cc1)C2=N/C(=C/c3cn(C(=O)C)c4ccccc34)/C(=O)O2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A23 mock treatment 0.0072 0.00719 0.97 0.0091 0.00912 1.33 1.6307 0.988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 A24 positive control -0.0918 -0.0918 -12.43 -0.0909 -0.0909 -13.28 -18.1788 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B01 compound treatment 0.0052 0.00519 0.7 0.0061 0.00612 0.89 1.1293 0.9928 1595249 Maybridge4_002839 COc1ccc(cc1)C2C(C(=O)O)c3ccccc3C(=O)N2Cc4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B02 compound treatment 0.0072 0.00719 0.97 0.0051 0.00512 0.75 1.2175 0.9916 3064011 Maybridge4_002840 FC(F)(F)c1nnc(Nc2cccnc2)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B03 compound treatment 0.0342 0.0342 4.63 0.0271 0.0271 3.96 6.0739 0.997 1011958 Maybridge4_002841 CC(=O)Nc1ccc(Cc2ccc(NC(=O)C)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B04 compound treatment 0.0032 0.00319 0.43 0.0011 0.00112 0.16 0.4213 0.9125 3179386 Maybridge4_002842 O=C1N(C2CCCCC2)/C(=N/C3CCCCC3)/SC41CC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B05 compound treatment 0.0082 0.00819 1.11 0.0061 0.00613 0.9 1.4175 0.9945 3064012 Maybridge4_002843 CS/C(=N\C#N)/N=c\1/nc(SC)n(C)n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B06 compound treatment 0.0072 0.0072 0.97 0.0071 0.0071 1.04 1.423 0.9995 3179387 Maybridge4_002844 Cc1cc(S)nc(n1)c2ccccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B07 compound treatment -0.0188 -0.0188 -2.55 -0.0189 -0.0189 -2.76 -3.7521 -0.9992 3064013 Maybridge4_002845 Cc1csc(Nc2c(C)cccc2C)[n+]1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B08 compound treatment 0.0172 0.0172 2.33 0.0171 0.0171 2.5 3.4134 0.9994 3179388 Maybridge4_002846 Cc1nc(nc(NCCNc2cc(ccn2)C(F)(F)F)c1Cl)c3ccncc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B09 compound treatment -0.0108 -0.0108 -1.46 -0.0039 -0.0039 -0.57 -1.4365 -0.9154 3064014 Maybridge4_002847 Clc1ccc(/C=C(\C#N)/c2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B10 compound treatment 0.0182 0.0182 2.46 0.0111 0.0111 1.62 2.8892 0.9795 1673007 Maybridge4_002848 COc1ccc(CCNC(=O)C(Sc2ccc(Cl)cc2)c3ccccc3)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B11 compound treatment -0.0268 -0.0268 -3.63 -0.0309 -0.0309 -4.51 -5.7577 -0.9941 1278976 Maybridge4_002849 CSc1nc2ccccc2c(=O)n1CCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B12 compound treatment 0.002 0.002 0.27 -0.003 -0.003 -0.44 -0.1183 -0.2299 3179389 Maybridge4_002850 CCOC(=O)/C(=N\O)/C1=CSC2=NNC(C)(C)N12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B13 compound treatment -0.0058 -0.0058 -0.79 -0.0089 -0.0089 -1.3 -1.4745 -0.9709 1697626 Maybridge4_002851 Oc1ccccc1C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B14 compound treatment 0.0062 0.00619 0.84 0.0041 0.00413 0.6 1.0195 0.9871 1029066 Maybridge4_002852 OC(Cc1cccnc1)(c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B15 compound treatment 0.0082 0.0082 1.11 0.0361 0.0361 5.28 4.5149 0.8375 3179390 Maybridge4_002853 Cn/1c(cs\c1=N/C(=S)NCCc2ccccc2)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B16 compound treatment 0.0052 0.00519 0.7 0.0041 0.00413 0.6 0.9237 0.9972 1414388 Maybridge4_002854 Cc1ccc2onc(OC(=O)NC(C)(C)C)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B17 compound treatment -8.0E-4 -8.13E-4 -0.11 -9.0E-4 -8.75E-4 -0.13 -0.1682 -0.9972 3064015 Maybridge4_002855 CS/C(=N\c1ccc(Cl)cc1)/N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B18 compound treatment 0.0282 0.0282 3.82 0.0301 0.0301 4.4 5.8095 0.9975 1450668 Maybridge4_002856 CNC(=O)Nc1cccc(c1)c2cc(no2)c3c(Cl)cccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B19 compound treatment 0.0082 0.00819 1.11 0.0091 0.00912 1.33 1.7265 0.9958 1567287 Maybridge4_002857 COc1cc(CSc2nnnn2c3ccc(C)cc3C)cc(OC)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B20 compound treatment 0.0072 0.00719 0.97 0.0081 0.00813 1.19 1.5284 0.9951 1505699 Maybridge4_002858 COC(=O)c1c(NC(=O)N(C)C)onc1c2c(Cl)cccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B21 compound treatment -0.0138 -0.0138 -1.87 -0.0129 -0.0129 -1.88 -2.6536 -1.0 1506761 Maybridge4_002859 NCCSC(=S)NC1CCCCCCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B22 compound treatment 0.0062 0.00619 0.84 0.0051 0.00513 0.75 1.1228 0.9985 3064016 Maybridge4_002860 CN(C)/C=N/C1NC(=O)N(C)C(=N1)C2CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B23 mock treatment 0.0052 0.00519 0.7 0.0041 0.00412 0.6 0.9227 0.9971 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 B24 positive control -0.0898 -0.0898 -12.16 -0.0909 -0.0909 -13.28 -17.9873 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C01 compound treatment 0.0062 0.0062 0.84 0.0061 0.0061 0.89 1.2239 0.9995 1030385 Maybridge4_002861 S=C(NC1CCCCC1)C(=S)NC2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C02 compound treatment 0.0012 0.0012 0.16 1.0E-4 1.05E-4 0.02 0.1254 0.7704 3064017 Maybridge4_002862 Clc1ccc(cc1)C(=O)c2[n+]([N-]C#N)ccc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C03 compound treatment 0.0072 0.00719 0.97 0.0071 0.00712 1.04 1.4241 0.9994 3179391 Maybridge4_002863 CCCn1c(n[nH]c1=O)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C04 compound treatment -0.011 -0.011 -1.49 -0.013 -0.013 -1.9 -2.3959 -0.9928 3064018 Maybridge4_002864 O=C(/C=C/Sc1ccccn1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C05 compound treatment 0.0062 0.00619 0.84 0.0031 0.00313 0.46 0.9161 0.9597 3179392 Maybridge4_002865 CCNS(=O)(=O)c1ccc(Cl)cc1I 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C06 compound treatment 0.0072 0.00719 0.97 0.0071 0.00712 1.04 1.4241 0.9994 3064054 Maybridge4_002866 CC1C(O/C(=N\S(=O)(=O)c2ccc(Cl)cc2)/N1C)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C07 compound treatment 0.0062 0.00619 0.84 0.0081 0.00812 1.19 1.4317 0.9854 1049317 Maybridge4_002867 OC(=O)CCNC(=O)Nc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C08 compound treatment -0.0898 -0.0898 -12.16 -0.0889 -0.0889 -12.99 -17.7807 -0.9995 3064055 Maybridge4_002868 Oc1c([I+]c2ccccc2)c(=O)[nH]c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C09 compound treatment 0.0202 0.0202 2.73 0.0121 0.0121 1.77 3.184 0.9778 3064056 Maybridge4_002869 N#CC(Cc1ccccc1)(Cc2ccccc2)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C10 compound treatment -0.0038 -0.00381 -0.52 1.0E-4 1.25E-4 0.02 -0.3521 -0.6817 1357025 Maybridge4_002870 CC1(C)c2cc(Cl)ccc2-n3c1cc(O)c(c4ccccc4)c3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C11 compound treatment -0.0208 -0.0208 -2.82 -0.0189 -0.0189 -2.76 -3.9435 -1.0 1019915 Maybridge4_002871 Cc1ccc(cc1)C(O)c2nccc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C12 compound treatment -0.0228 -0.0228 -3.09 -0.0229 -0.0229 -3.35 -4.5483 -0.9992 3064058 Maybridge4_002872 O/N=C/C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C13 compound treatment 0.0052 0.00519 0.7 0.0081 0.00812 1.19 1.336 0.9686 3064059 Maybridge4_002873 CC(C)/C(=N/O)/c1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C14 compound treatment 0.0052 0.00519 0.7 0.0081 0.00812 1.19 1.336 0.9686 1733383 Maybridge4_002874 CCCCC1(CO)C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C15 compound treatment 0.0042 0.00419 0.57 0.0061 0.0061 0.89 1.0315 0.9761 1134906 Maybridge4_002875 NC(=O)NC1C(Oc2ccccc2C1=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C16 compound treatment 0.0072 0.0072 0.97 0.0071 0.0071 1.04 1.423 0.9995 1708436 Maybridge4_002876 CSc1[nH]nc(NS(=O)(=O)c2ccc(Cl)cc2)c1c3ccccn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C17 compound treatment 0.0042 0.0042 0.57 -0.0019 -0.0019 -0.28 0.206 0.3258 1325632 Maybridge4_002877 CCCCc1c(O)c2cccc3c4ccccc4n(c1=O)c32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C18 compound treatment 0.0072 0.00719 0.97 0.0071 0.00712 1.04 1.4241 0.9994 3179393 Maybridge4_002878 O=C1NCCN1CC/N=C/c2ccc(C#N)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C19 compound treatment 0.0012 0.00119 0.16 -0.0019 -0.0019 -0.28 -0.0822 -0.2566 3064061 Maybridge4_002879 c1c2ccccc2c3ccc(oc13)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C20 compound treatment 0.0142 0.0142 1.92 0.0131 0.0131 1.91 2.713 1.0 1357662 Maybridge4_002880 CC(C)c1ccc(NN2C(=O)CC(C2=O)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C21 compound treatment 0.0162 0.0162 2.19 0.0211 0.0211 3.08 3.7309 0.986 1704922 Maybridge4_002881 COc1cc(C)c2C3CCC4(C)C(O)CCC4C3CCc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C22 compound treatment 0.0072 0.00719 0.97 0.0051 0.00513 0.75 1.2185 0.9917 1187010 Maybridge4_002882 Fc1ccc(C(=O)OCCn2ncc3ccccc3c2=O)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C23 mock treatment 0.0022 0.00219 0.3 0.0031 0.00313 0.46 0.5332 0.9777 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 C24 positive control -0.0898 -0.0898 -12.16 -0.0909 -0.0909 -13.28 -17.9873 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D01 compound treatment 0.0072 0.00719 0.97 0.0051 0.00512 0.75 1.2175 0.9916 1248994 Maybridge4_002883 CC(C)(C)OC(=O)NC1CCN(CC1)C(=O)CSCC(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D02 compound treatment 0.0202 0.0202 2.73 0.0201 0.0201 2.94 4.0105 0.9994 3064062 Maybridge4_002884 Cc1ccc(/N=C/2\SC3(CC3)C(=O)N2c4ccc(C)cc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D03 compound treatment -0.001 -0.001 -0.14 0.036 0.036 5.26 3.6239 0.6886 3179394 Maybridge4_002885 Clc1cccc(c1)/C(=C/C=C/c2ccccc2)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D04 compound treatment 0.0132 0.0132 1.79 0.0151 0.0151 2.21 2.8239 0.9945 3064063 Maybridge4_002886 Clc1cccc(/N=C/2\SC3(CC3)C(=O)N2c4cccc(Cl)c4)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D05 compound treatment 0.0062 0.0062 0.84 0.0071 0.0071 1.04 1.3273 0.9944 3179395 Maybridge4_002887 CCc1nn(C)c2c(=O)c(=O)c2n(C)[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D06 compound treatment 0.0122 0.0122 1.65 0.0081 0.00812 1.19 2.007 0.9869 3064064 Maybridge4_002888 CC1=NNC(=O)C1Oc2ccc(Cl)cc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D07 compound treatment 0.0022 0.00219 0.3 0.0031 0.00312 0.46 0.5322 0.978 3179396 Maybridge4_002889 CSC(=N)Nc1c(Cl)cccc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D08 compound treatment 0.0272 0.0272 3.68 0.0301 0.0301 4.4 5.7138 0.9961 3179397 Maybridge4_002890 Cc1nc(nc(NCCNc2ccc(cn2)C(F)(F)F)c1Cl)c3ccncc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D09 compound treatment 0.0032 0.00319 0.43 0.0031 0.00313 0.46 0.629 0.9996 3064065 Maybridge4_002891 Cc1cc(O)nc(SCC(=O)c2ccc(F)cc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D10 compound treatment 0.0062 0.0062 0.84 0.0071 0.00712 1.04 1.3293 0.9943 1513804 Maybridge4_002892 CCOC(=O)c1c(C)c(ccc1N(C)C)C2NC(=O)NC=C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D11 compound treatment -0.0048 -0.0048 -0.65 -0.0059 -0.0059 -0.86 -1.0688 -0.9904 3064066 Maybridge4_002893 O=C(CSc1nc2ccccc2c(=O)n1Cc3ccco3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D12 compound treatment 0.0022 0.00219 0.3 0.0031 0.00312 0.46 0.5322 0.978 3179501 Maybridge4_002894 CC(C)(C)c1ccc(cc1)/C(=N/O)/N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D13 compound treatment -0.0018 -0.0018 -0.24 -0.0109 -0.0109 -1.59 -1.2982 -0.8061 1669360 Maybridge4_002895 Clc1ccc(cc1)C(=O)Nc2cc(Cl)ccc2C(=O)OCC(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D14 compound treatment 0.0072 0.0072 0.97 0.0231 0.0231 3.38 3.076 0.8755 3064067 Maybridge4_002896 CC(C)Nc1nc(cc(c1C#N)C(F)(F)F)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D15 compound treatment 0.0022 0.00219 0.3 0.0041 0.00413 0.6 0.6366 0.9461 3064068 Maybridge4_002897 S=C(NC1CCCCC1)N2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D16 compound treatment 0.0052 0.00519 0.7 0.0071 0.00712 1.04 1.2326 0.9816 1715674 Maybridge4_002898 CN(C)c1nc(cc2C(=O)NC(=O)c21)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D17 compound treatment -0.0248 -0.0248 -3.36 -0.0239 -0.0239 -3.49 -4.843 -0.9998 3064069 Maybridge4_002899 CN(C)/C(=N/c1cc(C)c(C)cc1C)/NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D18 compound treatment 0.0012 0.0012 0.16 -9.0E-4 -8.95E-4 -0.13 0.0221 0.1061 3179502 Maybridge4_002900 COc1ccc(/N=c/2\scc(C)n2C(=O)c3ccccc3Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D19 compound treatment -0.0128 -0.0128 -1.73 -0.0099 -0.00988 -1.44 -2.2458 -0.9958 1153907 Maybridge4_002901 COc1ccc(OCC(O)CNC(C)(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D20 compound treatment -0.0528 -0.0528 -7.15 -0.0519 -0.0519 -7.58 -10.4162 -0.9996 3064070 Maybridge4_002902 Clc1cccc(Cl)c1c2cc(on2)c3ccccn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D21 compound treatment 2.0E-4 1.87E-4 0.03 0.0021 0.00212 0.31 0.2374 0.7623 1636805 Maybridge4_002903 Brc1ccc(OCC2CN(C(=O)O2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D22 compound treatment 0.0072 0.00719 0.97 0.0061 0.00613 0.9 1.3218 0.9992 3064071 Maybridge4_002904 CC(C)c1nc(/N=C/N(C)C)nc(=O)n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D23 mock treatment 0.0022 0.00219 0.3 0.0041 0.00412 0.6 0.6355 0.9465 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 D24 positive control -0.0898 -0.0898 -12.16 -0.0899 -0.0899 -13.13 -17.884 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E01 compound treatment 0.0032 0.00319 0.43 0.0021 0.00212 0.31 0.5246 0.987 3179503 Maybridge4_002905 O=C(CSc1ccccn1)Nc2ccccc2C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E02 compound treatment -0.0158 -0.0158 -2.14 -0.0159 -0.0159 -2.32 -3.155 -0.9992 3179504 Maybridge4_002906 N#CC1(N=C2C=CC=CN2N=C1c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E03 compound treatment 0.0022 0.00219 0.3 1.0E-4 1.35E-4 0.02 0.2233 0.7524 3064072 Maybridge4_002907 O=C1OC2(CCCCC2)OC(=O)C1=Cc3ccoc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E04 compound treatment 0.037 0.037 5.01 0.0475 0.0475 6.94 8.4496 0.9872 3179505 Maybridge4_002908 FC(F)(F)c1cc(nc(S/C=C/C(=O)c2ccccc2)c1C#N)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E05 compound treatment 0.0062 0.00619 0.84 0.0041 0.00412 0.6 1.0184 0.987 3064073 Maybridge4_002909 CNS(=O)(=O)c1ccc(Br)cc1I 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E06 compound treatment 0.0112 0.0112 1.52 0.0111 0.0111 1.62 2.2192 0.9994 3179506 Maybridge4_002910 CC(=O)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@H](OC(=O)C)[C@H]1OC(=O)C)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E07 compound treatment 0.0042 0.0042 0.57 0.0021 0.0021 0.31 0.6192 0.9584 1547193 Maybridge4_002911 CCNS(=O)(=O)c1cccc2c(N)cccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E08 compound treatment 0.0062 0.00619 0.84 0.0051 0.00512 0.75 1.1217 0.9984 1448662 Maybridge4_002912 CCc1c(O)c(Cc2ccccc2)c(=O)n(c3nccs3)c1c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E09 compound treatment 0.0102 0.0102 1.38 0.0081 0.0081 1.18 1.8135 0.9971 3179507 Maybridge4_002913 CCOC(=O)C(C#N)C1(C(=NN(C1=O)c2ccccc2)C)c3c(C)nn(c3O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E10 compound treatment -0.0868 -0.0868 -11.75 -0.0854 -0.0854 -12.48 -17.1319 -0.9996 3064074 Maybridge4_002914 Fc1ccc(cc1)C(=O)/C=C/S(=O)(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E11 compound treatment -0.0278 -0.0278 -3.76 -0.0249 -0.0249 -3.64 -5.2335 -0.9999 1495930 Maybridge4_002915 CC(C)C(OC(=O)c1ccccc1)c2nccc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E12 compound treatment 0.0302 0.0302 4.09 0.0241 0.0241 3.52 5.381 0.9972 1260619 Maybridge4_002916 COC(=O)c1sc2c(C)cc(Cl)c(C)c2c1C(=O)Oc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E13 compound treatment 0.0072 0.00719 0.97 0.0051 0.00512 0.75 1.2175 0.9916 1268159 Maybridge4_002917 CCn1c(=O)cc(O)c2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E14 compound treatment 0.0362 0.0362 4.9 0.0131 0.0131 1.91 4.8189 0.916 1134720 Maybridge4_002918 CCCCC1(COC(=O)c2ccc(OC)cc2)C(=O)N(N(C1=O)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E15 compound treatment 0.0182 0.0182 2.46 0.0231 0.0231 3.38 4.129 0.988 3063981 Maybridge4_002919 Clc1cc(Cl)c2c(=O)cc(oc2c1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E16 compound treatment -0.0118 -0.0118 -1.6 1.0E-4 1.05E-4 0.02 -1.119 -0.7003 3063982 Maybridge4_002920 O=C(CSc1nc(SCC(=O)c2ccccc2)c3ccccc3n1)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E17 compound treatment 0.0112 0.0112 1.52 0.0191 0.0191 2.79 3.0457 0.9588 1617223 Maybridge4_002921 Oc1c(Cc2ccccc2)c(=O)n3c4ccccc4c5cccc1c53 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E18 compound treatment -0.0148 -0.0148 -2.0 -0.0129 -0.0129 -1.88 -2.7493 -0.9995 3063983 Maybridge4_002922 Clc1ccc(CCN2C(=O)CSC2=S)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E19 compound treatment 0.0172 0.0172 2.33 0.0211 0.0211 3.08 3.8267 0.9904 3179508 Maybridge4_002923 CCc1c(C)oc2cc3ccccc3c2c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E20 compound treatment -0.0228 -0.0228 -3.09 -0.0319 -0.0319 -4.66 -5.4781 -0.98 1212790 Maybridge4_002924 O=C(CSc1nc2ccccc2c(=O)[nH]1)c3ccc(cc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E21 compound treatment 0.0102 0.0102 1.38 0.0121 0.0121 1.77 2.2267 0.9925 3179509 Maybridge4_002925 CC(OC(=O)C)C1CCC2C3CC[C@H]4CC(=O)CCC4(C)C3CCC12C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E22 compound treatment 0.0052 0.00519 0.7 0.0041 0.00412 0.6 0.9227 0.9971 1296117 Maybridge4_002926 O=C(OCCn1ncc2ccccc2c1=O)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E23 mock treatment 2.0E-4 1.85E-4 0.03 0.0011 0.00112 0.16 0.1339 0.8057 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 E24 positive control -0.0898 -0.0898 -12.16 -0.0899 -0.0899 -13.13 -17.884 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F01 compound treatment 0.0012 0.00119 0.16 0.0021 0.00212 0.31 0.3332 0.953 1646144 Maybridge4_002927 CCCCC1(CN2CCN(Cc3ccccc3)CC2)C(=O)N(N(C1=O)c4ccccc4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F02 compound treatment 0.0022 0.00219 0.3 -0.0019 -0.00188 -0.27 0.0156 0.0387 1353488 Maybridge4_002928 OC(COc1ccc(F)cc1)CS(=O)(=O)Cc2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F03 compound treatment 0.016 0.016 2.17 0.021 0.021 3.07 3.7015 0.9854 3064021 Maybridge4_002929 CCc1ccc(cc1)/C(=C/C=C/c2ccccc2)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F04 compound treatment 2.0E-4 1.97E-4 0.03 -9.0E-4 -8.95E-4 -0.13 -0.0736 -0.5514 1107774 Maybridge4_002930 Fc1ccc(NC(=S)C#N)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F05 compound treatment 0.0042 0.00419 0.57 -0.0019 -0.00188 -0.27 0.2071 0.3289 1733993 Maybridge4_002931 CCc1cccc(CC)c1NC(=S)Nc2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F06 compound treatment 0.0072 0.0072 0.97 0.0061 0.0061 0.89 1.3197 0.999 3179510 Maybridge4_002932 FC(F)(F)c1ccc(cc1)C(=O)Nc2ccc(cc2)C3=NCCO3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F07 compound treatment -0.0078 -0.0078 -1.06 -0.0029 -0.0029 -0.42 -1.0461 -0.9193 3064024 Maybridge4_002933 Cc1cccc(Cl)c1NC(=S)NC(Cc2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F08 compound treatment 0.0062 0.00619 0.84 0.0061 0.00612 0.89 1.2251 0.9995 1491434 Maybridge4_002934 C1CN(CCO1)c2nc(ns2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F09 compound treatment 0.0022 0.00219 0.3 0.0071 0.00712 1.04 0.9455 0.8736 1641045 Maybridge4_002935 CC(C)(CO)NC(=S)NCC1CCCO1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F10 compound treatment 0.0042 0.00419 0.57 0.0031 0.00313 0.46 0.7247 0.9944 3179511 Maybridge4_002936 O/N=C/c1c(F)cccc1F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F11 compound treatment 2.0E-4 1.97E-4 0.03 -0.0119 -0.0119 -1.74 -1.2101 -0.6962 3179512 Maybridge4_002937 Sc1nc2ccccc2c(=O)n1c3ccc(Cl)c(Cl)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F12 compound treatment 0.0042 0.00419 0.57 0.0021 0.00213 0.31 0.6214 0.9604 3064025 Maybridge4_002938 Cc1cc(nn1c2ccccc2)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F13 compound treatment -0.0048 -0.0048 -0.65 -0.0049 -0.00488 -0.71 -0.9634 -0.999 3064027 Maybridge4_002939 Clc1ccc(cc1)C(=O)COC(=O)c2ccccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F14 compound treatment -0.0038 -0.0038 -0.51 -0.0079 -0.0079 -1.15 -1.1797 -0.9339 3179513 Maybridge4_002940 CC(C)Sc1nc(cc(c1C#N)C(F)(F)F)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F15 compound treatment -0.0458 -0.0458 -6.2 -0.0439 -0.0439 -6.41 -8.9196 -0.9999 3179514 Maybridge4_002941 CCOC(=O)c1ccc(NC(=N)SCc2ccc(Cl)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F16 compound treatment -0.0078 -0.00781 -1.06 -0.0059 -0.00588 -0.86 -1.3549 -0.9946 3064028 Maybridge4_002942 Cc1onc(c1N)c2c(Cl)cccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F17 compound treatment -0.0278 -0.0278 -3.76 -0.0279 -0.0279 -4.08 -5.5435 -0.9992 3064029 Maybridge4_002943 Cc1cc(C)c(NC(=N)NN)cc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F18 compound treatment 0.0052 0.00519 0.7 0.0071 0.00712 1.04 1.2326 0.9816 3179515 Maybridge4_002944 COC(=O)c1c(noc1C(=O)NN)c2c(Cl)cccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F19 compound treatment -0.0238 -0.0238 -3.22 -0.0109 -0.0109 -1.59 -3.4042 -0.9472 1249379 Maybridge4_002945 COc1c(Cl)cccc1c2cn3ccc(C)cc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F20 compound treatment -0.0088 -0.00881 -1.19 -0.0129 -0.0129 -1.88 -2.1759 -0.9757 1721352 Maybridge4_002946 Oc1nsc(Nc2ccccc2)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F21 compound treatment 0.0062 0.00619 0.84 0.0071 0.00712 1.04 1.3284 0.9942 1132779 Maybridge4_002947 COc1ccc(COCC(O)CS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F22 compound treatment -0.0098 -0.00981 -1.33 -0.0099 -0.00988 -1.44 -1.9596 -0.9991 3064075 Maybridge4_002948 CC(C)(C)C(=O)OCc1nc(cs1)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F23 mock treatment 0.0012 0.00119 0.16 -9.0E-4 -8.75E-4 -0.13 0.0232 0.113 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 F24 positive control -0.0908 -0.0908 -12.29 -0.0899 -0.0899 -13.13 -17.9797 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G01 compound treatment 0.0192 0.0192 2.6 0.0171 0.0171 2.5 3.6048 0.9998 1511541 Maybridge4_002949 Fc1ccc(NC(=O)C(=S)NC2CCCCC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G02 compound treatment 0.0042 0.00419 0.57 0.0041 0.00413 0.6 0.828 0.9995 1391130 Maybridge4_002950 Clc1ccc(Nc2nnc3c4ccccc4c5ccccc5c3n2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G03 compound treatment 0.0032 0.00319 0.43 0.0041 0.00412 0.6 0.7312 0.9866 3179516 Maybridge4_002951 CC1C(=NN(C1=O)c2ccccc2)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G04 compound treatment 0.058 0.058 7.85 0.0381 0.0381 5.57 9.4886 0.9858 3179517 Maybridge4_002952 Cc1ccc2[nH]c(S/C=C/C(=O)c3ccccc3)nc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G05 compound treatment -0.0108 -0.0108 -1.46 -0.0089 -0.0089 -1.3 -1.9531 -0.9983 1247714 Maybridge4_002953 CNS(=O)(=O)c1c(I)ccc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G06 compound treatment 0.0052 0.00519 0.7 0.0051 0.00512 0.75 1.026 0.9995 3179612 Maybridge4_002954 CC(=O)N1[C@H](SC(C)(C)[C@@H]1C(=O)O)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G07 compound treatment 0.0052 0.0052 0.7 0.0041 0.0041 0.6 0.9216 0.9968 1286617 Maybridge4_002955 COc1cc2OC(C)(C)CC(=O)c2cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G08 compound treatment 0.0072 0.00719 0.97 0.0051 0.00512 0.75 1.2175 0.9916 3179613 Maybridge4_002956 CC(=O)OC(C#N)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G09 compound treatment 0.0042 0.00419 0.57 0.0051 0.00512 0.75 0.9303 0.9906 3064077 Maybridge4_002957 OC(=O)CCc1n[nH]c(=O)[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G10 compound treatment 0.0022 0.00219 0.3 0.0041 0.00413 0.6 0.6366 0.9461 3064078 Maybridge4_002958 Cc1c(cnn1c2ccccc2)c3nnnn3c4ccc(C)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G11 compound treatment 0.0012 0.00119 0.16 1.0E-4 1.35E-4 0.02 0.1276 0.7878 3179614 Maybridge4_002959 O=S(CC#N)c1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G12 compound treatment 2.0E-4 1.97E-4 0.03 0.0081 0.0081 1.18 0.8562 0.7229 3179615 Maybridge4_002960 FC(F)(F)c1cccc(OC(=O)c2cc3ccc4ccccc4c3s2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G13 compound treatment -0.0328 -0.0328 -4.44 -0.0399 -0.0399 -5.83 -7.2619 -0.991 3064081 Maybridge4_002961 CC(C)CC(C(O)c1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G14 compound treatment -0.0188 -0.0188 -2.55 -0.0209 -0.0209 -3.05 -3.9587 -0.9959 1388837 Maybridge4_002962 CCCCC1(COC(=O)Nc2cccc(Cl)c2)C(=O)N(N(C1=O)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G15 compound treatment 0.0042 0.00419 0.57 1.0E-4 1.25E-4 0.02 0.4137 0.7295 3064082 Maybridge4_002963 NC1=NC(C(N1)C(=O)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G16 compound treatment 0.0072 0.00719 0.97 0.0031 0.00312 0.46 1.0108 0.9405 3179616 Maybridge4_002964 CSc1nc2ccccc2c(=O)n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G17 compound treatment 0.0032 0.0032 0.43 -9.0E-4 -8.95E-4 -0.13 0.2136 0.4723 3179617 Maybridge4_002965 O=c1ss/c(=N/Cc2ccccc2)/n1Cc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G18 compound treatment -0.0408 -0.0408 -5.52 -0.0429 -0.0429 -6.27 -8.3376 -0.998 3064083 Maybridge4_002966 S=C(NCC1CC1)NCc2csc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G19 compound treatment -0.0308 -0.0308 -4.17 -0.0329 -0.0329 -4.81 -6.3472 -0.9975 1378931 Maybridge4_002967 C(NC1CCCCC1)C(CNC2CCCCC2)OCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G20 compound treatment 0.0222 0.0222 3.0 0.0261 0.0261 3.81 4.8219 0.993 3064084 Maybridge4_002968 CC(C)(C)c1ccc(NC(=O)c2cnccn2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G21 compound treatment 0.0052 0.00519 0.7 0.0051 0.00513 0.75 1.027 0.9995 1050158 Maybridge4_002969 COc1ccc2C3CCC4(C)C(CCC4=O)C3CCc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G22 compound treatment 0.0102 0.0102 1.38 0.0275 0.0275 4.02 3.8178 0.8985 1218870 Maybridge4_002970 O=C(Nc1cccnc1)c2cc3CCc4ccccc4-c3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G23 mock treatment -8.0E-4 -8.15E-4 -0.11 1.0E-4 1.3E-4 0.02 -0.0646 -0.5772 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 G24 positive control -0.0908 -0.0908 -12.29 -0.0919 -0.0919 -13.43 -18.1864 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H01 compound treatment 0.0042 0.00419 0.57 0.0051 0.00512 0.75 0.9303 0.9906 1264780 Maybridge4_002971 COc1ccc(NC(=O)C2CC(=C(C)CC2C(=O)O)C)c(n1)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H02 compound treatment 0.0032 0.00319 0.43 0.0051 0.00512 0.75 0.8346 0.9657 1569864 Maybridge4_002972 COc1ccc(COCC(O)CS(=O)(=O)Cc2ccc(C)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H03 compound treatment -0.001 -0.001 -0.14 0.001 0.001 0.15 0.0078 0.0391 1169171 Maybridge4_002973 OCCNN1C(=O)c2cccc3cccc(C1=O)c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H04 compound treatment 0.0022 0.00219 0.3 0.0031 0.00312 0.46 0.5322 0.978 1600308 Maybridge4_002974 Cc1onc(c1C2=NCCO2)c3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H05 compound treatment 0.0492 0.0492 6.66 0.0311 0.0311 4.54 7.923 0.9826 3179618 Maybridge4_002975 Cc1cccc(C)c1Nc2nc3c(C)cc(C)c(C)c3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H06 compound treatment 0.0042 0.00419 0.57 0.0031 0.00312 0.46 0.7237 0.9942 1417835 Maybridge4_002976 OC1CCCCC1S(=O)(=O)Cc2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H07 compound treatment -0.0208 -0.0208 -2.82 -0.0189 -0.0189 -2.76 -3.9435 -1.0 3064223 Maybridge4_002977 CCC(CO)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H08 compound treatment -0.0128 -0.0128 -1.73 -0.0179 -0.0179 -2.61 -3.0744 -0.9801 3179619 Maybridge4_002978 Clc1ccc2oc(=S)n(Cc3ccccc3)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H09 compound treatment 0.0062 0.00619 0.84 0.0031 0.00313 0.46 0.9161 0.9597 3064225 Maybridge4_002979 CNC(=S)NCCc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H10 compound treatment -0.0128 -0.0128 -1.73 -0.0099 -0.00988 -1.44 -2.2458 -0.9958 3179620 Maybridge4_002980 O=C(OCc1ccc2OCOc2c1)OCc3ccc4OCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H11 compound treatment 0.0022 0.00219 0.3 0.0011 0.00113 0.17 0.3266 0.9624 3179621 Maybridge4_002981 Cc1cc(C)nc(NC(=S)c2ccc(NC(=O)/C=C/C(=O)O)cc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H12 compound treatment -0.0108 -0.0108 -1.46 -0.0109 -0.0109 -1.59 -2.1598 -0.9991 3064227 Maybridge4_002982 NC(=N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H13 compound treatment 0.0062 0.00619 0.84 0.0041 0.00413 0.6 1.0195 0.9871 1447884 Maybridge4_002983 COc1cccc(C(=O)OCC(=O)c2ccccc2)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H14 compound treatment 0.0182 0.0182 2.46 0.0241 0.0241 3.52 4.2323 0.9847 3179622 Maybridge4_002984 CCOC(=O)c1cc(nc(S)c1C#N)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H15 compound treatment -0.0318 -0.0318 -4.31 -0.0309 -0.0309 -4.51 -6.2363 -0.9997 2077819 Maybridge4_002985 C[n+]1c(NC2CCCCC2)scc1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H16 compound treatment 0.0152 0.0152 2.06 0.0011 0.00112 0.16 1.571 0.7612 1009495 Maybridge4_002986 CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H17 compound treatment -0.0088 -0.00881 -1.19 -0.0199 -0.0199 -2.91 -2.8991 -0.9226 3179623 Maybridge4_002987 CCc1ccc(NC(=N)NC(=N)N)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H18 compound treatment 0.0122 0.0122 1.65 0.0061 0.0061 0.89 1.7983 0.9582 1395086 Maybridge4_002988 Cc1nc(nc(O)c1Cl)C2(CC3CC4CC(C3)C2)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H19 compound treatment 0.0262 0.0262 3.55 0.0161 0.0161 2.35 4.1716 0.9801 1725570 Maybridge4_002989 CC(C)(C)C(=O)Nc1ccc(cc1)c2cc3cc(Cl)ccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H20 compound treatment -0.0118 -0.0118 -1.6 -0.0129 -0.0129 -1.88 -2.4621 -0.9966 1661405 Maybridge4_002990 Cc1ccc(NC(=S)C(C#N)C(=O)N)cc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H21 compound treatment -0.0118 -0.0118 -1.6 -0.0109 -0.0109 -1.59 -2.2555 -1.0 1723738 Maybridge4_002991 Clc1ccc(N2C(CC(=O)NC2=S)c3ccccc3)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H22 compound treatment 0.0352 0.0352 4.76 0.0331 0.0331 4.84 6.7895 1.0 3179624 Maybridge4_002992 OCc1noc(n1)c2ccc(Cl)c(Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H23 mock treatment -8.0E-4 -8.15E-4 -0.11 0.0031 0.00312 0.46 0.2448 0.5213 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 H24 positive control -0.0898 -0.0898 -12.16 -0.0919 -0.0919 -13.43 -18.0906 -0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I01 compound treatment -0.0228 -0.0228 -3.09 -0.0269 -0.0269 -3.93 -4.9615 -0.9929 1401560 Maybridge4_002993 Clc1ccc(NC(=O)Nc2ccccc2)c(SCc3ccccc3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I02 compound treatment 2.0E-4 1.87E-4 0.03 0.0011 0.00113 0.17 0.1352 0.8059 1509609 Maybridge4_002994 CCSc1nnc2nc3c4ccccc4c5ccccc5c3nn12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I03 compound treatment 0.039 0.039 5.28 0.0865 0.0865 12.64 12.6703 0.925 3179625 Maybridge4_002995 O=C/1N(N=C(Nc2ccccc2)\C1=C\Nc3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I04 compound treatment 0.0532 0.0532 7.2 0.0501 0.0501 7.32 10.2689 1.0 3064579 Maybridge4_002996 Cn1cnnc1S/C=C/C(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I05 compound treatment 0.0042 0.00419 0.57 0.0051 0.00512 0.75 0.9303 0.9906 1063036 Maybridge4_002997 COc1cc(c(OC)cc1C(C)(C)C)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I06 compound treatment 0.0062 0.00619 0.84 0.0051 0.00512 0.75 1.1217 0.9984 3179626 Maybridge4_002998 CSc1ccc(cc1)C2N[C@@H](C(=O)O)C(C)(C)S2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I07 compound treatment 0.0022 0.0022 0.3 0.0091 0.0091 1.33 1.151 0.8444 1248980 Maybridge4_002999 CCNS(=O)(=O)c1ccc(cc1)c2oc3cc(ccc3c2Cl)S(=O)(=O)NCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I08 compound treatment -0.007 -0.007 -0.95 -0.006 -0.006 -0.88 -1.2898 -0.9992 3064580 Maybridge4_003000 O=C/1N2CCCCSC2=N\C1=C\c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I09 compound treatment 0.0072 0.0072 0.97 0.0021 0.0021 0.31 0.9064 0.8871 1326747 Maybridge4_003001 CN(C)c1ccc(cc1)C2Nc3[nH]nc(C)c3C4=C2C(=O)CCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I10 compound treatment 0.0042 0.0042 0.57 0.0041 0.0041 0.6 0.8259 0.9996 3179627 Maybridge4_003002 S=c1[nH]nc(c2ccccc2)c(c1C#N)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I11 compound treatment 0.0032 0.00319 0.43 0.0051 0.00513 0.75 0.8356 0.9655 3063889 Maybridge4_003003 COc1ccc2CC(=O)CCc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I12 compound treatment 0.0022 0.0022 0.3 0.0041 0.0041 0.6 0.6344 0.9477 1333404 Maybridge4_003004 CCCC1C2C(ON1c3ccc(Cl)c(Cl)c3)C(=O)N(C2=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I13 compound treatment -0.0398 -0.0398 -5.39 -0.0399 -0.0399 -5.83 -7.932 -0.9992 3063891 Maybridge4_003005 CC(C)CC(C(=O)c1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I14 compound treatment -0.0428 -0.0428 -5.79 -0.0409 -0.0409 -5.98 -8.3224 -0.9999 1366549 Maybridge4_003006 Clc1cc(Cl)cc(c1)N2C(=O)CC(C2=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I15 compound treatment -8.0E-4 -8.13E-4 -0.11 0.0041 0.00413 0.6 0.3494 0.569 1552090 Maybridge4_003007 O=c1c(coc2ccccc12)c3nnn[nH]3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I16 compound treatment 0.0072 0.0072 0.97 0.0131 0.0131 1.91 2.0429 0.9509 1232818 Maybridge4_003008 CSc1nc2ccccc2c(=O)n1CC(=O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I17 compound treatment 0.002 0.002 0.27 -0.007 -0.007 -1.02 -0.5315 -0.5028 3063892 Maybridge4_003009 COc1cc2ccc(=O)oc2cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I18 compound treatment 0.038 0.038 5.14 0.029 0.029 4.24 6.6339 0.9954 3063893 Maybridge4_003010 CN/1\C(=N/C(=O)C)\NC(=O)\C1=C/c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I19 compound treatment -0.0318 -0.0318 -4.31 -0.0309 -0.0309 -4.51 -6.2363 -0.9997 1630014 Maybridge4_003011 NC(CCc1ccccc1Cl)c2ccc3OCCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I20 compound treatment -0.0208 -0.0208 -2.82 -0.0229 -0.0229 -3.35 -4.3568 -0.9963 1530797 Maybridge4_003012 CCC1(CC)COC2(OC1)C(=O)Nc3ccc(F)cc32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I21 compound treatment 0.065 0.065 8.8 0.0385 0.0385 5.63 10.2 0.9766 3063895 Maybridge4_003013 Cc1cc(oc2cc3ccccc3c12)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I22 compound treatment 0.0052 0.00519 0.7 0.0051 0.00512 0.75 1.026 0.9995 3179717 Maybridge4_003014 Cc1cccc(c1)n2ncc3ccccc3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I23 mock treatment 0.0022 0.00219 0.3 0.0011 0.00112 0.16 0.3256 0.9614 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 I24 positive control -0.0898 -0.0898 -12.16 -0.0919 -0.0919 -13.43 -18.0906 -0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J01 compound treatment 0.0082 0.00819 1.11 0.0061 0.00612 0.89 1.4165 0.9944 1715355 Maybridge4_003015 OC(=O)COCC(=O)Nc1cnccn1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J02 compound treatment 0.0042 0.00419 0.57 0.0091 0.00912 1.33 1.3436 0.9274 1137874 Maybridge4_003016 Cc1cccc(C)c1n2c(n[nH]c2=S)C3CC4CCC3O4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J03 compound treatment 0.006 0.006 0.81 0.001 0.001 0.15 0.6779 0.8216 1593696 Maybridge4_003017 CN(C)N1C(=O)c2cccc3cccc(C1=O)c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J04 compound treatment 0.0082 0.00819 1.11 0.0061 0.00612 0.89 1.4165 0.9944 3063897 Maybridge4_003018 CC(=O)Nc1ccc(Br)c(c1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J05 compound treatment -0.0198 -0.0198 -2.68 -0.0189 -0.0189 -2.76 -3.8478 -0.9999 1249809 Maybridge4_003019 CC(C)c1ccc(Nc2nnns2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J06 compound treatment -0.0428 -0.0428 -5.79 -0.0439 -0.0439 -6.41 -8.6324 -0.9987 1591476 Maybridge4_003020 CCN(CC)c1nc2ccccc2c(=O)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J07 compound treatment -0.0298 -0.0298 -4.03 -0.0259 -0.0259 -3.78 -5.5283 -0.9995 1593840 Maybridge4_003021 CCN(CC)C(=S)Oc1ccccc1C(=O)Nc2ccc(Cl)c(Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J08 compound treatment -0.0198 -0.0198 -2.68 -0.0069 -0.0069 -1.01 -2.608 -0.9107 3063932 Maybridge4_003022 Clc1cc(Cl)cc(Oc2nc(ns2)c3ccccc3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J09 compound treatment 0.0072 0.00719 0.97 0.0051 0.00513 0.75 1.2185 0.9917 1389101 Maybridge4_003023 OC(=O)CCC(=O)Nc1cccc(F)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J10 compound treatment -0.0028 -0.0028 -0.38 -9.0E-4 -8.95E-4 -0.13 -0.3608 -0.899 3063933 Maybridge4_003024 Cc1nc(S)c(C#N)c(C)c1CCC#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J11 compound treatment 0.0032 0.00319 0.43 0.0041 0.00412 0.6 0.7312 0.9866 3179718 Maybridge4_003025 Cc1nnc(Nc2cccc(Cl)c2C)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J12 compound treatment -0.0128 -0.0128 -1.73 -0.0119 -0.0119 -1.74 -2.4545 -1.0 3063934 Maybridge4_003026 CNC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J13 compound treatment 0.0212 0.0212 2.87 0.0031 0.0031 0.45 2.3499 0.8088 1446584 Maybridge4_003027 Cc1cc(Br)ccc1NC(=S)Nc2cccc(NC(=O)c3ccccc3O)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J14 compound treatment -0.0098 -0.0098 -1.33 -0.0089 -0.0089 -1.3 -1.8574 -0.9999 3179719 Maybridge4_003028 CCOC(=O)c1cc(nc(O)c1C#N)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J15 compound treatment 0.0062 0.0062 0.84 0.0021 0.00212 0.31 0.8127 0.9086 3063936 Maybridge4_003029 O=c1cc(nc2scc(c3ccccc3)n12)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J16 compound treatment -0.0058 -0.0058 -0.79 -0.0059 -0.00588 -0.86 -1.1625 -0.999 3179720 Maybridge4_003030 CCOC(=O)NC(=S)Nc1ccc(cc1)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J17 compound treatment 0.0082 0.00819 1.11 0.0041 0.00412 0.6 1.2099 0.959 3063937 Maybridge4_003031 Cc1nc(S)nc(O)c1CC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J18 compound treatment -8.0E-4 -8.13E-4 -0.11 -0.0029 -0.00288 -0.42 -0.3749 -0.8632 3179721 Maybridge4_003032 Sc1nnc([nH]1)C2(CC3CC4CC(C3)C2)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J19 compound treatment -0.0148 -0.0148 -2.0 -0.0189 -0.0189 -2.76 -3.3692 -0.9876 3063939 Maybridge4_003033 COc1ccc(CCn2c(=S)[nH]c3cc(ccc23)C(F)(F)F)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J20 compound treatment 0.0112 0.0112 1.52 0.0081 0.0081 1.18 1.9092 0.9925 3179722 Maybridge4_003034 N#Cc1ccc(cc1)C2SCCCS2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J21 compound treatment -0.0188 -0.0188 -2.55 -0.0189 -0.0189 -2.76 -3.7521 -0.9992 3179723 Maybridge4_003035 FC(F)(F)c1cccc(c1)N2C(CC(=O)NC2=S)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J22 compound treatment 0.0082 0.00819 1.11 0.0061 0.00613 0.9 1.4175 0.9945 3063940 Maybridge4_003036 Oc1nnc(n2cccc12)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J23 mock treatment 0.0032 0.00319 0.43 0.0011 0.00112 0.16 0.4213 0.9125 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 J24 positive control -0.0908 -0.0908 -12.29 -0.0939 -0.0939 -13.72 -18.393 -0.9985 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K01 compound treatment -0.0528 -0.0528 -7.15 -0.0419 -0.0419 -6.12 -9.383 -0.997 1466072 Maybridge4_003037 CC(C)(C)c1ccc(CSCC(=O)Nc2ccccc2C#N)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K02 compound treatment -0.0038 -0.0038 -0.51 -0.0069 -0.0069 -1.01 -1.0764 -0.9514 1417054 Maybridge4_003038 COc1ccc(Cc2nc(n[nH]c2=S)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K03 compound treatment 0.0062 0.00619 0.84 0.0061 0.00612 0.89 1.2251 0.9995 1566854 Maybridge4_003039 Cc1ccc(C(=O)Nc2ccccc2)c(C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K04 compound treatment 0.0032 0.0032 0.43 0.0021 0.0021 0.31 0.5235 0.986 1404328 Maybridge4_003040 CCC1(CC)C(=O)c2cc3ccccc3cc2C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K05 compound treatment 0.0062 0.00619 0.84 0.0071 0.00712 1.04 1.3284 0.9942 1489684 Maybridge4_003041 CNC(=O)c1ccccc1Sc2ccccc2C(=O)NC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K06 compound treatment -0.0078 -0.00781 -1.06 -0.0129 -0.0129 -1.88 -2.0802 -0.9627 3179724 Maybridge4_003042 NC(=N)/N=C(\N)/Nc1ccc(Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K07 compound treatment -0.0018 -0.0018 -0.24 0.0051 0.0051 0.75 0.3548 0.4521 3063986 Maybridge4_003043 COC(=O)c1c2ccccc2c(C)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K08 compound treatment -0.019 -0.019 -2.57 -0.024 -0.024 -3.51 -4.2981 -0.9884 3179725 Maybridge4_003044 COc1ccc(/C=C\2/N=C3SC(C)C(=O)N3C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K09 compound treatment -0.0108 -0.0108 -1.46 -0.0109 -0.0109 -1.59 -2.1598 -0.9991 3063988 Maybridge4_003045 C/C(=C\c1ccccc1)/C(=N/O)/C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K10 compound treatment 0.0342 0.0342 4.63 0.0471 0.0471 6.88 8.1402 0.9814 3179726 Maybridge4_003046 N#C/C(=C\C(=C\N1CCOCC1)\c2ccccc2)/c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K11 compound treatment 0.0072 0.00719 0.97 0.0041 0.00413 0.6 1.1152 0.9737 1700846 Maybridge4_003047 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)n2ccnc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K12 compound treatment 0.0072 0.00719 0.97 0.0081 0.00812 1.19 1.5274 0.9951 1550463 Maybridge4_003048 O=C1CSCC(=O)N1c2cccnc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K13 compound treatment 0.0032 0.00319 0.43 0.0051 0.00512 0.75 0.8346 0.9657 1209004 Maybridge4_003049 COC(=O)C1=C(O)C2(CC(=C(O)C(C1)(C2)C(=O)O)C(=O)OC)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K14 compound treatment 0.0192 0.0192 2.6 0.0191 0.0191 2.79 3.8115 0.9994 3063990 Maybridge4_003050 FC(F)(F)Oc1ccc(/N=c/2\[nH]c(=O)c3ccccc3o2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K15 compound treatment 2.0E-4 1.97E-4 0.03 0.0011 0.0011 0.16 0.133 0.813 3179727 Maybridge4_003051 FC(F)(F)c1ccc(Oc2ccc(Oc3ccc(cn3)C(F)(F)F)cc2)nc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K16 compound treatment 0.0302 0.0302 4.09 0.0311 0.0311 4.54 6.1043 0.9986 3063992 Maybridge4_003052 COC(=O)/C=C\1/NCC(CNC1=O)OC(=O)c2ccc(cc2)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K17 compound treatment -0.0048 -0.0048 -0.65 1.0E-4 1.05E-4 0.02 -0.4489 -0.6903 1628564 Maybridge4_003053 C1Cc2nc(ccc2-c3ccccc13)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K18 compound treatment 0.0192 0.0192 2.6 0.0021 0.0021 0.31 2.0551 0.7853 3179728 Maybridge4_003054 CC1CC(CC(C)(C)C1)NC(=S)Nc2ccc(I)cc2F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K19 compound treatment 0.0072 0.00719 0.97 0.0041 0.00412 0.6 1.1141 0.9735 3063993 Maybridge4_003055 Cn1c(=O)n(C)c2ncn(CCCCn3cnc4n(C)c(=O)n(C)c(=O)c34)c2c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K20 compound treatment 0.0052 0.00519 0.7 0.0041 0.00412 0.6 0.9227 0.9971 3179729 Maybridge4_003056 CSc1cccc(c1)N2C(=O)C3CC=C(C)CC3C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K21 compound treatment 0.0022 0.00219 0.3 -0.0019 -0.00187 -0.27 0.0167 0.0414 1568172 Maybridge4_003057 OCC(C(O)c1ccccc1)N2C(=O)c3ccccc3C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K22 compound treatment -0.011 -0.011 -1.49 -0.008 -0.008 -1.17 -1.8793 -0.9928 1396421 Maybridge4_003058 NNC(=O)c1cc2CCc3ccccc3-c2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K23 mock treatment 0.0012 0.00119 0.16 0.0011 0.00112 0.16 0.2298 0.9999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 K24 positive control -0.0908 -0.0908 -12.29 -0.0909 -0.0909 -13.28 -18.0831 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L01 compound treatment 0.0012 0.00119 0.16 1.0E-4 1.25E-4 0.02 0.1265 0.7822 3179730 Maybridge4_003059 Cc1c(sc2nc(nn12)C(F)(F)F)C(=O)Cc3c(O)c4ccccc4oc3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L02 compound treatment 0.0032 0.00319 0.43 0.0021 0.00213 0.31 0.5256 0.9873 3063994 Maybridge4_003060 FC(F)(F)c1cc(cc(c1)C(F)(F)F)N2C(=O)CC3(CCCC3)C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L03 compound treatment -0.0028 -0.0028 -0.38 -0.0029 -0.0029 -0.42 -0.5674 -0.9985 3179731 Maybridge4_003061 CCOc1ccc(Br)cc1/C=N/c2ccc3OCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L04 compound treatment -0.0028 -0.00281 -0.38 -0.0019 -0.00188 -0.27 -0.463 -0.987 1505741 Maybridge4_003062 CC(C)c1ccc(NS(=O)(=O)c2ccc(cc2)N3C(=O)CCC3=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L05 compound treatment 0.0022 0.00219 0.3 0.0021 0.00212 0.31 0.4289 0.9997 3064031 Maybridge4_003063 Nc1ccccc1NC(=S)Nc2ccccc2C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L06 compound treatment 0.0022 0.0022 0.3 1.0E-4 1.05E-4 0.02 0.2211 0.7425 3064032 Maybridge4_003064 CN(C)c1nc2ccccc2c(=O)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L07 compound treatment -0.0268 -0.0268 -3.63 -0.0259 -0.0259 -3.78 -5.2411 -0.9998 3179732 Maybridge4_003065 CCN(CC)C(=S)Oc1ccc(I)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L08 compound treatment -0.0028 -0.00281 -0.38 -0.0059 -0.00588 -0.86 -0.8763 -0.9331 3179733 Maybridge4_003066 FC(F)(F)c1cc(Cl)c2nc(cn2c1)C(=O)NC(=O)Nc3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L09 compound treatment 0.0042 0.00419 0.57 0.0021 0.00213 0.31 0.6214 0.9604 1015049 Maybridge4_003067 CC(=O)Nc1ccc(Cl)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L10 compound treatment -8.0E-4 -8.03E-4 -0.11 1.0E-4 1.05E-4 0.02 -0.066 -0.6016 3064035 Maybridge4_003068 CCOC(=O)/C(=N/O)/C1=NN=C(N)SC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L11 compound treatment 0.0032 0.00319 0.43 0.0041 0.00412 0.6 0.7312 0.9866 3179734 Maybridge4_003069 CC(C)Nc1nnc(C)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L12 compound treatment 0.0022 0.00219 0.3 0.0031 0.00313 0.46 0.5332 0.9777 3064037 Maybridge4_003070 CN(C)C(=O)Nc1cc(C)n(n1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L13 compound treatment -0.0138 -0.0138 -1.87 -0.0139 -0.0139 -2.03 -2.7569 -0.9991 3179735 Maybridge4_003071 Cc1cccc(C)c1/N=C/2\NC(C)(CO)CS2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L14 compound treatment 0.0202 0.0202 2.73 0.0241 0.0241 3.52 4.4238 0.9922 1316254 Maybridge4_003072 Cc1cc2C(=O)NC(=O)c2c(Sc3ccc(Cl)cc3)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L15 compound treatment -0.0018 -0.00181 -0.25 -0.0019 -0.00188 -0.27 -0.3673 -0.9985 3064038 Maybridge4_003073 Clc1ccc(cc1)c2csc3nc(cc(=O)n23)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L16 compound treatment -8.0E-4 -8.13E-4 -0.11 0.0021 0.00212 0.31 0.1417 0.4303 1158628 Maybridge4_003074 CNC(=O)Nc1ccc(cc1Br)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L17 compound treatment -8.0E-4 -8.13E-4 -0.11 0.0031 0.0031 0.45 0.243 0.5205 3064039 Maybridge4_003075 FC(F)(F)c1cc(cc(c1)C(F)(F)F)n2c(S)nc3ccccc3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L18 compound treatment -8.0E-4 -8.03E-4 -0.11 -0.0049 -0.0049 -0.72 -0.5826 -0.8053 1188106 Maybridge4_003076 Clc1cccc(Cl)c1c2nscc2NC(=O)NN3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L19 compound treatment 0.0212 0.0212 2.87 0.0171 0.0171 2.5 3.7963 0.9976 3064040 Maybridge4_003077 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2cn3ccccc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L20 compound treatment -0.0388 -0.0388 -5.25 -0.0429 -0.0429 -6.27 -8.1462 -0.9961 3178150 Maybridge4_003078 CNC(=O)Oc1ccc(cc1)c2nc(CSc3ccc(Cl)cc3)cs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L21 compound treatment -0.0698 -0.0698 -9.45 -0.0709 -0.0709 -10.36 -14.0065 -0.9989 1216087 Maybridge4_003079 CC(C)c1ccc(NCC(O)CSc2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L22 compound treatment 0.0102 0.0102 1.38 0.0101 0.0101 1.48 2.0201 0.9994 3064086 Maybridge4_003080 OCc1nc(cs1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L23 mock treatment -0.0028 -0.00281 -0.38 -0.0019 -0.00188 -0.27 -0.463 -0.987 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 L24 positive control -0.0888 -0.0888 -12.02 -0.0909 -0.0909 -13.28 -17.8916 -0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M01 compound treatment 2.0E-4 1.97E-4 0.03 -0.0059 -0.0059 -0.86 -0.5902 -0.6849 1228182 Maybridge4_003081 O=C(Nc1ccc2OCOc2c1)C(=S)NCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M02 compound treatment 0.0022 0.0022 0.3 -0.0039 -0.0039 -0.57 -0.1921 -0.2992 3064088 Maybridge4_003082 CCOC(=O)CSc1nnc(c2ccccc2)c(=O)n1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M03 compound treatment -0.0038 -0.0038 -0.51 -0.0029 -0.00287 -0.42 -0.6601 -0.9947 3178151 Maybridge4_003083 CC1(C)OC(=O)C(=Cc2ccoc2)C(=O)O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M04 compound treatment 0.0062 0.00619 0.84 0.0061 0.00612 0.89 1.2251 0.9995 3178152 Maybridge4_003084 C[C@]1(O)CCC2C3CC[C@H]4CC(=O)/C(=C/c5ccccc5)/CC4(C)C3CCC21C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M05 compound treatment 0.0072 0.00719 0.97 0.0051 0.00512 0.75 1.2175 0.9916 2077623 Maybridge4_003085 CNC(=O)c1ccccc1[S+]2N(C)C(=O)c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M06 compound treatment 0.0172 0.0172 2.33 0.0241 0.0241 3.52 4.1366 0.9798 3064090 Maybridge4_003086 Cc1ccc(cc1)C(=O)/C=C/Nc2ccc(cc2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M07 compound treatment 0.0042 0.00419 0.57 0.0061 0.00612 0.89 1.0336 0.9757 3064091 Maybridge4_003087 FC(F)(F)C(=O)N1CCCc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M08 compound treatment 0.0062 0.0062 0.84 0.0071 0.0071 1.04 1.3273 0.9944 3178153 Maybridge4_003088 CN(C)/C=C/C=C/1\N=C(OC1=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M09 compound treatment 0.0052 0.0052 0.7 0.0021 0.0021 0.31 0.715 0.9311 1045240 Maybridge4_003089 O(c1ccccc1)c2nc(Oc3ccccc3)nc(Oc4ccccc4)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M10 compound treatment 0.0052 0.00519 0.7 0.0041 0.00413 0.6 0.9237 0.9972 1341049 Maybridge4_003090 Oc1c(Cc2ccccc2)c(=O)n(c3ccccc3)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M11 compound treatment 0.0072 0.00719 0.97 0.0081 0.00812 1.19 1.5274 0.9951 1250198 Maybridge4_003091 CCN1c2cc(NC(=O)CC)ccc2C(C)CC1(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M12 compound treatment 0.007 0.007 0.95 0.0045 0.0045 0.66 1.1352 0.9842 1276296 Maybridge4_003092 COC(=O)c1cc(=O)n2CCSc2c1C(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M13 compound treatment -0.0148 -0.0148 -2.0 -0.0149 -0.0149 -2.18 -2.9559 -0.9992 1660543 Maybridge4_003093 CCC(C)c1cc(N)nc2nc3ccccc3n12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M14 compound treatment 0.0042 0.00419 0.57 0.0041 0.00412 0.6 0.827 0.9995 1341769 Maybridge4_003094 Fc1ccc(cc1)N2C(=O)CC(C2=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M15 compound treatment 0.0042 0.00419 0.57 0.0031 0.00312 0.46 0.7237 0.9942 3178154 Maybridge4_003095 CCOC(=O)CCc1c(CC(=O)OCC)c[nH]c1/C=N/O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M16 compound treatment 0.0082 0.0082 1.11 0.0061 0.0061 0.89 1.4154 0.9941 3064093 Maybridge4_003096 OC(=O)c1ccccc1SC(CC(=O)c2ccc(F)cc2)c3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M17 compound treatment -0.0298 -0.0298 -4.03 -0.0289 -0.0289 -4.22 -5.8382 -0.9997 3178155 Maybridge4_003097 Clc1ccccc1N/C=C\C2=NN=NC2c3ccc(Br)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M18 compound treatment 0.0052 0.00519 0.7 0.0061 0.00612 0.89 1.1293 0.9928 3064095 Maybridge4_003098 CN(C)NC(=S)NCc1ccc(F)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M19 compound treatment 0.0262 0.0262 3.55 0.0251 0.0251 3.67 5.1015 0.9999 3178156 Maybridge4_003099 CC(=O)OC1CCC2C3CC[C@H]4C[C@@H]5C[C@@H]5[C@H](O)C4(C)C3CCC12C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M20 compound treatment 0.0052 0.00519 0.7 0.0041 0.00412 0.6 0.9227 0.9971 1273753 Maybridge4_003100 S=C(N1CCN(Cc2ccccc2)CC1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M21 compound treatment -0.0098 -0.0098 -1.33 -0.0089 -0.0089 -1.3 -1.8574 -0.9999 3064162 Maybridge4_003101 CCOC(=O)/N=C(/c1ccc(Cl)cc1)\c2cc3ccccc3cn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M22 compound treatment 0.0082 0.00819 1.11 0.0061 0.00613 0.9 1.4175 0.9945 1623253 Maybridge4_003102 CCOC(=O)CC(Sc1ccccc1N)c2cc(OC)c(OC)c(OC)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M23 mock treatment 2.0E-4 1.87E-4 0.03 -0.0029 -0.00288 -0.42 -0.2791 -0.6632 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 M24 positive control -0.0898 -0.0898 -12.16 -0.0979 -0.0979 -14.3 -18.7105 -0.9967 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N01 compound treatment -0.0338 -0.0338 -4.58 -0.0289 -0.0289 -4.22 -6.2211 -0.9992 3178157 Maybridge4_003103 CN(C)c1ccc(/C=C(\C#N)/c2ccc(C)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N02 compound treatment 0.0032 0.00319 0.43 0.0041 0.00413 0.6 0.7323 0.9864 3178158 Maybridge4_003104 FC(F)(F)Oc1ccc(OCc2n[nH]c(=S)o2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N03 compound treatment -0.0178 -0.0178 -2.41 -0.0189 -0.0189 -2.76 -3.6564 -0.9977 1090055 Maybridge4_003105 CC(C)c1ccc(cc1)N2Cc3cc(ccc3N=C2)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N04 compound treatment 0.0092 0.00919 1.24 0.0041 0.00412 0.6 1.3056 0.9447 3064190 Maybridge4_003106 FC(F)(F)Oc1ccc(OC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N05 compound treatment -0.0128 -0.0128 -1.73 -0.0099 -0.00988 -1.44 -2.2458 -0.9958 3178159 Maybridge4_003107 Cc1cc(Cl)ccc1NC(=N)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N06 compound treatment -0.0148 -0.0148 -2.0 -0.0149 -0.0149 -2.18 -2.9559 -0.9992 3178160 Maybridge4_003108 FC(F)(F)c1cnc(NCCNC(=O)C(F)(F)Sc2ccccc2)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N07 compound treatment -8.0E-4 -8.15E-4 -0.11 0.0031 0.00312 0.46 0.2448 0.5213 3064194 Maybridge4_003109 CCN(CC)C(=S)Oc1ccc(C#N)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N08 compound treatment -0.0068 -0.0068 -0.92 1.0E-4 1.05E-4 0.02 -0.6404 -0.6953 3064195 Maybridge4_003110 CC(C)(C)CC(C)(C)NC(=O)c1cccc(/N=C/c2ccccc2O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N09 compound treatment -0.0128 -0.0128 -1.73 -0.0089 -0.0089 -1.3 -2.1446 -0.9899 1463402 Maybridge4_003111 CCc1ccccc1NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N10 compound treatment -0.0038 -0.00381 -0.52 1.0E-4 1.3E-4 0.02 -0.3516 -0.6807 3064198 Maybridge4_003112 Clc1ccc(SC(=S)NC2CCCCC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N11 compound treatment -0.0438 -0.0438 -5.93 -0.0559 -0.0559 -8.17 -9.9679 -0.9876 1288025 Maybridge4_003113 Clc1ccc(cc1)C(=O)COC(=O)c2ccccc2NCc3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N12 compound treatment 0.0032 0.0032 0.43 0.0051 0.0051 0.75 0.8335 0.9665 3064199 Maybridge4_003114 OC(=O)c1cc(O)nc2c(cccc12)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N13 compound treatment -0.0018 -0.00181 -0.25 -9.0E-4 -8.75E-4 -0.13 -0.264 -0.9539 3178161 Maybridge4_003115 CC1CCCC(C)N1C(=S)NCCCN2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N14 compound treatment 0.0062 0.00619 0.84 0.0051 0.00513 0.75 1.1228 0.9985 3178162 Maybridge4_003116 CCOC(=O)c1cc(nc(OC(=O)N(C)C)c1C#N)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N15 compound treatment 0.0112 0.0112 1.52 0.0151 0.0151 2.21 2.6324 0.9832 3064201 Maybridge4_003117 COc1ccc(/N=C/2\SCC(=O)N2CCc3ccc(OC)c(OC)c3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N16 compound treatment 0.0022 0.00219 0.3 0.0051 0.00512 0.75 0.7388 0.9176 3178163 Maybridge4_003118 Clc1cn(CCC#N)cc(Cl)c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N17 compound treatment -8.0E-4 -8.13E-4 -0.11 -9.0E-4 -8.75E-4 -0.13 -0.1682 -0.9972 3064203 Maybridge4_003119 CC1=NNC(=O)C1Cc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N18 compound treatment 0.0032 0.00319 0.43 0.0041 0.00412 0.6 0.7312 0.9866 1440599 Maybridge4_003120 CCOC(=O)Cn1c(noc1=O)c2c(Cl)cccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N19 compound treatment -0.0408 -0.0408 -5.52 -0.0339 -0.0339 -4.95 -7.4078 -0.9985 3178164 Maybridge4_003121 Cc1cc(C)c(OC(=O)/C=C/c2cccs2)c(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N20 compound treatment 0.0012 0.00119 0.16 0.0041 0.00412 0.6 0.5398 0.8654 3064205 Maybridge4_003122 CSc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(n1)c3ccccn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N21 compound treatment -0.0138 -0.0138 -1.87 -0.0169 -0.0169 -2.47 -3.0668 -0.9906 1468063 Maybridge4_003123 CC(C)c1ccc(NCC(O)COc2ccc(Cl)c(Cl)c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N22 compound treatment -0.0078 -0.00781 -1.06 -0.0089 -0.00887 -1.3 -1.6638 -0.9949 3064206 Maybridge4_003124 O=C1CNC(=S)N1CCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N23 mock treatment -0.0018 -0.00181 -0.25 -0.0029 -0.00288 -0.42 -0.4706 -0.9672 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 N24 positive control -0.0928 -0.0928 -12.56 -0.0919 -0.0919 -13.43 -18.3778 -0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O01 compound treatment -0.0058 -0.00581 -0.79 1.0E-4 1.25E-4 0.02 -0.5435 -0.6906 1118081 Maybridge4_003125 NNC(=O)CNc1ccc2OCOc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O02 compound treatment 0.0182 0.0182 2.46 0.0271 0.0271 3.96 4.5423 0.9739 3178165 Maybridge4_003126 CCOC(=O)c1cnc(S/C=C/C(=O)c2ccc(C)cc2)nc1N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O03 compound treatment 0.0012 0.00119 0.16 1.0E-4 1.35E-4 0.02 0.1276 0.7878 1121873 Maybridge4_003127 OC(=O)c1ccccc1S(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O04 compound treatment -0.0428 -0.0428 -5.79 -0.0399 -0.0399 -5.83 -8.2191 -1.0 3064232 Maybridge4_003128 Clc1ccc(cc1)C(=O)O/C=C/C(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O05 compound treatment 2.0E-4 1.87E-4 0.03 1.0E-4 1.25E-4 0.02 0.0308 0.9869 3178166 Maybridge4_003129 CNC(=O)c1cccc2cccc(Br)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O06 compound treatment -0.0018 -0.0018 -0.24 0.0171 0.0171 2.5 1.5946 0.635 3178167 Maybridge4_003130 COc1ccc(cc1)C(=O)/C=C/Nc2ccc(cc2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O07 compound treatment -0.0028 -0.00281 -0.38 1.0E-4 1.25E-4 0.02 -0.2564 -0.6725 3064235 Maybridge4_003131 N#CN=C(NC1CCCCC1)NC2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O08 compound treatment -0.0018 -0.0018 -0.24 -0.0069 -0.0069 -1.01 -0.885 -0.8537 3178168 Maybridge4_003132 Fc1ccc(cc1)C(=O)/C=C/Sc2nc3cc(Cl)ccc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O09 compound treatment -0.0098 -0.00981 -1.33 -0.0119 -0.0119 -1.74 -2.1683 -0.9912 1715504 Maybridge4_003133 CN1C(=O)C(Cc2ccccc2)(c3ccccc13)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O10 compound treatment 2.0E-4 1.87E-4 0.03 -9.0E-4 -8.65E-4 -0.13 -0.0715 -0.5543 1565110 Maybridge4_003134 CN(C)C(=O)Oc1cc(C)n(C)c(=O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O11 compound treatment -0.0018 -0.00181 -0.25 -0.0029 -0.00287 -0.42 -0.4696 -0.9676 3064240 Maybridge4_003135 C/C=C(\C(=N\O)\C)/c1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O12 compound treatment -0.0058 -0.0058 -0.79 -0.0099 -0.0099 -1.45 -1.5778 -0.9589 1124022 Maybridge4_003136 CC(=O)n1c(cc(c(C#N)c1=O)c2ccc(C)cc2)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O13 compound treatment 2.0E-4 1.97E-4 0.03 1.0E-4 1.05E-4 0.02 0.0297 0.965 1736617 Maybridge4_003137 COc1ccc(cc1)c2nc([nH]c(=O)c2C#N)N(C)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O14 compound treatment -0.0378 -0.0378 -5.12 -0.0444 -0.0444 -6.49 -8.2054 -0.9931 3178250 Maybridge4_003138 FC(F)(F)c1ccc(/C=C(\C#N)/c2c[nH]c3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O15 compound treatment 0.0052 0.00519 0.7 0.0011 0.00113 0.17 0.6138 0.8507 1429244 Maybridge4_003139 CCOC(=O)Cc1c(C)[nH]c(C(=O)OCC)c1CC(=O)OCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O16 compound treatment -0.0018 -0.00181 -0.25 -0.0029 -0.00288 -0.42 -0.4706 -0.9672 1373405 Maybridge4_003140 CC(=O)SC1CC(=O)N(C1=O)c2ccc(cc2)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O17 compound treatment -0.0138 -0.0138 -1.87 -0.0184 -0.0184 -2.69 -3.2218 -0.9842 3178251 Maybridge4_003141 O=C(C/C(=C\1/Cc2ccccc2C1=O)/c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O18 compound treatment 0.0012 0.00119 0.16 -0.0029 -0.00288 -0.42 -0.1834 -0.4078 3064242 Maybridge4_003142 CN(C)NC(=S)NCc1ccc(C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O19 compound treatment -0.0038 -0.00381 -0.52 1.0E-4 1.25E-4 0.02 -0.3521 -0.6817 3178252 Maybridge4_003143 CCOC(=O)OC1CCC2C3CCC4=CC(=O)C(=C)CC4(C)C3CCC12C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O20 compound treatment -0.0118 -0.0118 -1.6 -0.0119 -0.0119 -1.74 -2.3588 -0.9991 1442612 Maybridge4_003144 Cc1cc(NCn2ncc3ccccc3c2=O)ccc1Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O21 compound treatment -0.0088 -0.00881 -1.19 -0.0109 -0.0109 -1.59 -1.9693 -0.9899 3178253 Maybridge4_003145 Brc1ccc(cc1)c2cnc(/C=C/C=C/N3CCOCC3)s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O22 compound treatment 0.0032 0.00319 0.43 0.0011 0.00113 0.17 0.4223 0.9137 1286622 Maybridge4_003146 O=C1c2ccccc2-c3c1c4ccccc4c(=O)n3CC5CC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O23 mock treatment -0.0058 -0.00581 -0.79 -0.0079 -0.00787 -1.15 -1.369 -0.9829 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 O24 positive control -0.0928 -0.0928 -12.56 -0.0929 -0.0929 -13.57 -18.4811 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P01 compound treatment -0.0468 -0.0468 -6.34 -0.0439 -0.0439 -6.41 -9.0153 -1.0 3178254 Maybridge4_003147 COc1ccc(/C=C(\C#N)/c2ccc(OC)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P02 compound treatment 0.0122 0.0122 1.65 0.0521 0.0521 7.61 6.5508 0.8409 1202102 Maybridge4_003148 COc1ccc(cc1OC)C2SC(=S)NC(=C2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P03 compound treatment -0.0038 -0.00381 -0.52 0.0011 0.00112 0.16 -0.2488 -0.4593 3178255 Maybridge4_003149 O=C(NC(=S)N1CCCCC1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P04 compound treatment -0.0018 -0.00181 -0.25 -9.0E-4 -8.65E-4 -0.13 -0.2629 -0.9524 3178256 Maybridge4_003150 Cc1cc(Sc2ccc(Cl)cc2)nc(n1)c3ccccn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P05 compound treatment -0.0048 -0.00481 -0.65 -0.0069 -0.00688 -1.0 -1.171 -0.978 3064323 Maybridge4_003151 CCOC(=O)NC(=S)Nc1ccc(F)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P06 compound treatment -0.0018 -0.00181 -0.25 -0.0029 -0.00288 -0.42 -0.4706 -0.9672 1496124 Maybridge4_003152 Nc1nc(Cc2ccc(F)cc2F)no1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P07 compound treatment -8.0E-4 -8.13E-4 -0.11 -9.0E-4 -8.75E-4 -0.13 -0.1682 -0.9972 1646965 Maybridge4_003153 Oc1cc(O)n(Cc2ccco2)c(=S)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P08 compound treatment 0.0322 0.0322 4.36 0.0191 0.0191 2.79 5.0559 0.9768 3178257 Maybridge4_003154 COc1cc(NC(=O)C(Sc2nc(C)cc(C)c2C#N)c3ccccc3)c(OC)cc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P09 compound treatment -0.0028 -0.0028 -0.38 -0.0079 -0.0079 -1.15 -1.084 -0.8926 1555108 Maybridge4_003155 Sc1nc2ccccc2c(=O)n1CCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P10 compound treatment -8.0E-4 -8.13E-4 -0.11 -0.0019 -0.00187 -0.27 -0.2705 -0.9204 1688911 Maybridge4_003156 CN(C(=O)N(C)C(=O)c1ccccc1)C(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P11 compound treatment -0.0198 -0.0198 -2.68 -0.0239 -0.0239 -3.49 -4.3644 -0.9915 1186033 Maybridge4_003157 CCNC(=S)Nc1ccc(NC(=O)c2ccccc2O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P12 compound treatment -0.0038 -0.0038 -0.51 -0.0029 -0.00288 -0.42 -0.6611 -0.9949 3064360 Maybridge4_003158 CN(C)/C=N/c1nonc1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P13 compound treatment -0.0518 -0.0518 -7.01 -0.0429 -0.0429 -6.27 -9.3906 -0.9984 3178258 Maybridge4_003159 COc1ccccc1/C=C(\C#N)/c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P14 compound treatment -0.0318 -0.0318 -4.31 -0.0309 -0.0309 -4.51 -6.2363 -0.9997 1641024 Maybridge4_003160 CC(C)NC(=O)Oc1noc2ccc(Cl)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P15 compound treatment -0.0058 -0.0058 -0.79 -0.0049 -0.00487 -0.71 -1.0581 -0.9988 3178259 Maybridge4_003161 CS/C(=N\c1c(C)cccc1C)/N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P16 compound treatment -0.0108 -0.0108 -1.46 -0.0099 -0.0099 -1.45 -2.0564 -1.0 1687023 Maybridge4_003162 CC(C)(C)C(=O)Nc1cccc(c1)c2cc(no2)c3c(Cl)cccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P17 compound treatment -0.0028 -0.00281 -0.38 -0.0059 -0.00587 -0.86 -0.8752 -0.9333 3064362 Maybridge4_003163 Cc1nc(S)nc(O)c1Cc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P18 compound treatment 0.0122 0.0122 1.65 0.0121 0.0121 1.77 2.4182 0.9994 1159384 Maybridge4_003164 COC(=O)c1c(NC(=O)NCc2ccccc2)onc1c3c(Cl)cccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P19 compound treatment -0.0388 -0.0388 -5.25 -0.0319 -0.0319 -4.66 -7.0097 -0.9982 1135236 Maybridge4_003165 Clc1ccc(cc1)C(=O)Oc2ccccc2OCC(=O)NCc3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P20 compound treatment -0.0018 -0.00181 -0.25 -0.0029 -0.00288 -0.42 -0.4706 -0.9672 3178260 Maybridge4_003166 CSc1nc(NC(=O)NS(=O)(=O)Cc2ccc(Cl)cc2Cl)nc(n1)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P21 compound treatment -0.0018 -0.00181 -0.25 1.0E-4 1.25E-4 0.02 -0.1606 -0.6528 1287410 Maybridge4_003167 CSc1nc2ccccc2c(=O)n1c3cccnc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P22 compound treatment -8.0E-4 -8.13E-4 -0.11 0.0021 0.00212 0.31 0.1417 0.4303 3178261 Maybridge4_003168 COC(=O)c1ccc(nc1)C(=O)Nc2ccc(cc2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P23 mock treatment -0.0128 -0.0128 -1.73 -0.0119 -0.0119 -1.74 -2.4545 -1.0 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2057 P24 positive control -0.0898 -0.0898 -12.16 -0.0929 -0.0929 -13.57 -18.194 -0.9985 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A01 compound treatment 0.0027 0.0024 0.33 -0.005 -0.00426 -0.62 -0.2103 -0.2994 1382867 Maybridge4_004225 C1Oc2ccc(cc2O1)C3Nc4ccccc4S3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A02 compound treatment 0.0027 0.00237 0.32 -0.0021 -0.00131 -0.19 0.0916 0.2451 3064994 Maybridge4_004226 CN(C)C(=O)Oc1nnc(SCc2ccc(C)cc2)n1c3cccc(Cl)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A03 compound treatment 0.0037 0.0034 0.46 0.009 0.00977 1.43 1.335 0.8901 1421127 Maybridge4_004227 Cc1c(cc(c2ccccc2)n1c3ccccc3)C(=O)Nc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A04 compound treatment 0.0077 0.00737 1.0 -1.0E-4 6.89E-4 0.1 0.7769 0.7745 3178293 Maybridge4_004228 CC(C)Sc1nnc(OC(=O)N(C)C)n1c2cccc(c2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A05 compound treatment -0.0063 -0.0066 -0.89 0.0069 0.00767 1.12 0.1607 0.1122 1234864 Maybridge4_004229 N#Cc1ccc(cc1)c2csc(n2)c3ccc(cc3)C4SCCS4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A06 compound treatment 0.0057 0.00537 0.73 9.0E-4 0.00169 0.25 0.6888 0.8969 3178294 Maybridge4_004230 CSc1nnc(O)c2cc(C)nn12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A07 compound treatment -0.0253 -0.0256 -3.47 -0.0211 -0.0203 -2.97 -4.5509 -0.9971 3064995 Maybridge4_004231 Cc1ccc(cc1)c2csc(COC(=O)C(C)(C)C)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A08 compound treatment -0.0283 -0.0286 -3.87 -0.025 -0.0242 -3.54 -5.241 -0.999 3178295 Maybridge4_004232 Fc1ccc(Cn2ccnc2c3ccc(cc3)C(F)(F)F)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A09 compound treatment 0.0177 0.0174 2.36 0.0119 0.0127 1.85 2.9747 0.9929 3064997 Maybridge4_004233 CCn1nc(C)c(Br)c1c2nc(no2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A10 compound treatment 0.0057 0.00537 0.73 0.0029 0.00369 0.54 0.8954 0.9891 3178296 Maybridge4_004234 Cc1nc(C)c(s1)c2nnc(S)n2c3ccccc3C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A11 compound treatment 0.0067 0.0064 0.87 0.004 0.00472 0.69 1.1004 0.9936 1124397 Maybridge4_004235 Cc1oc(cc1c2cc(N)n(n2)c3ccc(cc3)S(=O)(=O)N)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A12 compound treatment 0.0057 0.00537 0.73 0.0029 0.00369 0.54 0.8954 0.9891 3064998 Maybridge4_004236 Cn1c(SCc2ccc(cc2)C(F)(F)F)nnc1C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A13 compound treatment 0.0367 0.0364 4.93 0.0339 0.0347 5.07 7.0665 0.9999 3178384 Maybridge4_004237 Cc1n(CCSCc2c(F)cccc2Cl)c(c3ccccc3)c4cn[nH]c(=O)c14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A14 compound treatment 0.0027 0.00237 0.32 -1.0E-4 6.89E-4 0.1 0.2983 0.8863 1628717 Maybridge4_004238 NNC(=O)c1csc(Cc2c(Cl)cccc2Cl)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A15 compound treatment -3.0E-4 -5.98E-4 -0.08 0.0019 0.00267 0.39 0.2185 0.5486 3064999 Maybridge4_004239 CCN(CC)c1cnn(c2ccc(cc2)C(F)(F)F)c(=O)c1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A16 compound treatment 0.0227 0.0224 3.03 0.032 0.0328 4.79 5.53 0.9757 1426168 Maybridge4_004240 NNC(=O)c1csc(COc2cc(Cl)cc(Cl)c2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A17 compound treatment 0.0057 0.00537 0.73 0.0029 0.00369 0.54 0.8954 0.9891 1381395 Maybridge4_004241 COC(=O)c1ccc(o1)S(=O)(=O)NCc2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A18 compound treatment 0.0037 0.00337 0.46 9.0E-4 0.00169 0.25 0.4973 0.9583 3065000 Maybridge4_004242 CC(C)n1c(S)nc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A19 compound treatment 0.0057 0.00537 0.73 0.0019 0.00269 0.39 0.7921 0.9582 3065124 Maybridge4_004243 CC(C)(C)c1nnc(S)[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A20 compound treatment -0.0213 -0.0216 -2.92 -0.0151 -0.0143 -2.09 -3.5481 -0.9866 1241496 Maybridge4_004244 CC(C)(C)c1ccc(cc1)c2noc(CCn3c(=O)oc4ccccc34)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A21 compound treatment 0.0037 0.00337 0.46 0.0029 0.00369 0.54 0.7039 0.9966 3178385 Maybridge4_004245 CC(Oc1ccc(Cl)cc1Cl)/C(=N/O)/N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A22 compound treatment 0.0047 0.00437 0.59 9.0E-4 0.00169 0.25 0.5927 0.9246 3178386 Maybridge4_004246 Cc1cc(no1)c2nnc(o2)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A23 mock treatment 0.0067 0.00637 0.86 9.0E-4 0.00169 0.25 0.7842 0.8741 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 A24 positive control -0.0943 -0.0946 -12.81 -0.0991 -0.0983 -14.37 -19.2146 -0.9984 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B01 compound treatment 0.0197 0.0194 2.63 0.0199 0.0207 3.02 3.9927 0.9976 3065125 Maybridge4_004247 Cc1nc(sc1C(=O)Sc2ccc(C)cc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B02 compound treatment 0.0117 0.0114 1.54 0.011 0.0118 1.72 2.3074 0.9985 3178387 Maybridge4_004248 CCOC(=O)c1cc2c(NCc3ccc(Cl)cc3Cl)nccc2nc1C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B03 compound treatment 0.0067 0.00637 0.86 0.0039 0.00469 0.69 1.0944 0.9935 3065126 Maybridge4_004249 NNC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B04 compound treatment 0.0187 0.0184 2.49 0.018 0.0188 2.74 3.7007 0.9988 3178388 Maybridge4_004250 CCOC(=O)c1cc(on1)c2ccnn2S(=O)(=O)c3cccc(c3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B05 compound treatment 0.0027 0.00237 0.32 -0.0031 -0.00231 -0.34 -0.0117 -0.0251 1700962 Maybridge4_004251 COC(=O)c1c(C)nn(C(=O)c2ccc(C)cc2)c1c3cc(C)on3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B06 compound treatment -0.016 -0.0163 -2.21 -0.019 -0.0182 -2.66 -3.4437 -0.9956 3178389 Maybridge4_004252 Cc1nc2ccccn2c1c3ccnc(S)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B07 compound treatment 0.0047 0.00437 0.59 0.0029 0.00369 0.54 0.7997 0.9989 3065128 Maybridge4_004253 Cc1nc(cs1)c2c(C)onc2C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B08 compound treatment 7.0E-4 3.72E-4 0.05 0.0029 0.00369 0.54 0.4168 0.7698 3178390 Maybridge4_004254 CC(O)c1cc(no1)c2ccc(Cl)cc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B09 compound treatment 0.001 7.02E-4 0.1 0.004 0.00477 0.7 0.5599 0.7961 3065129 Maybridge4_004255 CN(C)/C=C/C(=O)c1csc(C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B10 compound treatment -0.0273 -0.0276 -3.74 -0.0281 -0.0273 -3.99 -5.4655 -0.9994 3065175 Maybridge4_004256 Cc1onc(c1c2ccnn2C(=O)c3ccc(Cl)cc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B11 compound treatment -0.0513 -0.0516 -6.99 -0.0501 -0.0493 -7.21 -10.0359 -0.9999 3178391 Maybridge4_004257 Cc1ccc(cc1)C(=O)Sc2ncc(cc2Cl)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B12 compound treatment -0.0043 -0.0046 -0.62 -0.009 -0.00823 -1.2 -1.2905 -0.953 3065177 Maybridge4_004258 COC(OC)c1nc(SCC#N)c(C#N)cc1C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B13 compound treatment 0.0037 0.00337 0.46 -0.0031 -0.00231 -0.34 0.084 0.148 3178392 Maybridge4_004259 Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Sc3nnc(n3C)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B14 compound treatment 0.0127 0.0124 1.68 0.006 0.00677 0.99 1.8865 0.9682 3065178 Maybridge4_004260 Cc1nccc(n1)c2cc(no2)c3cccc(c3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B15 compound treatment 0.0287 0.0284 3.84 0.0179 0.0187 2.73 4.6476 0.9859 3178393 Maybridge4_004261 FC(F)(F)c1ccc(cc1)n2ccc(=O)c(n2)C(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B16 compound treatment -0.0093 -0.0096 -1.3 -0.0151 -0.0143 -2.09 -2.3994 -0.9737 3065180 Maybridge4_004262 Cc1noc2ncnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B17 compound treatment 0.0057 0.00537 0.73 0.0069 0.00769 1.12 1.3086 0.9778 3178394 Maybridge4_004263 Cn1c(SCC(=O)c2ccccc2)nnc1C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B18 compound treatment 0.0217 0.0214 2.9 0.021 0.0218 3.18 4.2978 0.9989 1443847 Maybridge4_004264 COc1ccc(cc1)c2csc(n2)c3c(C)noc3N(C(=O)C)C(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B19 compound treatment -0.0013 -0.00163 -0.22 -0.005 -0.00426 -0.62 -0.5961 -0.9026 3065181 Maybridge4_004265 COCc1nc(SCC(=O)OC)c(C#N)cc1C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B20 compound treatment 0.0257 0.0254 3.44 0.017 0.0178 2.6 4.2675 0.9904 3178395 Maybridge4_004266 Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1c3ncc(cc3Cl)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B21 compound treatment 0.0057 0.00537 0.73 0.0069 0.00769 1.12 1.3086 0.9778 3065182 Maybridge4_004267 Cc1ccc(CSc2cnc(C)nc2C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B22 compound treatment -0.0393 -0.0396 -5.36 -0.0391 -0.0383 -5.6 -7.7507 -0.9998 1614331 Maybridge4_004268 CSc1nc(COc2ccc(cc2)C(C)(C)C)nc(c1C#N)n3cccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B23 mock treatment 0.0047 0.00437 0.59 0.0029 0.00369 0.54 0.7997 0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 B24 positive control -0.0913 -0.0916 -12.4 -0.0971 -0.0963 -14.07 -18.7208 -0.998 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C01 compound treatment 0.0417 0.0414 5.6 0.0409 0.0417 6.09 8.2683 0.9991 3065184 Maybridge4_004269 COc1cc(/C=C(\C#N)/c2ccc(C)cc2)cc(OC)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C02 compound treatment 0.0127 0.0124 1.68 0.016 0.0168 2.45 2.9197 0.983 1173149 Maybridge4_004270 CN(C)C(=O)n1c(SCc2ccccc2)nnc1c3ccc(cc3)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C03 compound treatment -0.0013 -0.0016 -0.22 -0.0031 -0.00233 -0.34 -0.3938 -0.976 3065185 Maybridge4_004271 Cc1c(cc(c2ccccc2)n1CCSc3cc(nc4ccccc34)C(F)(F)F)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C04 compound treatment 0.0087 0.0084 1.14 0.008 0.00877 1.28 1.7103 0.9982 3178396 Maybridge4_004272 CN/C(=C(\C(=O)OC)/C(=O)c1ccc(Cl)cc1Cl)/C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C05 compound treatment 0.0147 0.0144 1.95 0.0119 0.0127 1.85 2.6876 0.9997 1218418 Maybridge4_004273 CCOC(=O)c1cc(n(c1C)c2ccc(cc2)N3CCOCC3)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C06 compound treatment 0.0077 0.00737 1.0 0.0059 0.00669 0.98 1.3968 0.9999 3065186 Maybridge4_004274 CCOC(=O)c1cc(C)nn1C(=O)c2c(F)cccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C07 compound treatment 0.0167 0.0164 2.22 0.011 0.0118 1.72 2.786 0.992 3178397 Maybridge4_004275 CCOC(=O)Cc1csc(n1)c2ccc(Oc3ccc(cn3)C(F)(F)F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C08 compound treatment -0.0173 -0.0176 -2.38 -0.0081 -0.00736 -1.08 -2.4451 -0.9354 3065189 Maybridge4_004276 C/N=c/1\scc(C)n1NC(=O)Nc2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C09 compound treatment 0.0047 0.00437 0.59 0.0079 0.00869 1.27 1.3162 0.9397 1159039 Maybridge4_004277 CSCCn1c(C)c(cc1c2ccccc2)C(=O)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C10 compound treatment 0.0027 0.0024 0.33 0.0029 0.00367 0.54 0.609 0.9713 3178398 Maybridge4_004278 CN(C)/C=N/c1sc(C)c(C)c1C(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C11 compound treatment -0.0123 -0.0126 -1.71 0.021 0.0218 3.18 1.0432 0.289 1508854 Maybridge4_004279 Cc1oc(cc1c2cc(N)n(n2)c3ccc(I)cc3)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C12 compound treatment 0.0077 0.0074 1.0 0.0129 0.0137 2.0 2.1208 0.9491 3178399 Maybridge4_004280 FC(F)(F)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C13 compound treatment 0.0037 0.0034 0.46 0.0039 0.00467 0.68 0.8081 0.9817 3065228 Maybridge4_004281 CCOC(=O)c1c(C)n(c(C)c1S(=O)(=O)Nc2ccc(Cl)cc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C14 compound treatment 0.0057 0.00537 0.73 9.0E-4 0.00169 0.25 0.6888 0.8969 1718696 Maybridge4_004282 NNC(=O)c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C15 compound treatment -0.0193 -0.0196 -2.65 -0.042 -0.0412 -6.02 -6.1358 -0.9321 3065230 Maybridge4_004283 Clc1ccc(OCc2nc(CSc3cccs3)no2)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C16 compound treatment 0.0077 0.0074 1.0 0.004 0.00477 0.7 1.2013 0.9842 3178400 Maybridge4_004284 CCOC(=O)c1csc(n1)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C17 compound treatment -0.018 -0.0183 -2.48 -0.009 -0.00823 -1.2 -2.602 -0.9449 3178401 Maybridge4_004285 OC1(CC(=NN1)/C=C/c2ccc3OCOc3c2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C18 compound treatment 0.0027 0.00237 0.32 9.0E-4 0.00169 0.25 0.4016 0.9916 3065232 Maybridge4_004286 CCn1nc(C)cc1C(=O)Sc2ccccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C19 compound treatment 0.0047 0.00437 0.59 0.0019 0.00269 0.39 0.6963 0.9802 3065234 Maybridge4_004287 CC(C)(C)c1nnc(SCC=C)[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C20 compound treatment 0.0147 0.0144 1.95 0.0179 0.0187 2.73 3.3075 0.9864 1140041 Maybridge4_004288 CCOC(=O)c1sc(nc1OCc2c(Cl)cccc2Cl)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C21 compound treatment 0.0047 0.00437 0.59 -0.0021 -0.00131 -0.19 0.2831 0.4551 3065235 Maybridge4_004289 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nc(S)n[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C22 compound treatment -0.0173 -0.0176 -2.38 0.012 0.0128 1.87 -0.3653 -0.1207 3178402 Maybridge4_004290 Oc1nnc(SCc2nnc(o2)c3ccc(Cl)cc3)n1C4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C23 mock treatment 0.0027 0.00237 0.32 9.0E-4 0.00169 0.25 0.4013 0.9914 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 C24 positive control -0.0933 -0.0936 -12.67 -0.087 -0.0862 -12.6 -17.8687 -1.0 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D01 compound treatment 0.0077 0.0074 1.0 0.008 0.00872 1.27 1.6094 0.9929 3178403 Maybridge4_004291 Cc1nc(sc1C(=O)Sc2ccc(Cl)cc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D02 compound treatment 0.0027 0.00237 0.32 9.0E-4 0.00169 0.25 0.4013 0.9914 3065236 Maybridge4_004292 ON/C=N\c1nonc1c2cccnc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D03 compound treatment 0.0427 0.0424 5.74 0.016 0.0168 2.45 5.7915 0.9279 3178404 Maybridge4_004293 CC(C)(C)c1nnc(o1)c2ccc(Oc3cc(Cl)cc(Cl)c3)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D04 compound treatment 0.0147 0.0144 1.95 0.0139 0.0147 2.14 2.8942 0.9989 1440627 Maybridge4_004294 CCOC(=O)c1c(C)noc1c2csc(Nc3c(C)cc(C)cc3C)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D05 compound treatment -0.0103 -0.0106 -1.43 -0.0011 -3.31E-4 -0.05 -1.0487 -0.7305 3178405 Maybridge4_004295 FC(F)(F)Oc1ccc(cc1)c2noc(NC(=O)Nc3cccc(Cl)c3)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D06 compound treatment 0.0017 0.00137 0.19 9.0E-4 0.00169 0.25 0.3059 0.9902 3065237 Maybridge4_004296 CCOC(=O)c1cc(on1)c2ccnn2S(=O)(=O)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D07 compound treatment 0.0097 0.0094 1.27 0.0159 0.0167 2.44 2.6222 0.9542 3178406 Maybridge4_004297 CC(C)(C)C(=O)CSc1nnc(o1)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D08 compound treatment -0.0083 -0.0086 -1.16 0.008 0.00877 1.28 0.0829 0.0479 1286523 Maybridge4_004298 Clc1cc(Cl)cc(OCc2nc(cs2)c3cc(no3)c4ccccc4)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D09 compound treatment 0.0337 0.0334 4.52 0.0509 0.0517 7.55 8.5357 0.97 3178492 Maybridge4_004299 Cc1cc(no1)c2onc(C)c2C(=O)NC(=O)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D10 compound treatment 0.0027 0.0024 0.33 0.0069 0.00767 1.12 1.0223 0.8761 3065285 Maybridge4_004300 Cc1onc(c1c2ccnn2S(=O)(=O)c3ccc(Cl)cc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D11 compound treatment -0.0293 -0.0296 -4.01 -0.0231 -0.0223 -3.26 -5.1404 -0.9948 3178493 Maybridge4_004301 Cc1ccc(CSc2ncc(cc2Cl)C(F)(F)F)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D12 compound treatment -3.0E-4 -5.98E-4 -0.08 -0.003 -0.00223 -0.33 -0.2877 -0.8567 3065286 Maybridge4_004302 Cc1onc(c1c2ccnc(S)n2)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D13 compound treatment 0.0047 0.00437 0.59 -0.0011 -3.11E-4 -0.05 0.3864 0.651 3178494 Maybridge4_004303 Cc1cc(no1)C(=O)NN2C3CSC2CS3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D14 compound treatment 0.0067 0.00637 0.86 9.0E-4 0.00169 0.25 0.7845 0.8744 3178495 Maybridge4_004304 CC(=O)Nc1nccc(n1)c2cc(no2)c3cccc(c3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D15 compound treatment 0.0377 0.0374 5.06 0.032 0.0328 4.79 6.9659 0.9996 3065290 Maybridge4_004305 CN(C)C(=O)Oc1nc(nc(C)c1Oc2cccc(c2)C(F)(F)F)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D16 compound treatment -0.0273 -0.0276 -3.74 -0.0271 -0.0263 -3.85 -5.3622 -0.9999 3178496 Maybridge4_004306 Cc1noc2ncnc(SCc3ccc(Cl)cc3)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D17 compound treatment 0.0027 0.00237 0.32 0.0069 0.00769 1.12 1.0215 0.8742 3065291 Maybridge4_004307 Cn1ccnc1SCC(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D18 compound treatment 0.0037 0.00337 0.46 0.0049 0.00569 0.83 0.9106 0.9602 1501067 Maybridge4_004308 CCOC(=O)c1cnc(COc2ccc(cc2)C(C)(C)C)nc1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D19 compound treatment -0.0343 -0.0346 -4.68 -0.0331 -0.0323 -4.72 -6.6522 -1.0 3065292 Maybridge4_004309 Cc1c(Sc2ccc(Cl)cc2)cnn1C(=O)Nc3cccc(c3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D20 compound treatment 0.0017 0.00137 0.19 -0.0031 -0.00231 -0.34 -0.1074 -0.2788 3178497 Maybridge4_004310 FC(F)(F)c1cnc(c2nnc(SCC#N)n2c3ccc(Cl)cc3)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D21 compound treatment -0.0083 -0.0086 -1.16 0.0019 0.00267 0.39 -0.5473 -0.4458 3178498 Maybridge4_004311 Cc1ccc(CSc2nc(C)c(Oc3cccc(c3)C(F)(F)F)c(=O)n2C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D22 compound treatment -0.0233 -0.0236 -3.19 -0.0201 -0.0193 -2.82 -4.2561 -0.9981 3065294 Maybridge4_004312 FC(F)(F)C1CCN(CC1)C(=O)Nc2ccc(cc2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D23 mock treatment 7.0E-4 3.69E-4 0.05 0.0029 0.00369 0.54 0.4165 0.7693 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 D24 positive control -0.0923 -0.0926 -12.54 -0.092 -0.0912 -13.33 -18.2896 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E01 compound treatment -3.0E-4 -5.98E-4 -0.08 -0.003 -0.00223 -0.33 -0.2877 -0.8567 3065295 Maybridge4_004313 CSc1scc(N)c1S(=O)(=O)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E02 compound treatment 0.0027 0.00237 0.32 -1.0E-4 6.89E-4 0.1 0.2983 0.8863 3178499 Maybridge4_004314 Cc1cc(nn1C)C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E03 compound treatment 0.0047 0.0044 0.6 -0.004 -0.00323 -0.47 0.0876 0.1152 3178500 Maybridge4_004315 Cc1c(cc(c2ccccc2)n1CCSCc3c(F)cccc3Cl)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E04 compound treatment -0.0393 -0.0396 -5.36 -0.0321 -0.0313 -4.58 -7.0275 -0.9969 3065296 Maybridge4_004316 C(Oc1ccc(cc1)C2SCCS2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E05 compound treatment -0.0533 -0.0536 -7.26 -0.051 -0.0502 -7.34 -10.3203 -1.0 1532983 Maybridge4_004317 Clc1ccc(cc1Cl)c2csc(CC#N)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E06 compound treatment -0.0493 -0.0496 -6.71 -0.0451 -0.0443 -6.48 -9.3279 -0.9998 3178501 Maybridge4_004318 Cc1cc(CSc2cc(C)c(Cl)cc2C)no1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E07 compound treatment 0.0247 0.0244 3.3 0.03 0.0308 4.5 5.5148 0.9885 3178502 Maybridge4_004319 CC(C)OC(=O)Cc1csc(n1)c2ccc(Oc3ccc(cn3)C(F)(F)F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E08 compound treatment 0.0147 0.0144 1.95 0.019 0.0198 2.89 3.4211 0.9817 3065298 Maybridge4_004320 C/N=c/1\scc(C)n1\N=C\c2c(Cl)cccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E09 compound treatment -0.0123 -0.0126 -1.71 -0.0081 -0.00731 -1.07 -1.9613 -0.9746 1516019 Maybridge4_004321 Cc1noc(C)c1c2nc(no2)c3c(Cl)cccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E10 compound treatment -0.0033 -0.00363 -0.49 0.0029 0.00369 0.54 0.0339 0.0464 1538780 Maybridge4_004322 NNC(=O)Cc1csc(n1)c2cccc(c2)n3cccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E11 compound treatment 0.0487 0.0484 6.55 0.0519 0.0527 7.7 10.0749 0.9968 1280770 Maybridge4_004323 Cc1oc(cc1C(=O)N2CCC(O)(CC2)c3ccc(Cl)cc3)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E12 compound treatment -0.0043 -0.00463 -0.63 -0.0071 -0.00631 -0.92 -1.095 -0.9823 3065299 Maybridge4_004324 Clc1ccc(cc1)S(=O)(=O)Cc2nc(CSc3ccccn3)cs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E13 compound treatment 0.0047 0.00437 0.59 0.0039 0.00469 0.69 0.903 0.9973 1082796 Maybridge4_004325 CC(C)(C)C(=O)CN1C(=O)c2ccccc2C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E14 compound treatment 0.0167 0.0164 2.22 0.01 0.0107 1.57 2.6775 0.9854 1345163 Maybridge4_004326 Clc1cccc(Cl)c1Cc2nc(NC(=O)NN3CCOCC3)cs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E15 compound treatment 0.0237 0.0234 3.17 0.019 0.0198 2.89 4.2826 0.9989 3065350 Maybridge4_004327 FC(F)(F)Oc1ccc(/C=C/C(=O)Nc2ccc3[nH]cc(C#N)c3c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E16 compound treatment 0.0017 0.0014 0.19 0.0089 0.00967 1.41 1.1332 0.7949 3178503 Maybridge4_004328 NNC(=O)c1csc(n1)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E17 compound treatment -0.0293 -0.0296 -4.01 -0.017 -0.0162 -2.37 -4.5102 -0.9687 3178504 Maybridge4_004329 CC1=CSC2SC(=C(C)C21)C3=NNC(O)(C3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E18 compound treatment -0.0543 -0.0546 -7.39 -0.0583 -0.0575 -8.41 -11.1703 -0.9979 3065351 Maybridge4_004330 Cc1nc(COc2cccc(Cl)c2)sc1c3ccnn3C(=O)C=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E19 compound treatment -0.0233 -0.0236 -3.19 -0.0221 -0.0213 -3.12 -4.4627 -0.9999 3178505 Maybridge4_004331 CC(C)(C)c1nc2scc(c3ccc(Cl)cc3)n2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E20 compound treatment -0.0293 -0.0296 -4.01 -0.0411 -0.0403 -5.89 -7.0001 -0.9823 1595891 Maybridge4_004332 Clc1ccc(SC(=O)CCn2c(=O)oc3ccccc23)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E21 compound treatment 0.0037 0.00337 0.46 -0.0031 -0.00231 -0.34 0.084 0.148 3178506 Maybridge4_004333 NNC(=O)c1nc(no1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E22 compound treatment 0.0017 0.0014 0.19 0.0 7.69E-4 0.11 0.2137 0.9688 3065354 Maybridge4_004334 Cc1nc(cs1)C(=S)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E23 mock treatment 7.0E-4 3.72E-4 0.05 0.0029 0.00369 0.54 0.4168 0.7698 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 E24 positive control -0.0963 -0.0966 -13.08 -0.0951 -0.0943 -13.78 -18.9928 -0.9997 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F01 compound treatment 0.0027 0.00237 0.32 -0.0021 -0.00131 -0.19 0.0916 0.2451 1669430 Maybridge4_004335 Cc1c(C(=O)Oc2ccc(Cl)cc2)n(C)oc1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F02 compound treatment 0.0017 0.00137 0.19 -0.0011 -3.11E-4 -0.05 0.0992 0.519 1470635 Maybridge4_004336 CCOC(=O)c1cc(on1)c2csc(CS(=O)(=O)C)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F03 compound treatment 0.0187 0.0184 2.49 0.025 0.0258 3.77 4.4239 0.9799 3178507 Maybridge4_004337 FC(F)(F)c1ccnc(Oc2ccc(cc2)C3=NCCS3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F04 compound treatment -3.0E-4 -5.98E-4 -0.08 0.005 0.00572 0.84 0.5336 0.6356 3065356 Maybridge4_004338 Cc1n[nH]c(=O)c2nc(sc12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F05 compound treatment 0.0107 0.0104 1.41 0.014 0.0148 2.16 2.5216 0.9786 3178508 Maybridge4_004339 FC(F)(F)Oc1ccc(cc1)c2noc(NC(=O)NN3CCCCC3)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F06 compound treatment 0.0482 0.0479 6.48 0.046 0.0468 6.83 9.4174 0.9997 3178509 Maybridge4_004340 Cc1nc2ccccn2c1c3ccnc(SCC(=O)c4ccc(Cl)cc4)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F07 compound treatment 0.0047 0.00437 0.59 0.0059 0.00669 0.98 1.1096 0.9711 3065357 Maybridge4_004341 Cc1nnsc1c2onc(C)c2C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F08 compound treatment 0.0107 0.0104 1.41 0.016 0.0168 2.45 2.7283 0.9654 3065359 Maybridge4_004342 Cc1nc2ccccn2c1c3ccnn3C(=O)c4ccc(cc4)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F09 compound treatment 0.0167 0.0164 2.22 0.0069 0.00767 1.12 2.3624 0.9499 1733300 Maybridge4_004343 Sc1nccc(n1)c2csc(COc3ccccc3Cl)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F10 compound treatment -0.0103 -0.0106 -1.43 -0.0041 -0.00333 -0.49 -1.3586 -0.8968 3178510 Maybridge4_004344 Cc1onc(c1c2csc(Nc3ccccc3Cl)n2)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F11 compound treatment 0.0017 0.00137 0.19 0.004 0.00474 0.69 0.621 0.8661 3178511 Maybridge4_004345 COC(=O)c1sccc1NC(=O)C2CCCS2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F12 compound treatment 0.0037 0.00337 0.46 0.0019 0.00269 0.39 0.6006 0.9972 3065409 Maybridge4_004346 COC(OC)c1c(cnn1C(=O)Nc2ccccc2)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F13 compound treatment 0.0167 0.0164 2.22 0.018 0.0188 2.74 3.5092 0.9945 3178512 Maybridge4_004347 CCOC(=O)c1nn(cc(Sc2nnc(n2C)C(F)(F)F)c1=O)c3ccc(cc3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F14 compound treatment 0.0197 0.0194 2.63 0.025 0.0258 3.77 4.5196 0.9845 3065410 Maybridge4_004348 Cc1cc(no1)c2c(C(=O)Sc3ccccc3)c(C)nn2c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F15 compound treatment 0.0247 0.0244 3.3 0.034 0.0348 5.08 5.9281 0.9783 3178513 Maybridge4_004349 CN(C)C(=O)Oc1nc(nc(C)c1Oc2ccc(Cl)cc2Cl)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F16 compound treatment -0.0323 -0.0326 -4.41 -0.0181 -0.0173 -2.53 -4.911 -0.9652 3065413 Maybridge4_004350 Cc1noc2ncnc(SCc3ccc(cc3)C(F)(F)F)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F17 compound treatment -0.0133 -0.0136 -1.84 -0.0011 -3.31E-4 -0.05 -1.3359 -0.7254 1122678 Maybridge4_004351 Cn1ccnc1Sc2cnc(SCc3ccc(Cl)cc3)nc2c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F18 compound treatment 0.0027 0.00237 0.32 9.0E-4 0.00169 0.25 0.4016 0.9916 1056664 Maybridge4_004352 NC(=O)COc1ccc(Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F19 compound treatment -0.0043 -0.00463 -0.63 -0.0011 -3.11E-4 -0.05 -0.4751 -0.7564 3178514 Maybridge4_004353 COC(OC)c1ccc(C#N)c(SCc2ccc(Cl)cc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F20 compound treatment 0.0097 0.0094 1.27 0.009 0.00977 1.43 1.9093 0.9984 3065416 Maybridge4_004354 Cc1ccc(/N=C/c2c(Sc3ccc(Cl)cc3)nc4sccn24)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F21 compound treatment -0.0293 -0.0296 -4.01 -0.0311 -0.0303 -4.43 -5.9669 -0.9987 3178515 Maybridge4_004355 COc1ccc(C/N=C/c2ccnc(SCc3ccc(Cl)cc3Cl)n2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F22 compound treatment 0.0157 0.0154 2.09 0.0219 0.0227 3.31 3.8164 0.9751 1543403 Maybridge4_004356 CC(C)(C)c1ccc(OCc2ncc(c(N)n2)S(=O)(=O)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F23 mock treatment 7.0E-4 3.69E-4 0.05 0.0059 0.00669 0.98 0.7264 0.7423 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 F24 positive control -0.0933 -0.0936 -12.67 -0.0951 -0.0943 -13.78 -18.7056 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G01 compound treatment 0.0057 0.0054 0.73 9.0E-4 0.00169 0.25 0.6916 0.8961 3065419 Maybridge4_004357 CCOC(=O)c1cc(oc1C(F)(F)F)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G02 compound treatment 0.0017 0.00137 0.19 -0.0031 -0.00231 -0.34 -0.1074 -0.2788 3178592 Maybridge4_004358 NNC(=O)Cc1csc2nc(nn12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G03 compound treatment 0.0107 0.0104 1.41 0.0119 0.0127 1.85 2.3047 0.9909 1715416 Maybridge4_004359 CCOC(=O)c1cc(c2ccccc2)n(CCNC(=O)OC(C)(C)C)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G04 compound treatment 0.0047 0.00437 0.59 0.0099 0.0107 1.56 1.5229 0.9118 3178593 Maybridge4_004360 Cc1n[nH]c(c2cccs2)c1C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G05 compound treatment 0.0047 0.00437 0.59 0.009 0.00974 1.42 1.4247 0.9244 1728275 Maybridge4_004361 Cc1ccc(cc1)c2csc(CS(=O)(=O)C(C)(C)C)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G06 compound treatment -0.0333 -0.0336 -4.55 -0.027 -0.0262 -3.83 -5.9262 -0.9964 3178594 Maybridge4_004362 NNC(=O)c1cc(CSc2ccc(Cl)cc2)on1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G07 compound treatment 0.0057 0.00537 0.73 0.0109 0.0117 1.71 1.7198 0.9278 1526465 Maybridge4_004363 CC(C)(C)S(=O)(=O)Cc1nc(cs1)c2cccc(F)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G08 compound treatment -0.0373 -0.0376 -5.09 -0.038 -0.0372 -5.44 -7.4456 -0.9994 3065422 Maybridge4_004364 Clc1ccc(CSc2ncc([nH]2)c3ccc(Cl)cc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G09 compound treatment 0.0027 0.00237 0.32 0.0109 0.0117 1.71 1.4327 0.8258 1241834 Maybridge4_004365 Fc1ccc(CS(=O)(=O)Cc2noc(n2)c3ccno3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G10 compound treatment 7.0E-4 3.69E-4 0.05 0.0089 0.00969 1.42 1.0364 0.7316 3064623 Maybridge4_004366 Cc1ccc(cc1)C(=O)CSc2nc(n[nH]2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G11 compound treatment 7.0E-4 4.02E-4 0.05 0.0039 0.00467 0.68 0.5209 0.7611 3178595 Maybridge4_004367 Fc1ccc2[nH]c3CN(CCc3c2c1)S(=O)(=O)c4ccc(s4)c5cc(on5)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G12 compound treatment 0.0057 0.0054 0.73 0.05 0.0508 7.42 5.7624 0.7731 3064626 Maybridge4_004368 CCOC(=O)c1sc(SCC(=O)c2ccc(Cl)cc2Cl)nc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G13 compound treatment 0.0147 0.0144 1.95 0.029 0.0298 4.35 4.4543 0.9345 1519116 Maybridge4_004369 CCOC(=O)c1c(C)n(c(c1S(=O)(=O)NCc2ccccc2)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G14 compound treatment 0.0037 0.00337 0.46 0.005 0.00574 0.84 0.9157 0.9591 3064627 Maybridge4_004370 N/C(=N\O)/CS(=O)(=O)Cc1ccc(F)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G15 compound treatment -0.0183 -0.0186 -2.52 -0.0101 -0.00933 -1.36 -2.7443 -0.9585 3178596 Maybridge4_004371 OC1(CC(=NN1)C2(CC3CC4CC(C3)C2)C4)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G16 compound treatment 7.0E-4 3.72E-4 0.05 0.008 0.00874 1.28 0.9385 0.7344 3064629 Maybridge4_004372 Cc1nc(CSc2nnc([nH]2)C(C)(C)C)cs1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G17 compound treatment -0.0013 -0.0016 -0.22 0.005 0.00577 0.84 0.4431 0.5091 3178597 Maybridge4_004373 CN1N=C(CC1(O)C(F)(F)F)c2coc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G18 compound treatment 0.0037 0.00337 0.46 0.0049 0.00569 0.83 0.9106 0.9602 1698546 Maybridge4_004374 CC(C)n1c(SCC(=O)O)nc2cc(Cl)ccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G19 compound treatment -0.0073 -0.00763 -1.03 0.0069 0.00769 1.12 0.0642 0.0421 2121946 Maybridge4_004375 FC(F)(F)c1n[nH]c(SCc2ccc(Cl)cc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G20 compound treatment -0.0343 -0.0346 -4.68 -0.0231 -0.0223 -3.26 -5.619 -0.9844 3064630 Maybridge4_004376 FC(F)(F)c1ccc(SC(=O)CCn2c(=O)oc3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G21 compound treatment 0.0037 0.00337 0.46 0.0059 0.00669 0.98 1.0139 0.9399 3178598 Maybridge4_004377 CSc1nc(nn1C(=O)N(C)C)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G22 compound treatment 7.0E-4 4.02E-4 0.05 0.0059 0.00667 0.97 0.7275 0.7454 1190557 Maybridge4_004378 Fc1ccc(cc1)n2ccc(=O)c(n2)c3cc[nH]n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G23 mock treatment -0.0013 -0.00163 -0.22 0.0039 0.00469 0.69 0.3286 0.4566 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 G24 positive control -0.0943 -0.0946 -12.81 -0.0951 -0.0943 -13.78 -18.8013 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H01 compound treatment 0.0047 0.0044 0.6 0.022 0.0228 3.33 2.7738 0.8207 3178599 Maybridge4_004379 FC(F)(F)c1ccc(Cn2c(=O)oc3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H02 compound treatment 0.011 0.0107 1.45 0.009 0.00977 1.43 2.0338 1.0 3178600 Maybridge4_004380 FC(F)(F)c1ccc(cc1)c2nc(cs2)C(=O)/C=C/N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H03 compound treatment 0.0027 0.00237 0.32 0.0059 0.00669 0.98 0.9182 0.8925 1643215 Maybridge4_004381 Cc1cc(C(=O)NN)n(n1)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H04 compound treatment 0.0037 0.00337 0.46 0.0059 0.00669 0.98 1.0139 0.9399 3064634 Maybridge4_004382 Cc1nc2c(=O)n(nc(C)c2s1)c3cc(ccc3Cl)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H05 compound treatment 0.0037 0.00337 0.46 0.0079 0.00869 1.27 1.2205 0.9046 3178601 Maybridge4_004383 Cc1nc(nc(O)c1Cl)c2ccccc2OC(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H06 compound treatment 0.0057 0.0054 0.73 0.0119 0.0127 1.85 1.826 0.9175 3178602 Maybridge4_004384 Cc1nc2ccccn2c1c3ccnc(SCC(=O)c4cccc(c4)C(F)(F)F)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H07 compound treatment -0.0023 -0.00263 -0.36 0.0069 0.00769 1.12 0.5428 0.4606 3064670 Maybridge4_004385 CC(C)(C)c1csc(n1)c2ccc(OC(F)(F)F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H08 compound treatment 0.0017 0.0014 0.19 0.013 0.0138 2.01 1.5568 0.7704 1738969 Maybridge4_004386 Cc1nc2ccccn2c1c3ccnn3C(=O)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H09 compound treatment -0.0013 -0.00163 -0.22 0.0079 0.00869 1.27 0.7419 0.5757 3064672 Maybridge4_004387 CCOC(=O)c1c(Sc2ccccc2)cnn1C(=O)c3ccc(cc3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H10 compound treatment 0.0017 0.00137 0.19 0.0119 0.0127 1.85 1.4403 0.7742 3178603 Maybridge4_004388 O=C(c1ccno1)n2nccc2c3cc(no3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H11 compound treatment 0.0057 0.0054 0.73 0.018 0.0188 2.74 2.4563 0.8654 3064674 Maybridge4_004389 CCOC(=O)c1[nH]ncc1Sc2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H12 compound treatment -0.0133 -0.0136 -1.84 -0.0021 -0.00131 -0.19 -1.4371 -0.7765 3178604 Maybridge4_004390 CCOC(=O)c1cc(nn1C(=O)C)c2ccc(Cl)s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H13 compound treatment 0.0027 0.0024 0.33 0.052 0.0528 7.71 5.6818 0.7363 1154209 Maybridge4_004391 CCOC(=O)c1nn(cc(Sc2ccc(Cl)cc2)c1=O)c3cccc(Cl)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H14 compound treatment -0.0073 -0.00763 -1.03 0.0019 0.00269 0.39 -0.4524 -0.4094 3064675 Maybridge4_004392 Cc1cc(no1)c2nc(cs2)c3ccnn3C(=O)Nc4cccc(Cl)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H15 compound treatment 0.0057 0.00537 0.73 0.004 0.00474 0.69 1.0039 0.9997 1612205 Maybridge4_004393 Cc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(n1)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H16 compound treatment -3.0E-4 -6.28E-4 -0.09 0.0039 0.00469 0.69 0.4243 0.6146 3064677 Maybridge4_004394 Cc1nc(nc(Sc2ccccc2Cl)c1Oc3ccccc3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H17 compound treatment 0.0197 0.0194 2.63 0.0259 0.0267 3.9 4.6126 0.9816 1277240 Maybridge4_004395 Cn1ccnc1Sc2cnc(SCC(=O)c3ccc(Cl)cc3)nc2c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H18 compound treatment -0.0013 -0.0016 -0.22 0.002 0.00277 0.4 0.1331 0.2901 3178605 Maybridge4_004396 COC(OC)c1nc(SCC(=O)Nc2ccc(cc2)C(C)C)ncc1C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H19 compound treatment 0.0017 0.0014 0.19 0.01 0.0107 1.57 1.2417 0.787 1575021 Maybridge4_004397 Cc1onc2c(=O)n(nc(C)c12)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H20 compound treatment 0.0057 0.00537 0.73 0.0119 0.0127 1.85 1.8232 0.9167 1613403 Maybridge4_004398 CCOC(=O)c1cnc(nc1Nc2ccc(C)cc2)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H21 compound treatment -0.0343 -0.0346 -4.68 -0.0331 -0.0323 -4.72 -6.6522 -1.0 3178606 Maybridge4_004399 COc1ccccc1CC/N=C/c2ccnc(SCc3ccc(Cl)cc3Cl)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H22 compound treatment 7.0E-4 4.02E-4 0.05 0.0 7.69E-4 0.11 0.1179 0.9445 3064678 Maybridge4_004400 FC(F)(F)COc1ccc(cn1)c2nc(cs2)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H23 mock treatment 7.0E-4 3.69E-4 0.05 -0.0021 -0.00131 -0.19 -0.1001 -0.5058 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 H24 positive control -0.0943 -0.0946 -12.81 -0.0971 -0.0963 -14.07 -19.0079 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I01 compound treatment -0.0283 -0.0286 -3.87 -0.0261 -0.0253 -3.7 -5.3546 -0.9997 1124762 Maybridge4_004401 Cc1oc(cc1COC(=O)Nc2ccccc2)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I02 compound treatment 7.0E-4 3.69E-4 0.05 -0.0021 -0.00131 -0.19 -0.1001 -0.5058 3064679 Maybridge4_004402 Oc1nnc(SCC=C)n1c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I03 compound treatment 0.0057 0.00537 0.73 0.0079 0.00869 1.27 1.412 0.965 3178607 Maybridge4_004403 Cc1ccc(cc1)c2csc(n2)c3ccc(cc3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I04 compound treatment -0.0123 -0.0126 -1.71 -0.002 -0.00123 -0.18 -1.3331 -0.7774 3178608 Maybridge4_004404 O=C(Oc1ccc2ccccc2c1C3SCCS3)c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I05 compound treatment -0.0023 -0.00263 -0.36 0.0029 0.00369 0.54 0.1296 0.2006 3064680 Maybridge4_004405 Fc1cccc(c1)c2csc(COc3ccccc3Cl)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I06 compound treatment -0.0303 -0.0306 -4.14 -0.0201 -0.0193 -2.82 -4.9262 -0.9826 3064719 Maybridge4_004406 CCOC(=O)c1cc(COc2c(Cl)cccc2Cl)on1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I07 compound treatment 0.0027 0.00237 0.32 0.0109 0.0117 1.71 1.4327 0.8258 1539274 Maybridge4_004407 COc1ccc(cc1OC)c2nc(CS(=O)(=O)c3ccc(F)cc3)no2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I08 compound treatment 0.0037 0.00337 0.46 0.0129 0.0137 2.0 1.735 0.8469 3064721 Maybridge4_004408 COC(=O)c1c(C)n[nH]c1c2snnc2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I09 compound treatment -0.0353 -0.0356 -4.82 -0.0171 -0.0163 -2.39 -5.0949 -0.9474 3178609 Maybridge4_004409 Cc1c(cc(c2ccccc2)n1CCSCc3c(F)cccc3Cl)C(=O)NCc4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I10 compound treatment -0.0113 -0.0116 -1.57 9.0E-4 0.00167 0.24 -0.9378 -0.5902 3064722 Maybridge4_004410 FC(F)(F)c1ccccc1c2ncc(o2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I11 compound treatment 0.0037 0.00337 0.46 0.0129 0.0137 2.0 1.735 0.8469 3178610 Maybridge4_004411 COC(=O)C1SCCN1S(=O)(=O)c2ccc(s2)c3cc(on3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I12 compound treatment 0.0197 0.0194 2.63 0.017 0.0178 2.6 3.6931 1.0 3064724 Maybridge4_004412 CCOC(=O)c1sc(COc2ccc(cc2)C3SCCS3)nc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I13 compound treatment -0.0143 -0.0146 -1.98 -0.0061 -0.00533 -0.78 -1.9482 -0.9171 3178611 Maybridge4_004413 CCOC(=O)c1c(C)oc(c1S(=O)(=O)NCc2ccccc2)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I14 compound treatment 0.0217 0.0214 2.9 0.028 0.0288 4.2 5.021 0.9835 1359873 Maybridge4_004414 CCOC(=O)c1sc(COc2ccc(cc2)C(C)(C)C)nc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I15 compound treatment -0.0023 -0.0026 -0.35 0.002 0.00277 0.4 0.0374 0.0698 1719811 Maybridge4_004415 COC(=O)c1cc(oc1C)S(=O)(=O)N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I16 compound treatment -0.0073 -0.0076 -1.03 0.0039 0.00467 0.68 -0.2449 -0.1984 3064726 Maybridge4_004416 Fc1ccc(NC(=O)Nc2csc(n2)c3cccs3)c(F)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I17 compound treatment 0.0027 0.0024 0.33 0.0079 0.00867 1.27 1.1256 0.8607 3178696 Maybridge4_004417 CCOC(=O)c1cc(C)nc(Sc2ccccn2)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I18 compound treatment 0.0047 0.00437 0.59 0.0079 0.00869 1.27 1.3162 0.9397 1015446 Maybridge4_004418 NNS(=O)(=O)c1ccc(Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I19 compound treatment 0.0027 0.00237 0.32 0.009 0.00974 1.42 1.2333 0.8454 3178697 Maybridge4_004419 CSc1nnc(c2ccc(cc2)C(C)(C)C)n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I20 compound treatment -0.0093 -0.0096 -1.3 -0.011 -0.0102 -1.49 -1.9758 -0.9976 3064729 Maybridge4_004420 CC(C)n1c(SCC(=O)c2ccc(C)cc2)nc3cc(ccc13)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I21 compound treatment 0.0057 0.00537 0.73 0.0069 0.00769 1.12 1.3086 0.9778 3178698 Maybridge4_004421 CSc1n[nH]c(=O)n1C2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I22 compound treatment -0.0083 -0.0086 -1.16 -0.0121 -0.0113 -1.66 -1.9937 -0.9851 1629116 Maybridge4_004422 Fc1ccc(cc1)n2ccc(=O)c(n2)c3ccnc(S)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I23 mock treatment 0.0047 0.0044 0.6 0.0029 0.00369 0.54 0.8025 0.9987 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 I24 positive control -0.0933 -0.0936 -12.67 -0.0983 -0.0975 -14.25 -19.0362 -0.9983 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J01 compound treatment -0.0163 -0.0166 -2.25 -0.0121 -0.0113 -1.66 -2.7595 -0.9887 3064730 Maybridge4_004423 Cc1cc(C)c(C#N)c(SCc2nc(no2)c3ccc(OC(F)(F)F)cc3)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J02 compound treatment 0.0017 0.0014 0.19 -0.0031 -0.00233 -0.34 -0.1066 -0.2735 3178699 Maybridge4_004424 COC(=O)c1noc(C)c1C(=O)/C=C/N2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J03 compound treatment 0.0077 0.00737 1.0 9.0E-4 0.00169 0.25 0.8802 0.8562 1578491 Maybridge4_004425 CC(C)(C)c1cc(no1)C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J04 compound treatment 0.0077 0.00737 1.0 0.0059 0.00669 0.98 1.3968 0.9999 1270914 Maybridge4_004426 Cc1cc(no1)c2nc(cs2)C(=O)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J05 compound treatment 0.066 0.0657 8.89 0.072 0.0728 10.63 13.8076 0.9961 1517245 Maybridge4_004427 CN(C)C(=O)c1noc(C)c1c2cc[nH]c(=S)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J06 compound treatment 0.0117 0.0114 1.54 0.009 0.00977 1.43 2.1008 0.9992 1241417 Maybridge4_004428 CC(C)c1ccc(NC(=O)CSc2nccc(n2)c3c(C)nc4ccccn34)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J07 compound treatment 0.0057 0.0054 0.73 0.0089 0.00969 1.42 1.5182 0.9528 3064781 Maybridge4_004429 FC(F)(F)Oc1ccccc1c2nnc(o2)c3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J08 compound treatment 0.0057 0.0054 0.73 0.0059 0.00669 0.98 1.2082 0.9898 1319855 Maybridge4_004430 Cc1nc2ccccn2c1c3ccnn3C(=O)c4ccno4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J09 compound treatment 0.0377 0.0374 5.06 0.0409 0.0417 6.09 7.8854 0.9958 3178700 Maybridge4_004431 Clc1ccccc1OCc2nc(cs2)c3ccnc(SCC(=O)c4ccccc4)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J10 compound treatment -0.0203 -0.0206 -2.79 -0.0041 -0.00333 -0.49 -2.3159 -0.8181 3178701 Maybridge4_004432 FC(F)(F)c1ccc(cc1)S(=O)(=O)n2nccc2c3cc(no3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J11 compound treatment -0.0223 -0.0226 -3.06 -0.01 -0.00923 -1.35 -3.1169 -0.9323 3064782 Maybridge4_004433 FC(F)(F)c1cccnc1SCc2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J12 compound treatment 0.0057 0.0054 0.73 0.0109 0.0117 1.71 1.7227 0.9286 1133437 Maybridge4_004434 COC(OC)c1nc2sc(C(=O)OC)c(N)c2cc1C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J13 compound treatment 0.0037 0.0034 0.46 0.01 0.0108 1.57 1.4383 0.8773 3178702 Maybridge4_004435 CN(C)/C=C(\Sc1ccc(cn1)C(F)(F)F)/C(=O)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J14 compound treatment 0.0047 0.0044 0.6 0.016 0.0168 2.45 2.1539 0.8542 3178703 Maybridge4_004436 Cc1cc(no1)c2nc(cs2)c3ccnn3S(=O)(=O)c4cccc(c4)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J15 compound treatment 0.0057 0.00537 0.73 0.011 0.0118 1.72 1.7302 0.9267 3064785 Maybridge4_004437 Cc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(O)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J16 compound treatment 0.0097 0.00937 1.27 0.013 0.0138 2.01 2.3197 0.9753 3064786 Maybridge4_004438 COC(=O)c1c(C)nn(c1c2snnc2C)c3ccc(OC(F)(F)F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J17 compound treatment 0.0127 0.0124 1.68 0.019 0.0198 2.89 3.2297 0.9667 3178704 Maybridge4_004439 Cc1cc(no1)c2noc(n2)c3cc(C)on3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J18 compound treatment 0.0057 0.00537 0.73 0.0039 0.00469 0.69 0.9987 0.9996 3064787 Maybridge4_004440 CSc1[nH]c(=O)[nH]c(=O)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J19 compound treatment -0.0173 -0.0176 -2.38 -0.011 -0.0102 -1.49 -2.7416 -0.9748 3178705 Maybridge4_004441 O/N=C/c1ccnc(SCc2ccc(Cl)cc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J20 compound treatment 0.0047 0.00437 0.59 0.016 0.0168 2.45 2.151 0.8534 1443040 Maybridge4_004442 CCOC(=O)c1cnc(nc1Nc2ccc(Cl)cc2)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J21 compound treatment 0.0067 0.00637 0.86 0.0039 0.00469 0.69 1.0944 0.9935 1496600 Maybridge4_004443 CN(C)C(=O)Oc1nc(NC(=O)C)nc(C)c1Oc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J22 compound treatment 0.0077 0.0074 1.0 0.0049 0.00567 0.83 1.2943 0.9955 1705322 Maybridge4_004444 Cc1nc(COc2ccc(cc2)C(C)(C)C)ncc1S(=O)(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J23 mock treatment 0.0037 0.00337 0.46 -1.0E-4 6.86E-4 0.1 0.3937 0.8424 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 J24 positive control -0.0955 -0.0958 -12.97 -0.0961 -0.0953 -13.93 -19.0195 -0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K01 compound treatment -0.0283 -0.0286 -3.87 -0.0341 -0.0333 -4.87 -6.1812 -0.9935 3064790 Maybridge4_004445 FC(F)(F)c1oc(cc1COC(=O)Nc2ccccc2)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K02 compound treatment 0.0027 0.00237 0.32 -0.0021 -0.00131 -0.19 0.0916 0.2451 3178706 Maybridge4_004446 CSc1nnc(c2ccc(cc2)C(C)(C)C)n1Cc3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K03 compound treatment 0.0177 0.0174 2.36 0.0249 0.0257 3.75 4.3178 0.9749 3064791 Maybridge4_004447 FC(F)(F)c1ccc(cc1)c2nc(cs2)c3ccc(C#N)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K04 compound treatment -0.0153 -0.0156 -2.11 -0.0141 -0.0133 -1.95 -2.8704 -0.9992 3065620 Maybridge4_004448 CC(C)(C)c1nnc(SCc2nc(no2)c3cccc(c3)n4cccc4)[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K05 compound treatment -0.0213 -0.0216 -2.92 -0.0181 -0.0173 -2.53 -3.858 -0.9974 3065621 Maybridge4_004449 FC(F)(F)c1ccc(cc1)c2csc(CS(=O)(=O)Cc3cccc(c3)C(F)(F)F)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K06 compound treatment 0.0017 0.00137 0.19 -1.0E-4 6.89E-4 0.1 0.2025 0.9587 3065622 Maybridge4_004450 NNC(=O)c1cc(COc2c(Cl)cccc2Cl)on1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K07 compound treatment -0.0313 -0.0316 -4.28 -0.03 -0.0292 -4.27 -6.0447 -1.0 1292280 Maybridge4_004451 CC1(C)CCC(C)(C)c2cc(ccc21)c3csc(CC#N)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K08 compound treatment 0.0197 0.0194 2.63 0.028 0.0288 4.2 4.8296 0.9744 3065623 Maybridge4_004452 COC(=O)c1c(C)nn(C(=O)c2cccs2)c1c3snnc3C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K09 compound treatment 0.0247 0.0244 3.3 0.04 0.0408 5.96 6.548 0.9613 3065624 Maybridge4_004453 Cc1ccc(NC(=O)c2cc3cc(OC(F)(F)F)ccc3[nH]2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K10 compound treatment 0.0057 0.00537 0.73 0.0049 0.00569 0.83 1.102 0.9978 3065625 Maybridge4_004454 Clc1cc(Cl)cc(OCc2nn[nH]n2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K11 compound treatment 0.0027 0.00237 0.32 -0.0011 -3.11E-4 -0.05 0.1949 0.6012 3178707 Maybridge4_004455 CC1(C)C(NS(=O)(=O)c2ccc(s2)c3cc(on3)C(F)(F)F)[C@@]4(C)CCC1C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K12 compound treatment 0.0057 0.00537 0.73 0.008 0.00874 1.28 1.4171 0.9644 3065626 Maybridge4_004456 Oc1nnc(S)n1Cc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K13 compound treatment 0.0087 0.0084 1.14 0.003 0.00377 0.55 1.1937 0.9446 1404401 Maybridge4_004457 Cc1cc(C)c2cc([nH]c2c1)C(=O)Nc3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K14 compound treatment 0.0047 0.00437 0.59 0.0099 0.0107 1.56 1.5229 0.9118 1365668 Maybridge4_004458 Cc1nc(COc2ccc(cc2)C(C)(C)C)sc1C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K15 compound treatment -0.0263 -0.0266 -3.6 -0.014 -0.0132 -1.93 -3.9131 -0.9575 3065627 Maybridge4_004459 Cc1c(sc2ccccc12)C3=NNC(O)(C3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K16 compound treatment 0.0027 0.00237 0.32 0.0089 0.00969 1.42 1.2281 0.846 1324032 Maybridge4_004460 NC(=S)CS(=O)(=O)c1ccccn1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K17 compound treatment 0.0027 0.00237 0.32 0.0079 0.00869 1.27 1.1248 0.8589 1539758 Maybridge4_004461 CN(C)C(=O)Nc1c(C)onc1c2c(Cl)cccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K18 compound treatment 0.0077 0.00737 1.0 0.0119 0.0127 1.85 2.0146 0.958 3065628 Maybridge4_004462 CCOC(=O)CSc1nc2cc(Cl)c(Cl)cc2n1CC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K19 compound treatment 0.0037 0.00337 0.46 0.0099 0.0107 1.56 1.4271 0.8771 1230780 Maybridge4_004463 Cc1cc(NC(=O)NN2CCOCC2)nn1c3c(Cl)cccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K20 compound treatment -0.0183 -0.0186 -2.52 -0.0071 -0.00633 -0.92 -2.4344 -0.9076 3065629 Maybridge4_004464 CCOC(=O)c1sc(nc1OC(=O)c2ccc(cc2)C(F)(F)F)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K21 compound treatment 0.0077 0.0074 1.0 0.0029 0.00369 0.54 1.0897 0.9577 3178708 Maybridge4_004465 Clc1cccc(c1)n2c(SCC=C)n[nH]c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K22 compound treatment 0.0047 0.00437 0.59 9.0E-4 0.00169 0.25 0.5927 0.9246 3065630 Maybridge4_004466 NNC(=O)Cc1cc(Br)sc1Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K23 mock treatment 0.0017 0.00137 0.19 -0.0011 -3.11E-4 -0.05 0.0992 0.519 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 K24 positive control -0.0953 -0.0956 -12.94 -0.0961 -0.0953 -13.93 -19.0003 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L01 compound treatment -0.0073 -0.0076 -1.03 -0.0111 -0.0103 -1.51 -1.7947 -0.9825 3178709 Maybridge4_004467 CC(C)(C)c1cc(C(=O)Oc2ccc(Cl)cc2)n(Cc3ccccc3)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L02 compound treatment -0.014 -0.0143 -1.94 -0.02 -0.0192 -2.81 -3.3555 -0.9835 3065631 Maybridge4_004468 CCOC(=O)c1cc(on1)C(=O)/C=C/N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L03 compound treatment 0.0287 0.0284 3.84 0.032 0.0328 4.79 6.1044 0.9941 3178710 Maybridge4_004469 Cc1cc(no1)c2nnc(o2)c3cccc(c3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L04 compound treatment 0.0037 0.00337 0.46 -0.0011 -3.11E-4 -0.05 0.2907 0.6337 3178711 Maybridge4_004470 CCOC(=O)c1nc(C)sc1c2ccnn2S(=O)(=O)c3ccccc3C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L05 compound treatment 7.0E-4 3.69E-4 0.05 -1.0E-4 6.86E-4 0.1 0.1062 0.9482 1698871 Maybridge4_004471 O=C(Nc1ccno1)N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L06 compound treatment 0.0037 0.00337 0.46 0.0039 0.00469 0.69 0.8072 0.9805 3065632 Maybridge4_004472 COC(Cn1c(S)nnc1c2ccccc2)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L07 compound treatment 0.0047 0.00437 0.59 0.0059 0.00669 0.98 1.1096 0.9711 3178712 Maybridge4_004473 FC(F)(F)Oc1ccc(cc1)c2nnc(o2)c3cccnc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L08 compound treatment 0.0037 0.00337 0.46 0.0079 0.00869 1.27 1.2205 0.9046 3178713 Maybridge4_004474 COC(Cn1c(SCC(=O)c2cccc(c2)C(F)(F)F)nnc1c3ccc(Cl)cc3)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L09 compound treatment -0.0033 -0.00363 -0.49 0.0059 0.00669 0.98 0.3438 0.3143 3065633 Maybridge4_004475 CCOC(=O)c1c(Sc2ccccc2)cnn1C(=O)Nc3cccc(Cl)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L10 compound treatment 0.0057 0.00537 0.73 0.0059 0.00669 0.98 1.2053 0.9894 3178714 Maybridge4_004476 COC(Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1c3ccccc3)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L11 compound treatment -0.0213 -0.0216 -2.92 -0.0101 -0.00933 -1.36 -3.0315 -0.9397 3065634 Maybridge4_004477 Cc1ccc(CSc2ncccc2C(F)(F)F)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L12 compound treatment -0.0253 -0.0256 -3.47 -0.0031 -0.00231 -0.34 -2.6891 -0.7723 3065635 Maybridge4_004478 CSc1nccc(n1)c2c(C)onc2c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L13 compound treatment 0.0037 0.0034 0.46 0.0089 0.00967 1.41 1.3246 0.8914 1231547 Maybridge4_004479 Cc1nccc(n1)c2nn(ccc2=O)c3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L14 compound treatment 0.0922 0.0919 12.44 0.0923 0.0931 13.6 18.4129 0.999 3178715 Maybridge4_004480 Cc1cc(no1)c2nc(C)c(s2)c3nnc(SCC(=O)Nc4ccccc4)n3C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L15 compound treatment 0.0047 0.00437 0.59 0.009 0.00974 1.42 1.4247 0.9244 1650913 Maybridge4_004481 CN(C)C(=O)Oc1nc(C)nc(C)c1Oc2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L16 compound treatment 7.0E-4 3.72E-4 0.05 0.008 0.00874 1.28 0.9385 0.7344 3178716 Maybridge4_004482 Cc1c(sc2nc(nn12)c3ccc(Cl)cc3)C(=O)Oc4ccc(C)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L17 compound treatment 0.0017 0.00137 0.19 0.0069 0.00769 1.12 0.9257 0.813 3065636 Maybridge4_004483 Cc1cc(no1)c2noc(n2)c3snnc3C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L18 compound treatment 0.0027 0.00237 0.32 0.005 0.00574 0.84 0.82 0.9132 1687470 Maybridge4_004484 O=c1[nH]c(Nc2ccccc2)c(C#N)c(=O)[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L19 compound treatment 0.0067 0.00637 0.86 0.0139 0.0147 2.14 2.1255 0.92 3178791 Maybridge4_004485 COC(OC)c1ccc(C#N)c(SCc2ccc(C)cc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L20 compound treatment 0.0207 0.0204 2.76 0.022 0.0228 3.33 4.3054 0.9957 1451924 Maybridge4_004486 CSc1nc(COc2ccc(cc2)C(C)(C)C)nc(N)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L21 compound treatment 7.0E-4 4.02E-4 0.05 -0.004 -0.00323 -0.47 -0.2953 -0.6215 3065637 Maybridge4_004487 FC(F)(F)c1cnc(S)c(c1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L22 compound treatment 0.0307 0.0304 4.12 0.023 0.0238 3.47 5.366 0.9964 3178792 Maybridge4_004488 CCOC(=O)CSc1nc2sccn2c1/C=N/c3cc(Cl)cc(Cl)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L23 mock treatment -0.0013 -0.00163 -0.22 -0.0041 -0.00331 -0.48 -0.4979 -0.9367 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 L24 positive control -0.0943 -0.0946 -12.81 -0.094 -0.0932 -13.62 -18.6877 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M01 compound treatment -0.027 -0.0273 -3.7 -0.028 -0.0272 -3.98 -5.4265 -0.9993 3065638 Maybridge4_004489 Cc1oc(cc1C(=O)C(=C2SCCS2)C#N)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M02 compound treatment 0.0037 0.00337 0.46 -1.0E-4 6.89E-4 0.1 0.394 0.8429 3065639 Maybridge4_004490 Nc1nnc(SCc2nc(no2)c3ccccc3)[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M03 compound treatment 7.0E-4 4.02E-4 0.05 -0.0011 -3.31E-4 -0.05 0.0043 0.0591 1454547 Maybridge4_004491 C1COc2ccc(cc2OC1)c3csc(n3)c4ccc(cc4)c5csnn5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M04 compound treatment 0.0267 0.0264 3.57 0.019 0.0198 2.89 4.5698 0.9944 3178793 Maybridge4_004492 CCN(CC)C(=O)Oc1nnc(SC(C)C)n1c2ccc(Cl)c(Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M05 compound treatment 0.0137 0.0134 1.81 0.02 0.0208 3.03 3.4287 0.9698 1188621 Maybridge4_004493 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)c2csc(n2)c3ccno3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M06 compound treatment -0.0083 -0.00863 -1.17 -0.0081 -0.00736 -1.08 -1.5864 -0.9991 3178794 Maybridge4_004494 Clc1ccccc1C(=O)Oc2ccc(cc2)C3=NCCS3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M07 compound treatment 0.0057 0.00537 0.73 0.0119 0.0127 1.85 1.8232 0.9167 3065640 Maybridge4_004495 Cc1ccc(cc1)c2noc(n2)c3cc(nn3Cc4ccccc4)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M08 compound treatment 0.0077 0.00737 1.0 0.015 0.0158 2.3 2.3349 0.9299 3178795 Maybridge4_004496 COCc1cc(OC(=O)N(C)C)nc(COc2ccc(Cl)cc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M09 compound treatment 0.0057 0.00537 0.73 0.0089 0.00969 1.42 1.5153 0.9521 1583006 Maybridge4_004497 Cc1c(cc(c2ccccc2)n1CCCN3CCOCC3)C(=O)Nc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M10 compound treatment 0.0057 0.00537 0.73 0.011 0.0118 1.72 1.7302 0.9267 3065641 Maybridge4_004498 FC(F)(F)c1ccccc1C(=O)NC(=O)NN2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M11 compound treatment 0.0197 0.0194 2.63 0.026 0.0268 3.91 4.6229 0.9812 1136828 Maybridge4_004499 CSc1c(C#N)c(nn1c2ccccc2)c3cc(oc3C)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M12 compound treatment 0.0027 0.00237 0.32 0.009 0.00974 1.42 1.2333 0.8454 3065642 Maybridge4_004500 NNC(=O)c1cccc(COc2ccc(cc2)C3SCCS3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M13 compound treatment 0.0027 0.0024 0.33 0.013 0.0138 2.01 1.6525 0.8109 1241045 Maybridge4_004501 COc1ccc2[nH]c(cc2c1)C(=O)N(C)c3ccc(F)cc3F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M14 compound treatment -0.0203 -0.0206 -2.79 -0.0161 -0.0153 -2.24 -3.5557 -0.9941 1234233 Maybridge4_004502 COc1ccc(OC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M15 compound treatment -0.0163 -0.0166 -2.25 -0.012 -0.0112 -1.64 -2.7492 -0.9881 3178796 Maybridge4_004503 CSc1sc(C2=NNC(O)(C2)C(F)(F)F)c3c1C(=O)CCC3(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M16 compound treatment 0.0037 0.00337 0.46 0.008 0.00874 1.28 1.2257 0.9039 3065643 Maybridge4_004504 Cc1nc(CS(=O)(=O)c2ccccn2)sc1C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M17 compound treatment 0.0047 0.00437 0.59 0.0079 0.00869 1.27 1.3162 0.9397 1507802 Maybridge4_004505 CN(C(=O)N1CCCCC1)c2c(C)onc2c3c(Cl)cccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M18 compound treatment -0.001 -0.0013 -0.18 0.002 0.00277 0.4 0.1618 0.3669 3178797 Maybridge4_004506 CN(C)/C=C/C(=O)c1sc(COc2ccccc2Cl)nc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M19 compound treatment 0.0117 0.0114 1.54 0.016 0.0168 2.45 2.824 0.9752 3065644 Maybridge4_004507 Oc1cc(nc(Cc2c(Cl)cccc2Cl)n1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M20 compound treatment 0.0267 0.0264 3.57 0.028 0.0288 4.2 5.4997 0.9967 3178798 Maybridge4_004508 CC(C)n1c(SCC(=O)C(C)(C)C)nc2cc(ccc12)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M21 compound treatment 0.0057 0.00537 0.73 -1.0E-4 6.89E-4 0.1 0.5854 0.7974 3065645 Maybridge4_004509 Oc1nnc(S)n1c2ccccc2C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M22 compound treatment -0.0043 -0.0046 -0.62 0.015 0.0158 2.3 1.1891 0.4982 3178799 Maybridge4_004510 Cc1cc(C)c(C#N)c(SCc2nc(COc3cccc(c3)C(F)(F)F)no2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M23 mock treatment -3.0E-4 -6.28E-4 -0.09 -0.0021 -0.00131 -0.19 -0.1955 -0.9332 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 M24 positive control -0.0953 -0.0956 -12.94 -0.098 -0.0972 -14.21 -19.1966 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N01 compound treatment -0.0183 -0.0186 -2.52 -0.0171 -0.0163 -2.39 -3.4675 -0.9996 3065646 Maybridge4_004511 CC(C)(C)c1cc(C(=O)Oc2cccc(c2)C(F)(F)F)n(Cc3ccccc3)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N02 compound treatment 0.0367 0.0364 4.93 0.0309 0.0317 4.63 6.7565 0.9995 1256051 Maybridge4_004512 CCOC(=O)c1nc(sc1c2ccnn2C(=O)NC(C)C)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N03 compound treatment 0.0067 0.0064 0.87 0.015 0.0158 2.3 2.242 0.9108 3065647 Maybridge4_004513 Cc1nn(c(C(=O)Sc2cccc(c2)C(F)(F)F)c1Br)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N04 compound treatment 0.0127 0.0124 1.68 0.015 0.0158 2.3 2.8164 0.9879 3178800 Maybridge4_004514 CCOC(=O)c1nc(C)sc1c2ccnn2S(=O)(=O)c3ccc(Cl)cc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N05 compound treatment 7.0E-4 3.69E-4 0.05 -1.0E-4 6.86E-4 0.1 0.1062 0.9482 1543758 Maybridge4_004515 O=C(NN1CCOCC1)Nc2ccno2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N06 compound treatment 0.0027 0.00237 0.32 -0.0011 -3.11E-4 -0.05 0.1949 0.6012 3178801 Maybridge4_004516 COC(Cn1c(SCc2ccc(Cl)cc2)nnc1c3ccccc3)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N07 compound treatment -0.0083 -0.0086 -1.16 -0.01 -0.00923 -1.35 -1.7767 -0.9973 3065648 Maybridge4_004517 Cc1ccc(SC(=O)c2ccc(OC(F)(F)F)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N08 compound treatment -0.0023 -0.0026 -0.35 -0.0041 -0.00333 -0.49 -0.5928 -0.9873 3178802 Maybridge4_004518 CN(C)/C=C/C(=O)c1c(C)onc1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N09 compound treatment -0.0033 -0.0036 -0.49 0.0039 0.00467 0.68 0.138 0.1646 3065649 Maybridge4_004519 COC(=O)c1noc(C)c1C(=O)/C=C/N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N10 compound treatment 0.0027 0.00237 0.32 0.009 0.00974 1.42 1.2333 0.8454 3178803 Maybridge4_004520 COC(OC)c1c(cnn1c2ccccc2)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N11 compound treatment -0.0023 -0.00263 -0.36 0.003 0.00377 0.55 0.1378 0.2102 3178804 Maybridge4_004521 CCOC(=O)c1cc(CSc2nnc(O)n2c3ccccc3)nn1C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N12 compound treatment 0.0027 0.00237 0.32 0.006 0.00674 0.98 0.9233 0.8915 3065650 Maybridge4_004522 CCOC(Cc1nnc(S)n1C)OCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N13 compound treatment 0.0057 0.0054 0.73 0.008 0.00877 1.28 1.4231 0.9646 1195492 Maybridge4_004523 CC(C)(C)c1nccc(n1)c2nn(ccc2=O)c3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N14 compound treatment -0.0273 -0.0276 -3.74 -0.0181 -0.0173 -2.53 -4.4324 -0.9821 1316271 Maybridge4_004524 Clc1ccc(cc1)c2c(cnn2S(=O)(=O)c3ccccc3)S(=O)(=O)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N15 compound treatment 0.0017 0.0014 0.19 -0.001 -2.31E-4 -0.03 0.1104 0.5726 3065651 Maybridge4_004525 CN(C)/C=C(/Sc1ccc(C)cc1)\C(=O)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N16 compound treatment -0.0343 -0.0346 -4.68 -0.0281 -0.0273 -3.99 -6.1356 -0.9968 3178805 Maybridge4_004526 Cc1c(NC(=O)Nc2ccccc2)sc3nc(nn13)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N17 compound treatment -0.008 -0.0083 -1.12 -0.004 -0.00323 -0.47 -1.1281 -0.9258 3065652 Maybridge4_004527 COCc1nc(S)c(C#N)cc1C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N18 compound treatment 0.0037 0.00337 0.46 0.0059 0.00669 0.98 1.0139 0.9399 3065697 Maybridge4_004528 NC(=S)c1cnccc1C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N19 compound treatment -0.0103 -0.0106 -1.43 -0.01 -0.00923 -1.35 -1.9682 -0.9995 3065698 Maybridge4_004529 COC(OC)c1ccc(C#N)c(SCC(=O)c2ccccc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N20 compound treatment 0.0067 0.0064 0.87 0.011 0.0118 1.72 1.8288 0.9497 3065699 Maybridge4_004530 COc1ccc(cc1)c2nc(COc3ccccc3Cl)nc(SC)c2C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N21 compound treatment -0.0063 -0.0066 -0.89 -0.0211 -0.0203 -2.97 -2.7321 -0.8808 1685558 Maybridge4_004531 CCOC(=O)c1cc(on1)c2csc(Nc3ccccc3Cl)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N22 compound treatment 7.0E-4 3.72E-4 0.05 -0.0031 -0.00231 -0.34 -0.2031 -0.5951 3065700 Maybridge4_004532 CSc1nnc(c2ccc(Cl)cc2Cl)n1Cc3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N23 mock treatment -0.0023 -0.00263 -0.36 -0.0031 -0.00231 -0.34 -0.4903 -0.9997 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 N24 positive control -0.0953 -0.0956 -12.94 -0.0981 -0.0973 -14.22 -19.207 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O01 compound treatment -0.0283 -0.0286 -3.87 -0.03 -0.0292 -4.27 -5.7576 -0.9988 3065702 Maybridge4_004533 FC(F)(F)Oc1ccccc1NC(=S)NCc2ccc3OCCc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O02 compound treatment -3.0E-4 -6.28E-4 -0.09 -0.0061 -0.00531 -0.78 -0.6088 -0.7799 3065703 Maybridge4_004534 CC(C)Sc1nnc(O)n1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O03 compound treatment 0.0107 0.0104 1.41 0.0069 0.00772 1.13 1.7932 0.9939 3065704 Maybridge4_004535 FC(F)(F)c1ccc(cc1)c2csc(n2)c3ccc(cc3)c4csnn4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O04 compound treatment -0.0033 -0.00363 -0.49 -0.0031 -0.00231 -0.34 -0.586 -0.9833 1506889 Maybridge4_004536 Clc1ccc(CSCc2cc(=O)[nH]c(=O)[nH]2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O05 compound treatment -0.0313 -0.0316 -4.28 -0.0371 -0.0363 -5.31 -6.7783 -0.9943 3178806 Maybridge4_004537 FC(F)(F)Oc1ccc(cc1)c2nc(CS(=O)(=O)Cc3ccco3)no2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O06 compound treatment -0.0383 -0.0386 -5.23 -0.0391 -0.0383 -5.6 -7.655 -0.9994 3065705 Maybridge4_004538 FC(F)(F)c1ccc(cc1)c2nnc(SCC=C)[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O07 compound treatment 0.0037 0.0034 0.46 -0.002 -0.00126 -0.18 0.1954 0.3939 3178807 Maybridge4_004539 Fc1ccc(c2nc(no2)c3ccc(cc3)C(F)(F)F)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O08 compound treatment 7.0E-4 3.72E-4 0.05 0.0 7.69E-4 0.11 0.1151 0.9343 3065706 Maybridge4_004540 FC(F)(F)c1ccc(cc1)C(=O)Sc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O09 compound treatment 7.0E-4 4.02E-4 0.05 0.006 0.00677 0.99 0.7378 0.7449 1707697 Maybridge4_004541 Fc1ccc(cc1)n2nc(cc2NC(=O)C3CCC3)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O10 compound treatment -0.0023 -0.00263 -0.36 -0.004 -0.00328 -0.48 -0.5905 -0.9892 3065707 Maybridge4_004542 N/C(=N\O)/CS(=O)(=O)Cc1cccc(c1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O11 compound treatment 7.0E-4 3.72E-4 0.05 0.002 0.00277 0.4 0.3217 0.789 3178808 Maybridge4_004543 COC(=O)C1SCCN1C(=O)c2cc(oc2C)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O12 compound treatment -0.0293 -0.0296 -4.01 -0.0201 -0.0193 -2.82 -4.8305 -0.9853 3065708 Maybridge4_004544 FC(F)(F)c1ccc(COc2ccc(C#N)cc2Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O13 compound treatment 0.0027 0.00237 0.32 0.0049 0.00569 0.83 0.8148 0.9144 3178809 Maybridge4_004545 Cc1oc(cc1C(=O)N2CCN(CC2)c3ncccc3C(F)(F)F)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O14 compound treatment -0.0653 -0.0656 -8.88 -0.0581 -0.0573 -8.38 -12.2026 -0.9996 1687767 Maybridge4_004546 Clc1cccc(Cl)c1Cc2nc(cs2)C(=O)NCc3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O15 compound treatment 7.0E-4 3.72E-4 0.05 9.0E-4 0.00169 0.25 0.2101 0.8341 1449045 Maybridge4_004547 COC(=O)c1c(C)oc(C)c1S(=O)(=O)N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O16 compound treatment -0.0013 -0.00163 -0.22 0.005 0.00574 0.84 0.4371 0.5041 1404470 Maybridge4_004548 CCn1nc(C)cc1C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O17 compound treatment -0.0023 -0.00263 -0.36 0.0029 0.00369 0.54 0.1296 0.2006 3178810 Maybridge4_004549 CN(C)N/C(=N\O)/c1c(F)cccc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O18 compound treatment -0.0013 -0.00163 -0.22 9.0E-4 0.00169 0.25 0.0187 0.0564 3065709 Maybridge4_004550 N/C(=N\O)/COc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O19 compound treatment -0.0063 -0.0066 -0.89 -0.006 -0.00523 -0.76 -1.172 -0.997 3178811 Maybridge4_004551 Oc1cc(nc(Cc2c(Cl)cccc2Cl)n1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O20 compound treatment 0.0167 0.0164 2.22 0.017 0.0178 2.6 3.4059 0.997 3065711 Maybridge4_004552 CCn1nc(C)c(Br)c1C(=O)Oc2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O21 compound treatment -0.0143 -0.0146 -1.98 -0.0111 -0.0103 -1.51 -2.4647 -0.9912 3178882 Maybridge4_004553 Cc1ccc(CSc2nnc([nH]2)c3ccc(cc3)C(C)(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O22 compound treatment -0.0413 -0.0416 -5.63 -0.0401 -0.0393 -5.75 -8.0455 -0.9999 3178883 Maybridge4_004554 Cc1cc(OCc2noc(CSc3ccc(cn3)C(F)(F)F)n2)cc(C)c1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O23 mock treatment -0.0043 -0.00463 -0.63 -0.0091 -0.00831 -1.21 -1.3017 -0.9526 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 O24 positive control -0.0943 -0.0946 -12.81 -0.101 -0.1 -14.64 -19.4109 -0.9978 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P01 compound treatment -0.0173 -0.0176 -2.38 -0.0171 -0.0163 -2.39 -3.3718 -1.0 1165145 Maybridge4_004555 CC(C)(C)c1cc(C(=O)Nc2ccc(Cl)cc2)n(Cc3ccccc3)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P02 compound treatment -0.0073 -0.00763 -1.03 -0.0121 -0.0113 -1.66 -1.9009 -0.9742 3178884 Maybridge4_004556 CCOC(=O)c1cc(on1)c2ccnn2C(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P03 compound treatment -0.0123 -0.0126 -1.71 -0.0111 -0.0103 -1.51 -2.2733 -0.9981 3065712 Maybridge4_004557 Cc1cc(no1)c2onc(C)c2C(=O)Sc3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P04 compound treatment -0.0033 -0.00363 -0.49 0.0019 0.00269 0.39 -0.0695 -0.1104 3178885 Maybridge4_004558 Cc1nc(nc(Sc2cccc(c2)C(F)(F)F)c1C)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P05 compound treatment -0.0033 -0.00363 -0.49 0.01 0.0107 1.57 0.7602 0.4631 3065713 Maybridge4_004559 CCOC(=O)c1noc(C)c1c2csc(COc3cc(Cl)cc(Cl)c3)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P06 compound treatment -0.0083 -0.00863 -1.17 -0.009 -0.00826 -1.21 -1.6794 -0.9999 3178886 Maybridge4_004560 FC(F)(F)c1ccc(cc1)c2nc(cs2)c3cc(no3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P07 compound treatment -0.0053 -0.00563 -0.76 -0.0051 -0.00431 -0.63 -0.9841 -0.9955 1465099 Maybridge4_004561 Cc1cc(no1)c2onc(C)c2C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P08 compound treatment 0.0037 0.0034 0.46 0.0109 0.0117 1.71 1.5313 0.867 1505757 Maybridge4_004562 Cc1nc2ccccn2c1c3ccnn3S(=O)(=O)c4ccc(C)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P09 compound treatment -0.0013 -0.00163 -0.22 0.0069 0.00769 1.12 0.6386 0.5577 3065714 Maybridge4_004563 COC(=O)c1noc(C)c1c2ccnn2C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P10 compound treatment 0.0017 0.00137 0.19 0.017 0.0178 2.6 1.9672 0.7558 3178887 Maybridge4_004564 COC(=O)c1cnn(c1/C=N/c2ccc(C)cc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P11 compound treatment -0.0533 -0.0536 -7.26 -0.0441 -0.0433 -6.33 -9.6075 -0.9977 3178888 Maybridge4_004565 CC(C)(C)c1ccc(cc1Cn2nnc(n2)c3cccc(c3)C(F)(F)F)c4ncon4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P12 compound treatment -0.0033 -0.0036 -0.49 0.001 0.00177 0.26 -0.1616 -0.2931 1198897 Maybridge4_004566 CC(=O)N(C(=O)C)c1nccc(n1)c2c(C)onc2c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P13 compound treatment 0.0277 0.0274 3.71 0.0349 0.0357 5.21 6.3083 0.9861 1188766 Maybridge4_004567 Clc1ccc(cc1)n2ccc(=O)c(n2)C(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P14 compound treatment -0.0393 -0.0396 -5.36 -0.03 -0.0292 -4.27 -6.8105 -0.9937 1729683 Maybridge4_004568 CC(C)NC(=O)n1ncc(c1c2ccc(Cl)cc2)S(=O)(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P15 compound treatment -0.0023 -0.00263 -0.36 -0.0021 -0.00133 -0.19 -0.3891 -0.9596 1416020 Maybridge4_004569 Cc1[nH]c(=S)[nH]c(=O)c1Oc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P16 compound treatment -0.0073 -0.00763 -1.03 -0.0011 -3.11E-4 -0.05 -0.7623 -0.7375 3065738 Maybridge4_004570 Cc1c(sc2nc(nn12)C(F)(F)F)C(=O)Sc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P17 compound treatment -0.0093 -0.0096 -1.3 -0.007 -0.00623 -0.91 -1.5625 -0.9849 1418463 Maybridge4_004571 CCOC(=O)c1cc(C#N)c(S)nc1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P18 compound treatment -0.0053 -0.0056 -0.76 -0.0051 -0.00433 -0.63 -0.9833 -0.996 3065739 Maybridge4_004572 Cn1c(S)nnc1c2ncc(cc2Cl)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P19 compound treatment 0.0227 0.0224 3.03 0.0269 0.0277 4.04 5.0031 0.99 3065740 Maybridge4_004573 Cc1onc(C(=O)NN)c1c2csc(COc3ccc(Cl)cc3)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P20 compound treatment -0.0033 -0.00363 -0.49 0.003 0.00374 0.55 0.039 0.0531 1093995 Maybridge4_004574 NC(=S)COc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P21 compound treatment -0.0013 -0.00163 -0.22 0.005 0.00577 0.84 0.4402 0.5052 3178889 Maybridge4_004575 Cc1cc(no1)c2nc(cs2)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P22 compound treatment -0.0033 -0.00363 -0.49 -0.008 -0.00728 -1.06 -1.0995 -0.9384 3065741 Maybridge4_004576 CC(C)S(=O)(=O)/C(=C/N1CCC(CC1)C(F)(F)F)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P23 mock treatment -0.0123 -0.0126 -1.71 -0.0141 -0.0133 -1.95 -2.5832 -0.9978 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2061 P24 positive control -0.0953 -0.0956 -12.94 -0.099 -0.0982 -14.35 -19.3 -0.9987 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A01 compound treatment 0.0121 0.0121 1.64 0.015 0.015 2.19 2.708 0.9897 1360118 TimTec1_000001 CC1=C(C(C2=C(CC(CC2=O)c3ccccc3)N1)c4ccncc4)C(=O)OC5CCCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A02 compound treatment -0.0249 -0.0249 -3.37 -0.022 -0.022 -3.21 -4.6566 -0.9997 1352805 TimTec1_000002 CCOC(=O)c1cc2ccccc2oc1=N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A03 compound treatment -0.0069 -0.00694 -0.94 -0.001 -9.9E-4 -0.14 -0.7667 -0.8065 1269647 TimTec1_000003 CN1C2CCC1CC(C2)NC3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A04 compound treatment 0.0081 0.0081 1.1 0.003 0.003 0.44 1.0853 0.9191 1717432 TimTec1_000004 NC1=C(C#N)C2=C(CCCC2)C(c3ccccc3)C1(C#N)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A05 compound treatment 0.0071 0.00706 0.96 0.008 0.008 1.17 1.5023 0.995 1640292 TimTec1_000005 CC1C2CC(C(C2=O)S(=O)(=O)N3CCOCC3)C1(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A06 compound treatment -0.0109 -0.0109 -1.48 -0.003 -0.003 -0.44 -1.3534 -0.8792 1432692 TimTec1_000006 CC(=C)C[N+](C)(C)Cc1c(C)ccc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A07 compound treatment -0.0099 -0.00993 -1.34 -0.012 -0.012 -1.75 -2.1904 -0.9914 3209477 TimTec1_000007 O=C1N(CSc2nc3ccccc3s2)C(=O)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A08 compound treatment 0.0081 0.00807 1.09 0.009 0.00901 1.32 1.7033 0.9957 1665724 TimTec1_000008 CC1(C)CC(=C(C(C2C(=O)CC(C)(C)CC2=O)c3ccccc3)C(=O)C1)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A09 compound treatment 0.0081 0.00806 1.09 0.011 0.011 1.61 1.908 0.9822 1568897 TimTec1_000009 CCOC(=O)c1ccc(NC(=O)NC2OC(CO)C(O)C(O)C2O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A10 compound treatment 0.0041 0.00406 0.55 0.005 0.00501 0.73 0.9062 0.99 3082080 TimTec1_000010 Cc1cc[n+](Cc2ccccn2)c(N)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A11 compound treatment 0.013 0.013 1.76 0.01 0.01 1.46 2.2775 0.9957 1782663 TimTec1_000011 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3NC2/C=C/c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A12 compound treatment 0.0131 0.0131 1.77 0.011 0.011 1.61 2.3904 0.9988 3082082 TimTec1_000012 CCCC1CCCCCC1NC(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A13 compound treatment 0.0101 0.0101 1.37 0.009 0.00901 1.32 1.8976 0.9998 3508726 TimTec1_000013 CCC(=O)NC1CC(CC=C1C)C(C)(C)NC(=O)CC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A14 compound treatment 1.0E-4 9.94E-5 0.01 0.0 -5.42E-20 0.0 0.0095 0.7071 3209587 TimTec1_000014 OC(=O)CCC(=O)N=S(c1ccccc1)c2ccccc2.Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A15 compound treatment 0.0021 0.00207 0.28 0.004 0.004 0.58 0.6114 0.9433 1459520 TimTec1_000015 COc1ccccc1c2nnc(N)[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A16 compound treatment -0.0519 -0.0519 -7.03 -0.032 -0.032 -4.68 -8.2743 -0.9804 3082084 TimTec1_000016 Cc1[nH]c2ccccc2c1Sc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A17 compound treatment -0.0169 -0.0169 -2.29 -0.016 -0.016 -2.34 -3.2709 -0.9999 1172294 TimTec1_000017 Cc1cc(C)c(NC(=O)CCNC2CCCCC2)c(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A18 compound treatment 0.0061 0.00606 0.82 0.007 0.007 1.02 1.3033 0.994 1183562 TimTec1_000018 CCOC(=O)c1c(CN2CCOCC2)n(c3ccccc3)c4ccc(O)cc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A19 compound treatment -0.0089 -0.0089 -1.2 -0.006 -0.006 -0.88 -1.4719 -0.9878 1230606 TimTec1_000019 CCN1CCN(CC1)c2ccc(NC(=O)c3cccc(Br)c3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A20 compound treatment 0.0051 0.00506 0.68 0.005 0.005 0.73 1.0009 0.9995 1045901 TimTec1_000020 COC(=O)c1cc2ccccc2[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A21 compound treatment 0.0631 0.0631 8.54 0.0859 0.0859 12.55 14.9151 0.9824 3209588 TimTec1_000021 CSc1ccc(/C=N/n2nnnc2Nc3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A22 compound treatment 0.0067 0.0067 0.91 0.006 0.006 0.88 1.2612 0.9999 3082088 TimTec1_000022 OC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A23 mock treatment 1.0E-4 5.94E-5 0.01 0.003 0.003 0.44 0.3156 0.72 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 A24 positive control -0.0889 -0.0889 -12.04 -0.09 -0.09 -13.15 -17.8085 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B01 compound treatment -0.0259 -0.0259 -3.51 -0.002 -0.002 -0.29 -2.686 -0.7634 1462495 TimTec1_000023 CSc1c(CC(=O)Nc2ccccc2)n(C)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B02 compound treatment 0.023 0.023 3.11 0.015 0.015 2.19 3.7514 0.9852 3209589 TimTec1_000024 Nc1c(sc2nc(N)c(C#N)cc12)C(=O)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B03 compound treatment 0.0071 0.00706 0.96 0.011 0.011 1.61 1.8122 0.9692 1291339 TimTec1_000025 CCOC(=O)c1c(CN2CCOCC2)n(C)c3ccc(O)cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B04 compound treatment 0.0381 0.0381 5.16 0.029 0.029 4.24 6.6432 0.9952 1292419 TimTec1_000026 O=C(Oc1ccc(OC(=O)c2ccco2)cc1)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B05 compound treatment 0.0111 0.0111 1.5 0.009 0.00901 1.32 1.9934 0.9978 1346277 TimTec1_000027 O=C(N1CCCCC1)c2ccc(cc2)C(=O)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B06 compound treatment 0.0101 0.0101 1.37 0.006 0.00601 0.88 1.5877 0.9771 1037513 TimTec1_000028 O=C1N(C(=O)c2ccccc12)c3nccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B07 compound treatment -0.002 -0.002 -0.27 -0.004 -0.004 -0.58 -0.6048 -0.9389 3209590 TimTec1_000029 Cc1ccc(s1)C(=O)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B08 compound treatment 0.0651 0.0651 8.81 0.052 0.052 7.6 11.6041 0.9973 1598558 TimTec1_000030 O=C(Nc1ccccc1)C(=S)Nc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B09 compound treatment 0.0011 0.0011 0.15 0.005 0.005 0.73 0.6218 0.834 1166367 TimTec1_000031 CCOC(=O)c1c(CN2CCCCC2)n(c3ccccc3)c4cc(Br)c(OC)cc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B10 compound treatment 0.0081 0.00806 1.09 0.009 0.00898 1.31 1.6993 0.9958 3081103 TimTec1_000032 C/C(=N\C1CC1)/c2c(C)[nH]n(c3nc4ccccc4s3)c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B11 compound treatment -0.0039 -0.00394 -0.53 -0.004 -0.004 -0.58 -0.7905 -0.999 1692568 TimTec1_000033 Fc1ccc(cc1)C(=O)CCCN2CCNCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B12 compound treatment 0.0061 0.0061 0.83 0.007 0.007 1.02 1.3071 0.9944 3209591 TimTec1_000034 CCN1C(=O)/C(=C\2/C=Cc3ccccc3N2CC)/N(C)C1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B13 compound treatment 0.0311 0.0311 4.21 0.037 0.037 5.41 6.7997 0.9924 1611433 TimTec1_000035 CC(=O)Oc1ccc2occ(C(=O)c3ccc(Br)s3)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B14 compound treatment -0.0329 -0.0329 -4.45 0.018 0.018 2.63 -1.2897 -0.2493 1351179 TimTec1_000036 O=C(c1nnn(c1Nc2ccccc2)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B15 compound treatment 0.0101 0.0101 1.37 0.006 0.00601 0.88 1.5877 0.9771 1357665 TimTec1_000037 OC(=O)c1cccc(CN2CCN(CC2)c3ccccc3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B16 compound treatment 0.0591 0.0591 8.0 0.055 0.055 8.04 11.3397 1.0 1209399 TimTec1_000038 O=C(NCCc1ccccc1)c2ccc(cc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B17 compound treatment 0.0081 0.00806 1.09 0.006 0.006 0.88 1.3914 0.9941 3209592 TimTec1_000039 CNC(=O)CSCc1ccc(Br)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B18 compound treatment 0.0201 0.0201 2.72 0.011 0.011 1.61 3.0605 0.9684 3209593 TimTec1_000040 O=C(Oc1nc2ccccc2s1)/C=C/c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B19 compound treatment 0.0321 0.0321 4.35 0.024 0.024 3.51 5.5523 0.9943 1421610 TimTec1_000041 CN(C(=O)Oc1cccc(c1)C(=O)Nc2ccc(C)c(C)c2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B20 compound treatment 0.0101 0.0101 1.37 0.015 0.015 2.19 2.5165 0.9742 3209594 TimTec1_000042 COC(=O)NC(Nc1cccc(c1)C(F)(F)F)C(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B21 compound treatment -0.0209 -0.0209 -2.83 -0.021 -0.021 -3.07 -4.1703 -0.9992 1920491 TimTec1_000043 COc1ccc2nc(NC(=N)N)nc(C)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B22 compound treatment 0.0361 0.0361 4.89 0.033 0.033 4.82 6.8651 1.0 1644751 TimTec1_000044 COc1ccc(cc1)C(=O)Oc2csc(=S)n2C(=O)c3ccc(OC)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B23 mock treatment 0.0011 0.00106 0.14 -0.003 -0.003 -0.44 -0.2085 -0.4522 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 B24 positive control -0.0879 -0.0879 -11.9 -0.089 -0.089 -13.0 -17.6094 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C01 compound treatment 0.0091 0.00909 1.23 0.01 0.00998 1.46 1.9012 0.9964 1157703 TimTec1_000045 COc1ccc2C3CC(=Nc4ccccc4N3C(=O)c2c1OC)c5ccc(Br)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C02 compound treatment 0.0151 0.0151 2.04 0.015 0.015 2.19 2.9951 0.9994 3209595 TimTec1_000046 COC(=O)CC1=CC(C)(CC(=O)OC)C(C#N)(C#N)C(=C1C#N)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C03 compound treatment -0.0079 -0.00794 -1.07 -0.006 -0.006 -0.88 -1.38 -0.9949 1704164 TimTec1_000047 CCCCN(C1CC2CCC(C1)N2C)C(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C04 compound treatment 0.0121 0.0121 1.64 0.008 0.008 1.17 1.9848 0.9863 1258841 TimTec1_000048 O=C1C(=C2CCCCC2C(c3ccco3)C1(C#N)C#N)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C05 compound treatment 0.0121 0.0121 1.64 0.008 0.00803 1.17 1.9878 0.9866 1916777 TimTec1_000049 CC1C/2CC(C(\C2=N\O)S(=O)(=O)N3CCOCC3)C1(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C06 compound treatment 0.0111 0.0111 1.5 0.01 0.01 1.46 2.0957 0.9999 3209596 TimTec1_000050 COC1OC(COC(=O)C)C(OC(=O)C)C(C#N)(C#N)C1OC(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C07 compound treatment -0.0199 -0.0199 -2.69 -0.025 -0.025 -3.65 -4.4879 -0.9888 1250478 TimTec1_000051 OC(COc1ccc(Nc2ccccc2)cc1)COc3ccc(Nc4ccccc4)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C08 compound treatment 0.0121 0.0121 1.64 0.009 0.009 1.31 2.0881 0.9941 1606069 TimTec1_000052 CC(C)C(C1C(=O)CC(C)(C)CC1=O)C2=C(O)CC(C)(C)CC2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C09 compound treatment 0.0091 0.00906 1.23 0.007 0.007 1.02 1.5904 0.9959 3081440 TimTec1_000053 CCNC(=O)c1ccc(Cl)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C10 compound treatment -9.0E-4 -9.41E-4 -0.13 0.001 0.001 0.15 0.0133 0.0685 3209597 TimTec1_000054 Cc1cc[n+](CCOc2ccc(N)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C11 compound treatment 0.0201 0.0201 2.72 0.016 0.016 2.34 3.5771 0.9971 1677737 TimTec1_000055 CCCCC(=O)N1C(C)CC(Nc2ccccc2)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C12 compound treatment 0.0121 0.0121 1.64 0.009 0.009 1.31 2.0881 0.9941 3081441 TimTec1_000056 CCOC(=O)CCCc1ccc(/C=C/C(=O)O)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C13 compound treatment 0.0081 0.00806 1.09 0.009 0.009 1.31 1.7013 0.9957 3081442 TimTec1_000057 COC(=O)c1nsc(Cl)c1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C14 compound treatment 0.0011 0.0011 0.15 0.001 0.001 0.15 0.2086 1.0 1003566 TimTec1_000058 S=C(Nc1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C15 compound treatment 0.0061 0.00607 0.82 0.006 0.006 0.88 1.2009 0.9995 1060631 TimTec1_000059 COC(=O)C1=NNC(C1)(c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C16 compound treatment 0.0071 0.0071 0.96 0.007 0.007 1.02 1.4028 0.9995 3081443 TimTec1_000060 CN(C)/C=C(\C=[N+](C)C)/c1n[nH]cc1N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C17 compound treatment 0.0121 0.0121 1.64 0.008 0.008 1.17 1.9848 0.9863 1149044 TimTec1_000061 Cc1cc(Cl)c(C(=O)N)c(C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C18 compound treatment -0.0079 -0.00793 -1.07 -0.014 -0.014 -2.05 -2.2056 -0.9547 1602135 TimTec1_000062 CN1CCc2c(C1)c3cc(C)ccc3n2CCc4ccncc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C19 compound treatment 0.0011 0.0011 0.15 -0.0149 -0.0149 -2.18 -1.4342 -0.6572 3081444 TimTec1_000063 CCN1CCN(CC1)c2ccc(NC(=O)/C=C/c3ccccc3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C20 compound treatment 0.0171 0.0171 2.31 0.011 0.011 1.61 2.7733 0.9841 1241763 TimTec1_000064 Oc1ccc2occ(C(=O)c3cccs3)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C21 compound treatment -0.008 -0.008 -1.08 -0.006 -0.006 -0.88 -1.3858 -0.9945 3081445 TimTec1_000065 Nc1nnnn1/N=C\2/C(=O)Nc3ccc(Br)cc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C22 compound treatment -0.0629 -0.0629 -8.52 -0.049 -0.049 -7.16 -11.0837 -0.9963 1336111 TimTec1_000066 COC(=O)CCc1[nH]c2ccccc2c1Sc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C23 mock treatment -0.0029 -0.00294 -0.4 -0.005 -0.005 -0.73 -0.7981 -0.9592 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 C24 positive control -0.0869 -0.0869 -11.76 -0.09 -0.09 -13.15 -17.617 -0.9985 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D01 compound treatment -0.0369 -0.0369 -5.0 -0.034 -0.034 -4.97 -7.0451 -1.0 1420975 TimTec1_000067 CSc1c(CC(=O)Nc2ccc(C)cc2)[nH]c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D02 compound treatment 0.0071 0.00706 0.96 0.008 0.008 1.17 1.5023 0.995 3209598 TimTec1_000068 OC(=O)CCCC=C(c1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D03 compound treatment -0.0039 -0.00393 -0.53 -0.003 -0.003 -0.44 -0.6862 -0.9954 3209599 TimTec1_000069 Cc1[nH]c2ccccc2c1/C=N/CCc3ccncc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D04 compound treatment -9.0E-4 -9.41E-4 -0.13 0.004 0.004 0.58 0.3232 0.5404 3081446 TimTec1_000070 Brc1ccc(OC(=O)c2ccco2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D05 compound treatment 0.0061 0.00606 0.82 0.006 0.006 0.88 1.1999 0.9994 3081447 TimTec1_000071 CCC(=O)n1c(SC)nc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D06 compound treatment 0.0211 0.0211 2.86 0.02 0.02 2.92 4.0861 0.9999 3209600 TimTec1_000072 Nc1nc(SCC(=O)NC2CCCCC2)c(C#N)cc1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D07 compound treatment 0.0041 0.00409 0.55 0.005 0.00498 0.73 0.906 0.9909 3081448 TimTec1_000073 CCCc1ccc(s1)/C(=N/O)/C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D08 compound treatment -0.0759 -0.0759 -10.28 -0.071 -0.071 -10.37 -14.601 -1.0 3209601 TimTec1_000074 CCOC(=O)CCSc1ccccn1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D09 compound treatment 0.0031 0.00306 0.41 0.003 0.00301 0.44 0.6038 0.9996 1380002 TimTec1_000075 CCOC(=O)c1c(CN(C)C)n(c2ccccc2)c3cc(Br)c(OC)cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D10 compound treatment 0.0531 0.0531 7.19 0.048 0.048 7.01 10.0421 0.9999 3081452 TimTec1_000076 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4ccc(Cl)cc4Cl)C(=O)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D11 compound treatment 0.0081 0.00807 1.09 0.006 0.006 0.88 1.3923 0.9941 1674072 TimTec1_000077 Cn1c(CC(=O)O)c(c2ccccc12)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D12 compound treatment -0.0109 -0.0109 -1.48 -0.011 -0.011 -1.61 -2.1799 -0.9991 1452087 TimTec1_000078 CCSc1nnc-2c(OC(Nc3ccccc32)C(=O)c4ccccc4)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D13 compound treatment -0.0639 -0.0639 -8.65 -0.048 -0.048 -7.01 -11.0761 -0.9946 1648799 TimTec1_000079 C(CN1CCN(CCSc2ccccc2)CC1)Sc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D14 compound treatment -0.0099 -0.00994 -1.35 -0.005 -0.00498 -0.73 -1.4661 -0.9583 1276972 TimTec1_000080 Clc1ccccc1CN(Cc2cccnc2)C(=S)NC(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D15 compound treatment -0.0019 -0.00194 -0.26 -0.001 -9.9E-4 -0.14 -0.288 -0.9605 1186617 TimTec1_000081 Cc1c([nH]c2ccc(OCc3ccccc3)cc12)C(=O)N4CCOCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D16 compound treatment -0.0349 -0.0349 -4.72 -0.032 -0.032 -4.68 -6.647 -1.0 1357113 TimTec1_000082 CC1Oc2ccccc2OC1(O)c3ccc(Br)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D17 compound treatment 0.0051 0.00506 0.68 0.007 0.00698 1.02 1.2055 0.9812 3081458 TimTec1_000083 Brc1ccccc1NCn2nc(oc2=S)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D18 compound treatment 1.0E-4 9.94E-5 0.01 -0.001 -0.001 -0.15 -0.0938 -0.6393 3209728 TimTec1_000084 Fc1ccccc1OC(=O)N2c3ccccc3Sc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D19 compound treatment -0.0089 -0.0089 -1.2 -0.007 -0.007 -1.02 -1.5752 -0.9967 1270584 TimTec1_000085 Cc1ccc(cc1)S(=O)(=O)N2c3ccccc3C(C)(CC2(C)C)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D20 compound treatment 0.0021 0.0021 0.28 0.002 0.002 0.29 0.4076 0.9999 3081461 TimTec1_000086 FC(F)(F)c1cccc(c1)c2ccc(/C=N\C3CCS(=O)(=O)C3)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D21 compound treatment -0.0199 -0.0199 -2.69 -0.023 -0.023 -3.36 -4.2813 -0.994 1450123 TimTec1_000087 CCOC(=O)c1c(C)n(c2cccc(C)c2)c3ccc(O)cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D22 compound treatment 0.0667 0.0667 9.03 0.0789 0.0789 11.53 14.5365 0.9927 3209729 TimTec1_000088 Cc1cccc(c1)C2Sc3ccccc3N=C4C2C(=O)c5ccccc45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D23 mock treatment 1.0E-4 6.24E-5 0.01 0.002 0.002 0.29 0.2126 0.7273 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 D24 positive control -0.0869 -0.0869 -11.76 -0.088 -0.088 -12.86 -17.4104 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E01 compound treatment 0.0091 0.0091 1.23 0.008 0.008 1.17 1.6976 0.9997 3209730 TimTec1_000089 CSc1ccccc1NC(=O)c2cc3NC4C(CCc5ccccc45)C(n3n2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E02 compound treatment 0.0627 0.0627 8.49 0.0449 0.0449 6.56 10.6408 0.9919 3081503 TimTec1_000090 Nc1c(C#N)c(cc(c1C#N)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E03 compound treatment 0.0091 0.00906 1.23 0.009 0.009 1.31 1.7971 0.9994 3081507 TimTec1_000091 Cc1c(Br)c(nn1CC(=O)N2CCOCC2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E04 compound treatment 1.0E-4 5.94E-5 0.01 -0.001 -0.001 -0.15 -0.0976 -0.6672 1912602 TimTec1_000092 Brc1cccc(c1)C2C3CCCCC3=C(C#N)C(=O)C2(C#N)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E05 compound treatment 0.0081 0.00806 1.09 0.007 0.007 1.02 1.4947 0.9995 3209731 TimTec1_000093 C[N+](C)(C)CC1CCCC1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E06 compound treatment 0.0091 0.00906 1.23 0.008 0.008 1.17 1.6937 0.9997 3081510 TimTec1_000094 [N-]=[N+]=NCc1noc(n1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E07 compound treatment 0.0081 0.00807 1.09 0.007 0.007 1.02 1.4957 0.9995 1182023 TimTec1_000095 CCCN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E08 compound treatment -0.0049 -0.0049 -0.66 -0.006 -0.006 -0.88 -1.089 -0.9905 3081512 TimTec1_000096 O=C(NCC[n+]1ccc2ccccc2c1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E09 compound treatment 0.0061 0.00606 0.82 0.006 0.006 0.88 1.1999 0.9994 1029436 TimTec1_000097 OC(=O)CCC(=O)Oc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E10 compound treatment 1.0E-4 5.94E-5 0.01 0.001 9.95E-4 0.15 0.1085 0.7451 3209732 TimTec1_000098 Nc1ccc(OCC(O)C[n+]2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E11 compound treatment 0.0161 0.0161 2.18 0.017 0.017 2.48 3.2975 0.9979 3081515 TimTec1_000099 O=C(Nc1cccc(NC(=O)/C=C/c2ccco2)n1)/C=C/c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E12 compound treatment 0.0061 0.00606 0.82 0.004 0.00401 0.59 0.9943 0.9864 1009007 TimTec1_000100 CCCC(=O)NCc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E13 compound treatment 0.0081 0.00807 1.09 0.006 0.006 0.88 1.3923 0.9941 1705451 TimTec1_000101 CC1C2COCC2CC(C1O)N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E14 compound treatment 0.0051 0.0051 0.69 0.005 0.00501 0.73 1.0058 0.9996 1074947 TimTec1_000102 Cc1ccc[n+](Cc2ccccc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E15 compound treatment 0.069 0.069 9.34 0.075 0.075 10.96 14.3537 0.9968 1394494 TimTec1_000103 Nc1ccc(c2nc3cc(Cl)ccc3o2)c(O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E16 compound treatment 0.0061 0.0061 0.83 0.005 0.005 0.73 1.1005 0.9981 3209733 TimTec1_000104 CN(C)/C=C(\C=[N+](C)C)/c1cc([nH]n1)\C(=C/N(C)C)\C=[N+](C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E17 compound treatment 0.003 0.003 0.41 0.009 0.009 1.31 1.217 0.8843 3081522 TimTec1_000105 Oc1ccc(Cl)cc1/N=C/c2ccc(o2)c3ccc(Br)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E18 compound treatment 0.0061 0.0061 0.83 0.006 0.006 0.88 1.2038 0.9996 1633318 TimTec1_000106 Oc1ccc2occ(C(=O)c3ccc(Oc4ccccc4)cc3)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E19 compound treatment 1.0E-4 5.94E-5 0.01 0.007 0.007 1.02 0.7289 0.7126 1221609 TimTec1_000107 CCOC(=O)C1(COC(=O)C1)c2csc(N)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E20 compound treatment 0.0071 0.0071 0.96 0.007 0.007 1.02 1.4028 0.9995 1365512 TimTec1_000108 CSc1c(CC(=O)NCCc2ccccc2)n(C)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E21 compound treatment 0.0061 0.00606 0.82 0.006 0.006 0.88 1.1999 0.9994 3081562 TimTec1_000109 Cc1c(/C=N/c2cccc3nsnc23)c(O)n4c5ccccc5nc4c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E22 compound treatment -0.0896 -0.0896 -12.13 -0.0889 -0.0889 -12.99 -17.7618 -0.9994 1408177 TimTec1_000110 O=C(CCN1CCCCC1)c2cc3ccccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E23 mock treatment 0.0031 0.00307 0.42 0.0 -5.42E-20 0.0 0.2938 0.7071 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 E24 positive control -0.0879 -0.0879 -11.9 -0.089 -0.089 -13.0 -17.6094 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F01 compound treatment 0.0071 0.00706 0.96 0.005 0.005 0.73 1.1923 0.9912 1212077 TimTec1_000111 CCOC(=O)c1cc2ccccc2nc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F02 compound treatment 0.0061 0.00607 0.82 0.006 0.00603 0.88 1.204 0.9994 3209734 TimTec1_000112 C=CCNC(=O)CC1CCCCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F03 compound treatment 0.0091 0.0091 1.23 0.005 0.005 0.73 1.3876 0.9689 3209735 TimTec1_000113 COc1ccc(O)c(c1)c2c[nH]c(=S)nc2c3cc(OC)ccc3OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F04 compound treatment 0.0421 0.0421 5.7 0.034 0.034 4.97 7.5427 0.9977 1743325 TimTec1_000114 COc1ccc2nc3-c4cccc5cccc(-c3nc2c1)c45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F05 compound treatment -0.0049 -0.00493 -0.67 -0.013 -0.013 -1.9 -1.8151 -0.9015 2104259 TimTec1_000115 Brc1cccc(c1)c2n[nH]c(=O)[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F06 compound treatment 0.0071 0.00706 0.96 0.007 0.007 1.02 1.399 0.9994 1644388 TimTec1_000116 O=S(=O)(CCc1ccncc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F07 compound treatment 0.0021 0.00209 0.28 -0.031 -0.031 -4.53 -3.0028 -0.6617 1066566 TimTec1_000117 Cc1ccc(cc1)S(=O)(=O)N2CCC(=O)c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F08 compound treatment -0.0209 -0.0209 -2.83 -0.019 -0.019 -2.78 -3.9637 -1.0 1595822 TimTec1_000118 Nc1ccc(cc1)C(=O)NCC2CCCN3CCCCC23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F09 compound treatment 0.0011 0.00106 0.14 0.006 0.006 0.88 0.7213 0.812 3209736 TimTec1_000119 CN(C)Cc1c(C#N)c2ccccc2n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F10 compound treatment 0.0071 0.0071 0.96 0.004 0.004 0.58 1.0929 0.9716 3081571 TimTec1_000120 Cc1c(O)n(nc1/C=N/n2cnnc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F11 compound treatment -0.0059 -0.00594 -0.8 -0.005 -0.005 -0.73 -1.0852 -0.9989 3209737 TimTec1_000121 Oc1ccc(cc1)n2cccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F12 compound treatment -9.0E-4 -9.01E-4 -0.12 0.01 0.01 1.46 0.947 0.6459 1378112 TimTec1_000122 CC(C)(C)C(=O)c1sc2nc3CCCc3c(c4cccs4)c2c1N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F13 compound treatment 0.0071 0.00707 0.96 0.006 0.006 0.88 1.2966 0.999 1389415 TimTec1_000123 Clc1cccc(OCCN2CCOCC2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F14 compound treatment 0.0301 0.0301 4.07 0.023 0.023 3.36 5.2575 0.9954 3209738 TimTec1_000124 COc1ccc(C/N=C/C2C(=O)N(N=C2C(F)(F)F)c3nc4ccccc4s3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F15 compound treatment -0.0069 -0.00691 -0.94 -0.002 -0.002 -0.29 -0.8681 -0.8858 1562364 TimTec1_000125 CN1CCN(CCOc2ccccc2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F16 compound treatment 1.0E-4 9.94E-5 0.01 -0.002 -0.002 -0.29 -0.1971 -0.6738 1380422 TimTec1_000126 Brc1ccccc1OCc2nc3ccccc3[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F17 compound treatment 0.0121 0.0121 1.64 0.017 0.017 2.48 2.9146 0.9796 1337811 TimTec1_000127 COc1ccc(NC(=O)c2ccc3nc(C)c(C)nc3c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F18 compound treatment 0.0211 0.0211 2.86 0.034 0.034 4.97 5.5325 0.9655 3209739 TimTec1_000128 O=C(/C=C/C(=O)c1ccccc1)N2c3ccccc3Sc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F19 compound treatment -0.0459 -0.0459 -6.21 -0.026 -0.026 -3.8 -7.0801 -0.9721 1683844 TimTec1_000129 CC1(C)CC(C)(c2ccccc2)c3cc(SC#N)ccc3N1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F20 compound treatment -0.0189 -0.0189 -2.56 -0.02 -0.02 -2.92 -3.8756 -0.9978 1442200 TimTec1_000130 CC1CCN(CC(O)COc2c(F)cc(Br)cc2F)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F21 compound treatment -0.0139 -0.0139 -1.88 -0.012 -0.012 -1.75 -2.5704 -0.9994 1404864 TimTec1_000131 OCCN(CCO)Cc1c(O)ccc2occ(C(=O)c3cccs3)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F22 compound treatment 0.0081 0.00807 1.09 0.008 0.00801 1.17 1.6 0.9994 1413355 TimTec1_000132 CSC1=NC2(CCCCC2)NC3=C1CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F23 mock treatment 0.0011 0.00106 0.14 -0.001 -0.00101 -0.15 -0.0029 -0.0143 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 F24 positive control -0.0879 -0.0879 -11.9 -0.089 -0.089 -13.0 -17.6094 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G01 compound treatment 0.0061 0.00606 0.82 0.01 0.00998 1.46 1.6111 0.963 1746897 TimTec1_000133 CC1Cc2ccccc2N1C(=O)c3cccc(n3)C(=O)N4C(C)Cc5ccccc45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G02 compound treatment 0.0211 0.0211 2.86 0.016 0.016 2.34 3.6728 0.9951 1210571 TimTec1_000134 CCOC(=O)C1(C#N)C(C=C(C(=C1N)C#N)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G03 compound treatment 0.0051 0.00507 0.69 0.007 0.00701 1.02 1.2095 0.981 1738871 TimTec1_000135 O=C(C1CC1(c2ccccc2)c3ccccc3)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G04 compound treatment 0.0321 0.0321 4.35 0.042 0.042 6.14 7.412 0.9857 1495985 TimTec1_000136 CC(C)Cc1cc(c(C#N)c(N)n1)c2cccc(Br)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G05 compound treatment -0.0079 -0.00793 -1.07 -0.006 -0.00598 -0.87 -1.377 -0.9948 1728047 TimTec1_000137 CC(C)(C)c1cc(CCC(=O)NCCN)cc(c1O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G06 compound treatment 0.0051 0.00506 0.68 0.003 0.003 0.44 0.7943 0.9767 1006115 TimTec1_000138 CCN(CC)C1CCCCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G07 compound treatment 0.0121 0.0121 1.64 0.012 0.012 1.75 2.398 0.9994 1442213 TimTec1_000139 CN(C)c1nc(Cl)nc(n1)N(CN2C(=O)c3ccccc3C2=O)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G08 compound treatment 0.0081 0.00809 1.1 0.005 0.005 0.73 1.2909 0.9806 1391498 TimTec1_000140 Cc1nc2n(C)c(=O)n(C)c(=O)c2cc1C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G09 compound treatment 0.0031 0.00306 0.41 0.004 0.00401 0.59 0.7072 0.9856 1225682 TimTec1_000141 CC(C)Nc1nc(NC(C)C)nc(n1)N(C)C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G10 compound treatment -0.0719 -0.0719 -9.73 -0.075 -0.075 -10.96 -14.6314 -0.9983 1485808 TimTec1_000142 Cc1cccc(C[N+](C)(C)CCC(=O)c2ccccc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G11 compound treatment -0.0019 -0.00193 -0.26 -0.003 -0.00298 -0.44 -0.4927 -0.9702 1186157 TimTec1_000143 CC12CCCCC2=NC(N1O)c3ccccc3O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G12 compound treatment -0.0319 -0.0319 -4.32 -0.031 -0.031 -4.53 -6.2565 -0.9997 1025931 TimTec1_000144 Cc1ccc(cc1)S(=O)(=O)NCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G13 compound treatment 0.0241 0.0241 3.26 0.021 0.021 3.07 4.4766 0.9995 1323961 TimTec1_000145 S=C(CC(=S)N1CCOCC1)N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G14 compound treatment 0.0051 0.0051 0.69 0.005 0.00501 0.73 1.0058 0.9996 3209861 TimTec1_000146 CC(=O)NC1CCCCc2sccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G15 compound treatment -0.0029 -0.00294 -0.4 -0.001 -9.9E-4 -0.14 -0.3838 -0.9061 1288570 TimTec1_000147 CCCC(CCC)c1nc2ccncc2[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G16 compound treatment 0.0071 0.00706 0.96 0.004 0.004 0.58 1.089 0.9722 3209862 TimTec1_000148 OC1=C(C2C3C(CCCC3=O)Oc4ccccc24)C(=O)CCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G17 compound treatment -0.0199 -0.0199 -2.69 -0.024 -0.024 -3.51 -4.3846 -0.9915 3081632 TimTec1_000149 OC(=O)CCC/N=C(\c1ccc(Cl)cc1)/c2cc(F)ccc2O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G18 compound treatment 0.0417 0.0417 5.65 0.0539 0.0539 7.88 9.5604 0.9867 1713094 TimTec1_000150 CN(C)Cc1c(O)ccc2occ(C(=O)c3cccc(Br)c3)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G19 compound treatment 0.0021 0.00206 0.28 0.002 0.002 0.29 0.4038 0.9997 3081667 TimTec1_000151 CCCC1CC(C)(OC1=O)C(=O)C[n+]2cccc(c2)C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G20 compound treatment 0.0051 0.00506 0.68 0.005 0.005 0.73 1.0009 0.9995 1405391 TimTec1_000152 COc1ccc(OC)c(c1)C(=O)c2coc3ccc(O)cc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G21 compound treatment 0.0061 0.00607 0.82 0.005 0.005 0.73 1.0976 0.9983 3081670 TimTec1_000153 CC(C)C1(CN2CC/3CN(C1)CC2)\C3=N/N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G22 compound treatment -0.0299 -0.0299 -4.05 -0.015 -0.015 -2.19 -4.412 -0.9585 1185154 TimTec1_000154 CCOC(=O)Cn1c(C)c(Sc2ccccc2)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G23 mock treatment -9.0E-4 -9.38E-4 -0.13 0.0 -5.42E-20 0.0 -0.0897 -0.7071 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 G24 positive control -0.0889 -0.0889 -12.04 -0.09 -0.09 -13.15 -17.8085 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H01 compound treatment 0.0131 0.0131 1.77 0.005 0.005 0.73 1.7705 0.9231 1114526 TimTec1_000155 NC(=O)c1ccccc1C(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H02 compound treatment 0.0071 0.00706 0.96 0.008 0.008 1.17 1.5023 0.995 3209863 TimTec1_000156 CC(C)c1ccc(cc1)C(C)(C)CO 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H03 compound treatment 0.0031 0.00306 0.41 0.002 0.002 0.29 0.4995 0.9854 1440514 TimTec1_000157 COc1ccccc1OCCN2CCN(CC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H04 compound treatment 0.0011 0.00106 0.14 0.001 0.001 0.15 0.2047 1.0 3081674 TimTec1_000158 Cc1c(/C=C/c2ccc(Cl)cc2Cl)c(=O)n(c3ccccc3)n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H05 compound treatment 0.0061 0.00607 0.82 0.005 0.005 0.73 1.0976 0.9983 3209864 TimTec1_000159 COc1ccc(Br)c2OCCOc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H06 compound treatment -0.0219 -0.0219 -2.96 -0.021 -0.021 -3.07 -4.2661 -0.9999 3209865 TimTec1_000160 COc1ccc(NC(=O)CC(=O)CSc2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H07 compound treatment -0.0159 -0.0159 -2.15 -0.013 -0.013 -1.9 -2.8652 -0.9981 1282382 TimTec1_000161 CN1CCN(Cc2c(C#N)c3ccccc3n2C)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H08 compound treatment 0.0031 0.00306 0.41 0.004 0.004 0.58 0.7061 0.9858 1156260 TimTec1_000162 O=C(CSc1nc2ccccc2o1)Nc3ccccn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H09 compound treatment 0.0081 0.00807 1.09 0.006 0.00601 0.88 1.3934 0.9941 1296268 TimTec1_000163 Cn1c(CN2CCOCC2)c(C#N)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H10 compound treatment -0.0059 -0.00594 -0.8 -0.004 -0.004 -0.58 -0.9819 -0.9877 1566355 TimTec1_000164 C1CCC(CC1)Nc2c(nnn2C3CCCCC3)c4ccn[nH]4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H11 compound treatment 0.0031 0.00307 0.42 0.002 0.00201 0.29 0.5015 0.9856 3081679 TimTec1_000165 CNC(=O)CCc1cc2ccccc2[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H12 compound treatment 0.01 0.01 1.35 0.007 0.007 1.02 1.6804 0.9904 1429944 TimTec1_000166 NC(=S)c1cnc2ccccn2c1=N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H13 compound treatment -0.0059 -0.00594 -0.8 -0.01 -0.01 -1.46 -1.6018 -0.9604 1210033 TimTec1_000167 O=C(CCN1CCN(CC1)c2ccccc2)Nc3nccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H14 compound treatment 0.0081 0.00806 1.09 0.008 0.008 1.17 1.598 0.9994 3209866 TimTec1_000168 FC(F)(F)c1[nH]n(c2nc3ccccc3s2)c(=O)c1/C=N/CCN4CCOCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H15 compound treatment 0.0301 0.0301 4.07 0.032 0.032 4.68 6.1874 0.9977 3081684 TimTec1_000169 COc1ccc(/C=N/c2oc(C)c(C)c2C#N)c(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H16 compound treatment -0.0059 -0.0059 -0.8 -0.01 -0.01 -1.46 -1.598 -0.9596 3209867 TimTec1_000170 C[n+]1c(COc2ccccc2O)sc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H17 compound treatment 0.0061 0.00606 0.82 0.002 0.002 0.29 0.7867 0.9034 1912978 TimTec1_000171 CC(=O)N1c2ccccc2C(C)(CC1(C)C)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H18 compound treatment 0.0051 0.00506 0.68 0.005 0.00498 0.73 0.9988 0.9995 3081687 TimTec1_000172 Cn1ccnc1C(=O)Oc2ccccc2F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H19 compound treatment -0.0399 -0.0399 -5.4 -0.019 -0.019 -2.78 -5.7825 -0.9521 1280653 TimTec1_000173 CC1=CC(C)(C)N(c2ccccc12)S(=O)(=O)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H20 compound treatment 0.0011 0.00106 0.14 0.003 0.003 0.44 0.4114 0.8919 3209868 TimTec1_000174 O=c1[nH]c2ccc(/N=C/c3ccc4OCOc4c3)cc2[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H21 compound treatment 0.0041 0.00406 0.55 0.002 0.002 0.29 0.5952 0.9563 3081729 TimTec1_000175 Nc1no[n+]([O-])c1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H22 compound treatment 0.0071 0.0071 0.96 0.0059 0.0059 0.86 1.2892 0.9985 3081731 TimTec1_000176 CCOc1ccc2S/C(=C/NC(C)CC)/C(=O)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H23 mock treatment 0.0051 0.00506 0.68 0.002 0.002 0.29 0.6909 0.9279 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 H24 positive control -0.0889 -0.0889 -12.04 -0.09 -0.09 -13.15 -17.8085 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I01 compound treatment 0.0131 0.0131 1.77 0.005 0.00498 0.73 1.7685 0.9226 1160113 TimTec1_000177 Cc1ccccc1OCC(=O)Nc2ccc3nn(nc3c2)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I02 compound treatment 0.0601 0.0601 8.14 0.048 0.048 7.01 10.7122 0.9973 1912584 TimTec1_000178 Nc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I03 compound treatment 0.0091 0.00906 1.23 0.009 0.009 1.31 1.7971 0.9994 3081734 TimTec1_000179 COC(=O)CCC(=O)Nc1nccs1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I04 compound treatment 0.0051 0.00507 0.69 0.005 0.00501 0.73 1.0029 0.9995 1175548 TimTec1_000180 CC(=O)Nc1nc(cc(c1C#N)c2ccccc2)C3CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I05 compound treatment 0.0051 0.00506 0.68 0.007 0.007 1.02 1.2075 0.981 1060191 TimTec1_000181 S=C1N(CN2CCCCC2)CCN1CN3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I06 compound treatment 0.0031 0.00307 0.42 0.004 0.004 0.58 0.7071 0.986 3209869 TimTec1_000182 CC[N+](C)(CC)Cc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I07 compound treatment 0.0051 0.00506 0.68 0.007 0.007 1.02 1.2075 0.981 3209870 TimTec1_000183 Cc1cc(NN)nc(SCC(=O)NN)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I08 compound treatment -0.0029 -0.00294 -0.4 -0.001 -9.95E-4 -0.15 -0.3843 -0.9068 1289525 TimTec1_000184 C[N+]1(CC(O)C[N+]2(C)CCCCC2)CCCCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I09 compound treatment -0.0289 -0.0289 -3.91 -0.017 -0.017 -2.48 -4.5229 -0.976 1505713 TimTec1_000185 C1=C(N=C2C=Cc3nonc3C12)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I10 compound treatment 0.0051 0.00507 0.69 0.004 0.00401 0.59 0.8996 0.9969 1080215 TimTec1_000186 OP(=O)(Nc1ccccc1)Nc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I11 compound treatment 0.0071 0.00707 0.96 0.007 0.00701 1.02 1.401 0.9994 3209871 TimTec1_000187 Cc1c(Br)c(nn1CC(=O)N)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I12 compound treatment 0.0071 0.00706 0.96 0.008 0.008 1.17 1.5023 0.995 1668354 TimTec1_000188 O=C(N1CCCCC1)c2ccccc2C(=O)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I13 compound treatment -0.0039 -0.00394 -0.53 -0.004 -0.004 -0.58 -0.7905 -0.999 1230919 TimTec1_000189 CN(C)CCNc1nc(no1)c2noc(NCCN(C)C)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I14 compound treatment 0.0021 0.0021 0.28 0.002 0.00201 0.29 0.4086 0.9999 1641088 TimTec1_000190 C[N+]1(CC(O)CN2CCCC2=O)CCCCCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I15 compound treatment -0.0239 -0.0239 -3.24 -0.021 -0.021 -3.07 -4.4575 -0.9996 1479834 TimTec1_000191 CC1(C)CC(CC(C)(C)N1)NC(=O)N2c3ccccc3CCc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I16 compound treatment 0.0031 0.00306 0.41 0.006 0.00601 0.88 0.9138 0.9412 3209872 TimTec1_000192 CCOC(=O)C1(C#N)C(C#N)(C(=O)OCC)C1(C#N)C(=O)OCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I17 compound treatment 0.0507 0.0507 6.86 0.021 0.021 3.07 7.0229 0.9341 1350657 TimTec1_000193 COc1ccc2NC(C)(C)c3ssc(=S)c3-c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I18 compound treatment 0.0121 0.0121 1.64 0.01 0.01 1.46 2.1914 0.9984 1439817 TimTec1_000194 CC(=O)Oc1ccc2occ(C(=O)c3cc4ccccc4o3)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I19 compound treatment 0.0191 0.0191 2.59 0.014 0.014 2.05 3.2747 0.9933 1619809 TimTec1_000195 Nc1nc(cc(c1C#N)c2ccccc2Cl)C3CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I20 compound treatment -0.0839 -0.0839 -11.36 -0.084 -0.084 -12.27 -16.7099 -0.9993 1402303 TimTec1_000196 CN(C)CCC(=O)c1coc2ccc(OC(=O)C)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I21 compound treatment -0.0169 -0.0169 -2.29 -0.016 -0.016 -2.34 -3.2709 -0.9999 3209873 TimTec1_000197 C/C(=N\n1nnnc1Nc2ccccc2)/c3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I22 compound treatment 0.0031 0.00306 0.41 0.004 0.004 0.58 0.7061 0.9858 1447918 TimTec1_000198 COC(=O)CCC(=O)c1cc2cc(Br)ccc2o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I23 mock treatment 0.0011 0.00106 0.14 0.003 0.003 0.44 0.4114 0.8919 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 I24 positive control -0.0889 -0.0889 -12.04 -0.091 -0.091 -13.3 -17.9118 -0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J01 compound treatment 0.0071 0.00706 0.96 0.007 0.00698 1.02 1.3969 0.9995 1078582 TimTec1_000199 NC(=O)c1ccc2ccccc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J02 compound treatment 0.0041 0.00406 0.55 0.011 0.011 1.61 1.5251 0.8979 1032512 TimTec1_000200 O=C1N(CNc2ccccc2)C(=O)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J03 compound treatment 0.0111 0.0111 1.5 0.007 0.00703 1.03 1.7888 0.9828 1725358 TimTec1_000201 Cc1ccc(cc1)S(=O)(=O)CCN2CCN(CC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J04 compound treatment -0.0049 -0.0049 -0.66 0.0 -5.42E-20 0.0 -0.4691 -0.7071 1122981 TimTec1_000202 O=C1NC(=O)c2cc(ccc12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J05 compound treatment 0.0051 0.0051 0.69 0.006 0.006 0.88 1.108 0.993 1020688 TimTec1_000203 Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J06 compound treatment 0.0081 0.0081 1.1 0.02 0.02 2.92 2.8416 0.9104 1386865 TimTec1_000204 COC(=O)c1ccc(NC(=O)COc2cccc3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J07 compound treatment 0.0211 0.0211 2.86 0.02 0.02 2.92 4.0861 0.9999 1498066 TimTec1_000205 CC(=O)Nc1c(oc2ccccc12)C(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J08 compound treatment -0.0029 -0.0029 -0.39 -0.003 -0.003 -0.44 -0.5876 -0.9985 1326858 TimTec1_000206 CN1CCc2c(C1)c(nc3[nH]nc(N)c23)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J09 compound treatment -0.0539 -0.0539 -7.3 -0.04 -0.04 -5.84 -9.2923 -0.9939 1734489 TimTec1_000207 Cn1c(CSCc2ccccc2)c(C#N)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J10 compound treatment -0.0089 -0.00894 -1.21 -0.011 -0.011 -1.61 -1.9923 -0.9902 3209874 TimTec1_000208 O/N=C\1/C2CN3CC1(Cc4ccccc4)CN(C2)CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J11 compound treatment 0.0081 0.0081 1.1 0.008 0.008 1.17 1.6018 0.9995 3081797 TimTec1_000209 S(c1ccccn1)c2ncnc3c4ccccc4oc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J12 compound treatment 0.0071 0.0071 0.96 0.009 0.009 1.31 1.6094 0.9881 3209875 TimTec1_000210 CCOC(=O)[C@@]1(C#N)[C@H]([C@@H](N2C=C(C=C[C@H]21)C(=O)N)C(=O)N)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J13 compound treatment 0.0151 0.0151 2.04 0.016 0.016 2.34 3.0985 0.9978 3081799 TimTec1_000211 C(Sc1ncnc2c3ccccc3oc12)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J14 compound treatment 0.0807 0.0807 10.92 0.0719 0.0719 10.51 15.1534 0.9998 3081800 TimTec1_000212 FC(F)(F)c1[nH]n(c2nc3ccccc3s2)c(=O)c1/C=N/Cc4cccnc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J15 compound treatment 0.0111 0.0111 1.5 0.007 0.007 1.02 1.7857 0.9824 1498770 TimTec1_000213 COc1cc(OC)cc(c1)C(=O)N2CCc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J16 compound treatment 0.0071 0.00707 0.96 0.005 0.00501 0.73 1.1943 0.9912 1358111 TimTec1_000214 Oc1ccccc1OCC(=O)N2CCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J17 compound treatment 0.0111 0.0111 1.5 0.009 0.009 1.31 1.9923 0.9978 1091978 TimTec1_000215 CCOC(=O)CN=C(c1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J18 compound treatment -0.0179 -0.0179 -2.42 -0.019 -0.019 -2.78 -3.6765 -0.9977 1917358 TimTec1_000216 CN1CCN(CC(O)COCCC2(CC3CC4CC(C3)C2)C4)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J19 compound treatment 0.0121 0.0121 1.64 0.007 0.007 1.02 1.8814 0.9743 1066363 TimTec1_000217 COc1ccc2NC(C)(C)C=C(C)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J20 compound treatment 0.013 0.013 1.76 0.013 0.013 1.9 2.5875 0.9993 1921867 TimTec1_000218 On1c(nc-2c1CCc3c2no[n+]3[O-])c4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J21 compound treatment -0.0816 -0.0816 -11.05 -0.0829 -0.0829 -12.11 -16.3761 -0.9989 3081805 TimTec1_000219 Nc1c(no[n+]1[O-])C(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J22 compound treatment 0.0101 0.0101 1.37 0.007 0.00703 1.03 1.6931 0.9901 1879059 TimTec1_000220 CNC(=O)N(Cc1cccnc1)Cc2ccccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J23 mock treatment 0.0011 0.00106 0.14 0.002 0.002 0.29 0.308 0.9463 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 J24 positive control -0.0879 -0.0879 -11.9 -0.089 -0.089 -13.0 -17.6094 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K01 compound treatment 0.0091 0.00906 1.23 0.006 0.006 0.88 1.4871 0.9865 1259801 TimTec1_000221 CS(=O)(=O)c1ccc2nc(NC(=O)C3CCCO3)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K02 compound treatment -0.0149 -0.0149 -2.02 -0.01 -0.01 -1.46 -2.4595 -0.9875 1151146 TimTec1_000222 Nc1c(C#N)c(c2ccccc2)c3CCCCc3c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K03 compound treatment 0.0041 0.0041 0.55 0.005 0.005 0.73 0.909 0.9908 1392387 TimTec1_000223 Brc1ccc(o1)C(=O)Nc2ccc3OCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K04 compound treatment 0.0061 0.00606 0.82 0.009 0.009 1.31 1.5099 0.9742 1275980 TimTec1_000224 Clc1ccc(OCC(=O)NCC=C)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K05 compound treatment 0.0211 0.0211 2.86 0.013 0.013 1.9 3.3629 0.9804 1285366 TimTec1_000225 Cc1cccc(CN2CCN(Cc3cccc(C)c3O)CC2)c1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K06 compound treatment 0.0101 0.0101 1.37 0.009 0.009 1.31 1.8966 0.9998 3081809 TimTec1_000226 Cc1cc(C)nc(SCC(=O)NN)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K07 compound treatment 0.0071 0.00707 0.96 0.011 0.011 1.61 1.8132 0.9693 1584109 TimTec1_000227 NNC(=O)C1CC2CC1CC2C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K08 compound treatment -0.0229 -0.0229 -3.1 -0.025 -0.025 -3.65 -4.7751 -0.9967 1914424 TimTec1_000228 C(=N/C(\N=C\c1ccccc1)c2ccccc2)\c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K09 compound treatment 0.0151 0.0151 2.04 0.018 0.018 2.63 3.3051 0.9922 3081861 TimTec1_000229 COC(=O)c1ccc(NC(=S)NC(=O)N2CCOCC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K10 compound treatment 0.0091 0.00907 1.23 0.01 0.01 1.46 1.9013 0.9963 3209999 TimTec1_000230 CC(=O)OC1COC(NC(=S)Oc2ccccc2)C(OC(=O)C)C1OC(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K11 compound treatment 0.0091 0.00907 1.23 0.011 0.011 1.61 2.0047 0.9912 3081863 TimTec1_000231 CCOC(=O)Cn1nc(cc1C)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K12 compound treatment -0.0299 -0.0299 -4.05 -0.022 -0.022 -3.21 -5.1352 -0.9935 3210000 TimTec1_000232 COc1ccc(/C=C/C(=O)OC2CCCCC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K13 compound treatment -0.07 -0.07 -9.48 -0.055 -0.055 -8.04 -12.3832 -0.9966 3081865 TimTec1_000233 c1ccc(cc1)c2cnc3nonc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K14 compound treatment 0.0121 0.0121 1.64 0.011 0.011 1.61 2.2947 1.0 1474168 TimTec1_000234 COc1ccc(CCN(C)C(=S)NN)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K15 compound treatment 0.0021 0.0021 0.28 0.0 -5.42E-20 0.0 0.201 0.7071 1445690 TimTec1_000235 OC(=O)c1cc2cccc(c2cc1O)S(=O)(=O)N3CCCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K16 compound treatment -0.0149 -0.0149 -2.02 -0.026 -0.026 -3.8 -4.1126 -0.9561 1033126 TimTec1_000236 Cc1ccc(cc1)S(=O)(=O)Nc2cccc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K17 compound treatment 0.0071 0.0071 0.96 -0.007 -0.007 -1.02 -0.0436 -0.0311 1183681 TimTec1_000237 COc1cc(NC(=O)Cc2ccc(F)cc2)cc(c1)S(=O)(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K18 compound treatment -0.0079 -0.00793 -1.07 -0.008 -0.00798 -1.17 -1.5836 -0.9992 1604299 TimTec1_000238 COc1cc2c(NC(=O)C)c(CN(C)C)oc2c(Cl)c1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K19 compound treatment -0.0199 -0.0199 -2.69 -0.019 -0.019 -2.78 -3.868 -0.9999 3210001 TimTec1_000239 NS(=O)(=O)c1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K20 compound treatment -0.0249 -0.0249 -3.37 0.001 0.001 0.15 -2.2803 -0.6758 3081870 TimTec1_000240 CCOC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K21 compound treatment -0.0189 -0.0189 -2.56 -0.017 -0.017 -2.48 -3.5656 -0.9999 3210002 TimTec1_000241 S=c1n(CN(Cc2ccccc2)Cc3ccccc3)nnn1c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K22 compound treatment -0.0769 -0.0769 -10.41 -0.078 -0.078 -11.4 -15.42 -0.999 1023688 TimTec1_000242 CN(C)CCC(=O)c1ccco1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K23 mock treatment 1.0E-4 6.24E-5 0.01 0.002 0.002 0.29 0.2126 0.7273 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 K24 positive control -0.0889 -0.0889 -12.04 -0.088 -0.088 -12.86 -17.6018 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L01 compound treatment 0.0031 0.00306 0.41 0.006 0.006 0.88 0.9128 0.9414 1264988 TimTec1_000243 COc1cc(N)c(Cl)cc1C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L02 compound treatment 0.0071 0.00706 0.96 0.008 0.008 1.17 1.5023 0.995 1706058 TimTec1_000244 CC(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccccc3C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L03 compound treatment 0.0071 0.0071 0.96 0.008 0.008 1.17 1.5061 0.9953 1357677 TimTec1_000245 CNC(=O)c1cnc2cc(Cl)ccc2c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L04 compound treatment 0.0031 0.00309 0.42 0.004 0.004 0.58 0.709 0.9865 1569209 TimTec1_000246 O=S(=O)(NC1c2ccccc2Oc3ccccc13)c4ccc5ccccc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L05 compound treatment 0.0111 0.0111 1.5 0.014 0.014 2.05 2.5089 0.9885 1015215 TimTec1_000247 COc1ccc(NC(=O)CC(=O)Nc2ccc(OC)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L06 compound treatment 0.0031 0.00306 0.41 0.002 0.002 0.29 0.4995 0.9854 1490465 TimTec1_000248 COc1ccc(SCC(=O)Nc2ccccn2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L07 compound treatment 0.0041 0.00406 0.55 0.004 0.004 0.58 0.8019 0.9995 1204062 TimTec1_000249 CSc1c(CC(=O)NN)n(C)c2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L08 compound treatment 0.0061 0.0061 0.83 0.001 0.001 0.15 0.6872 0.8195 1235682 TimTec1_000250 CCc1nc2[nH]nc(N)c2c3CC(C)(C)OCc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L09 compound treatment 0.011 0.011 1.49 0.006 0.006 0.88 1.6728 0.9681 3081877 TimTec1_000251 O=C(/C=C/N1CCOCC1)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L10 compound treatment -0.0379 -0.0379 -5.13 -0.0339 -0.0339 -4.95 -7.1305 -0.9998 3210003 TimTec1_000252 C[n+]1ccc(/C=C/c2cccs2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L11 compound treatment -0.0469 -0.0469 -6.35 -0.043 -0.043 -6.28 -8.9322 -1.0 1338690 TimTec1_000253 CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(C)cc3)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L12 compound treatment -0.0229 -0.0229 -3.1 -0.022 -0.022 -3.21 -4.4651 -0.9998 1654307 TimTec1_000254 CC1(C)Cc2c(C#N)c3nc(cnn3c2CO1)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L13 compound treatment 0.0041 0.00409 0.55 0.003 0.003 0.44 0.7014 0.9933 1245793 TimTec1_000255 CCc1oc2ccccc2c1C(=O)c3ccc(OC(=O)C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L14 compound treatment 0.0041 0.0041 0.55 0.003 0.003 0.44 0.7024 0.9932 3081942 TimTec1_000256 CN(C)S(=O)(=O)c1ccc(N/C=C\2/C(=C(C#N)C(=O)N(C)C2=O)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L15 compound treatment -0.0399 -0.0399 -5.4 -0.0479 -0.0479 -7.0 -8.7683 -0.9918 1570064 TimTec1_000257 Cc1ccc2nc(Nc3ccccc3)cc(C)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L16 compound treatment -0.0199 -0.0199 -2.69 -0.019 -0.019 -2.78 -3.868 -0.9999 1509985 TimTec1_000258 C=CCC1CCCCC1NC2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L17 compound treatment 0.0151 0.0151 2.04 0.012 0.012 1.75 2.6852 0.9971 1455868 TimTec1_000259 COc1cccc(NC(=O)c2ccc(OC(=S)N3CCC(C)CC3)cc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L18 compound treatment -0.0059 -0.0059 -0.8 -0.022 -0.022 -3.21 -2.8378 -0.8568 3210004 TimTec1_000260 Fc1ccc(/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L19 compound treatment 0.0341 0.0341 4.62 0.023 0.023 3.36 5.6404 0.9878 1369950 TimTec1_000261 CCOc1ccc2N(C)C(C)(C)c3ssc(=S)c3-c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L20 compound treatment -0.0059 -0.00594 -0.8 -0.006 -0.006 -0.88 -1.1886 -0.9991 3210005 TimTec1_000262 NC(=O)[C@H]1[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]3N1C=Cc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L21 compound treatment 0.0301 0.0301 4.07 0.029 0.029 4.24 5.8774 0.9998 1298997 TimTec1_000263 CCOC(=O)c1c(CNc2cccc(c2)C(=O)N)n(C)c3cc(Br)c(OC(=O)C)cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L22 compound treatment 0.0071 0.00707 0.96 0.006 0.006 0.88 1.2966 0.999 1677367 TimTec1_000264 O=C(Nc1c(cnn1c2ccccc2)C(=O)N3CCCCC3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L23 mock treatment -0.0019 -0.00194 -0.26 0.0 -5.42E-20 0.0 -0.1858 -0.7071 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 L24 positive control -0.0879 -0.0879 -11.9 -0.089 -0.089 -13.0 -17.6094 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M01 compound treatment 0.0061 0.00606 0.82 0.008 0.008 1.17 1.4066 0.985 1321921 TimTec1_000265 OC1(N(C(=O)Nc2ccccc21)c3ccccc3)C(=O)NCC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M02 compound treatment -0.0149 -0.0149 -2.02 -0.017 -0.017 -2.48 -3.1827 -0.9947 3081949 TimTec1_000266 CCC1(C)C/C(=C\C)/C(=C(N)C1(C#N)C#N)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M03 compound treatment 0.0051 0.00509 0.69 0.008 0.008 1.17 1.3137 0.9682 1666559 TimTec1_000267 COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccco3)cc2)ncn1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M04 compound treatment -0.0029 -0.00294 -0.4 0.002 0.00198 0.29 -0.0769 -0.1563 1006470 TimTec1_000268 C[N+](C)(Cc1ccccc1)Cc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M05 compound treatment 0.0081 0.00806 1.09 0.009 0.00898 1.31 1.6993 0.9958 3210006 TimTec1_000269 O=S(N1CCOCC1)c2nc3ccccc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M06 compound treatment 0.0051 0.0051 0.69 0.013 0.013 1.9 1.8313 0.9061 3081952 TimTec1_000270 S=C(Nc1ccccc1)N=S(c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M07 compound treatment 0.0071 0.00706 0.96 0.009 0.009 1.31 1.6056 0.9877 1489996 TimTec1_000271 COC1OC2COC(OC2CC1O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M08 compound treatment -0.0069 -0.00693 -0.94 -0.006 -0.006 -0.88 -1.2833 -0.9994 3210007 TimTec1_000272 O=C(c1ccccc1)c2cc[n+](Cc3ccccn3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M09 compound treatment 0.0131 0.0131 1.77 0.013 0.013 1.9 2.5971 0.9994 3210008 TimTec1_000273 Cc1ccc(/C=C/C(=O)NC(=S)N2CCN(CC2)c3ccc(F)cc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M10 compound treatment 0.0071 0.00706 0.96 0.007 0.00701 1.02 1.4 0.9994 1433383 TimTec1_000274 CCCOC(=S)NC1OCC(O)C(O)C1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M11 compound treatment -0.0189 -0.0189 -2.56 -0.02 -0.02 -2.92 -3.8756 -0.9978 1720341 TimTec1_000275 O=C(Nc1ccc(cc1)c2ccccc2)C3CC3c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M12 compound treatment 0.0021 0.0021 0.28 0.0 -5.42E-20 0.0 0.201 0.7071 3081955 TimTec1_000276 COc1ccc(/C=C/C(=O)NC(C)(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M13 compound treatment 0.0071 0.00707 0.96 0.007 0.007 1.02 1.3999 0.9994 1475730 TimTec1_000277 CCOC(=O)c1nonc1N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M14 compound treatment -0.01 -0.01 -1.35 -0.006 -0.006 -0.88 -1.5772 -0.9779 3082017 TimTec1_000278 Clc1ccc(cc1)C2=NN=C(SC2)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M15 compound treatment -0.0209 -0.0209 -2.83 -0.021 -0.021 -3.07 -4.1703 -0.9992 1344248 TimTec1_000279 CCN(CC)CCC(O)(C1CCCCC1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M16 compound treatment 0.0051 0.00506 0.68 0.005 0.005 0.73 1.0009 0.9995 1532600 TimTec1_000280 Cc1nc2ccccc2cc1C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M17 compound treatment 0.0051 0.0051 0.69 0.007 0.007 1.02 1.2114 0.9817 3210120 TimTec1_000281 COc1ccc(cc1)c2cc(n3nc(cc3n2)C(=O)NCCN4CCOCC4)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M18 compound treatment 0.0121 0.0121 1.64 0.021 0.021 3.07 3.3279 0.9568 1325986 TimTec1_000282 Cc1ccc(o1)C(=O)c2coc3ccc(O)cc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M19 compound treatment 0.0067 0.0067 0.91 0.0059 0.0059 0.86 1.2509 0.9997 3210121 TimTec1_000283 OCC(CO)(CO)NC=C1C(=O)c2ccccc2C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M20 compound treatment -0.0029 -0.00294 -0.4 -0.001 -0.001 -0.15 -0.3848 -0.9074 1295715 TimTec1_000284 OC(=O)CCCc1cc2cc(Br)ccc2o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M21 compound treatment 0.0031 0.00309 0.42 0.006 0.006 0.88 0.9156 0.9427 3210122 TimTec1_000285 Brc1ccc(/N=C(\c2ccccc2)/c3ccncc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M22 compound treatment -0.0149 -0.0149 -2.02 -0.013 -0.013 -1.9 -2.7695 -0.9995 1536799 TimTec1_000286 Clc1cccc(NC(=O)NCCN2CCCCC2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M23 mock treatment 0.0021 0.00206 0.28 0.002 0.002 0.29 0.4038 0.9997 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 M24 positive control -0.0889 -0.0889 -12.04 -0.089 -0.089 -13.0 -17.7052 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N01 compound treatment -0.0089 -0.00894 -1.21 -0.003 -0.003 -0.44 -1.1658 -0.9056 1530149 TimTec1_000287 CCCCN1CCC(CC1)(Nc2ccccc2)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N02 compound treatment 0.0041 0.00406 0.55 0.006 0.006 0.88 1.0085 0.9747 1146434 TimTec1_000288 O=C(COC(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N03 compound treatment -0.0019 -0.00194 -0.26 -0.001 -0.001 -0.15 -0.2891 -0.9617 1353615 TimTec1_000289 CCOC(=O)c1c(CN(CC)CC)oc2ccc(OC)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N04 compound treatment 0.0131 0.0131 1.77 0.01 0.01 1.46 2.2871 0.9954 1022729 TimTec1_000290 O=C1N(C2c3ccccc3Oc4ccccc24)C(=O)c5ccccc15 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N05 compound treatment -0.0129 -0.0129 -1.75 -0.009 -0.009 -1.31 -2.1648 -0.9902 3082023 TimTec1_000291 O=C1N(/N=C/c2ccccc2)C(=O)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N06 compound treatment 0.0051 0.00506 0.68 0.002 0.002 0.29 0.6909 0.9279 3210123 TimTec1_000292 O=C(CSc1ccccn1)Nc2ccccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N07 compound treatment 0.0031 0.00306 0.41 0.005 0.005 0.73 0.8094 0.9639 3082025 TimTec1_000293 Cc1cc(n[nH]1)c2cc(C)[nH]n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N08 compound treatment 0.0011 0.00107 0.14 0.004 0.004 0.58 0.5156 0.8564 1617345 TimTec1_000294 CN1CCc2c(C1)c(NCCO)nc3[nH]nc(N)c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N09 compound treatment -9.0E-4 -9.01E-4 -0.12 0.001 0.00101 0.15 0.0181 0.0948 1226159 TimTec1_000295 C(Cc1ccncc1)Nc2ccc(OCc3ccccc3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N10 compound treatment -0.0159 -0.0159 -2.15 -0.016 -0.016 -2.34 -3.1751 -0.9992 3210124 TimTec1_000296 COc1ccc2c(C)nc(N/C(=N/C(=O)C)/N)nc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N11 compound treatment 0.0041 0.00406 0.55 0.003 0.00301 0.44 0.6996 0.9939 1294429 TimTec1_000297 CC(=O)Nc1c(oc2ccc(Br)cc12)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N12 compound treatment 0.0061 0.0061 0.83 0.003 0.003 0.44 0.8938 0.9561 3210125 TimTec1_000298 CC1(C)Cc2c(C#N)c(=S)[nH]c(N3CCOCC3)c2CS1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N13 compound treatment -0.0319 -0.0319 -4.32 -0.029 -0.029 -4.24 -6.0499 -1.0 1155921 TimTec1_000299 N#CC(CCN1CCN(CC1)c2ccccc2)(c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N14 compound treatment 0.0061 0.00607 0.82 0.003 0.00301 0.44 0.892 0.9571 1441186 TimTec1_000300 C1CCC(CC1)c2nnc(o2)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N15 compound treatment 0.0031 0.00306 0.41 0.009 0.009 1.31 1.2227 0.8869 3210126 TimTec1_000301 CCC(C)C1=NN(C(=O)c2ccccc2)C(O)(C1)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N16 compound treatment 0.0011 0.0011 0.15 -0.004 -0.004 -0.58 -0.308 -0.5107 3082032 TimTec1_000302 Cc1ccc(cc1)c2ccc(OC(=O)c3ccccc3F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N17 compound treatment -0.0079 -0.0079 -1.07 -0.014 -0.014 -2.05 -2.2027 -0.9543 1424431 TimTec1_000303 CC1=CC(C)(C)N(Cc2ccccc2)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N18 compound treatment 0.0031 0.0031 0.42 0.0 -5.42E-20 0.0 0.2967 0.7071 3081117 TimTec1_000304 Fc1ccc(/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N19 compound treatment 0.0191 0.0191 2.59 0.019 0.019 2.78 3.7913 0.9994 3210127 TimTec1_000305 CC(C)C(=O)N1c2ccc(C)cc2-c3c(ssc3=S)C1(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N20 compound treatment 0.01 0.01 1.35 0.011 0.011 1.61 2.0937 0.9964 3081119 TimTec1_000306 CCOc1cc(/C=C/2\SCOC2=O)ccc1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N21 compound treatment 0.0231 0.0231 3.13 0.007 0.007 1.02 2.9344 0.8919 1693566 TimTec1_000307 CCOC(=O)c1c(C)n(C)c2ccc(O)c(c12)S(=O)(=O)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N22 compound treatment 0.0061 0.00606 0.82 0.006 0.00598 0.87 1.1979 0.9995 1465551 TimTec1_000308 Fc1ccc(CC(=O)NC2CCCCC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N23 mock treatment 0.0021 0.00206 0.28 0.0 -5.42E-20 0.0 0.1971 0.7071 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 N24 positive control -0.0899 -0.0899 -12.17 -0.09 -0.09 -13.15 -17.9042 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O01 compound treatment -9.0E-4 -9.01E-4 -0.12 0.0 -5.42E-20 0.0 -0.0862 -0.7071 1586093 TimTec1_000309 OC1(N(C(=O)Nc2ccccc21)c3ccccc3)C(=O)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O02 compound treatment -0.0169 -0.0169 -2.29 -0.014 -0.014 -2.05 -3.0642 -0.9984 1502323 TimTec1_000310 Nc1nc2CCCc2c(c1C#N)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O03 compound treatment 0.0031 0.0031 0.42 -0.016 -0.016 -2.34 -1.3564 -0.5711 3210128 TimTec1_000311 NC(=N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O04 compound treatment -0.0159 -0.0159 -2.15 -0.015 -0.015 -2.19 -3.0718 -1.0 1176923 TimTec1_000312 C[N+](C)(CCC#N)Cc1cccc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O05 compound treatment 0.0111 0.0111 1.5 0.006 0.006 0.88 1.6824 0.9671 3081123 TimTec1_000313 S=C(SN1CCOCC1)N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O06 compound treatment 0.0031 0.00306 0.41 0.002 0.00201 0.29 0.5005 0.9858 1002693 TimTec1_000314 COC1OC2COC(OC2C(O)C1O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O07 compound treatment 1.0E-4 5.94E-5 0.01 0.003 0.00301 0.44 0.3167 0.7199 1507393 TimTec1_000315 CCCOC(=S)NC1OCC(OC(=O)C)C(OC(=O)C)C1OC(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O08 compound treatment -0.0079 -0.00794 -1.07 -0.009 -0.00899 -1.31 -1.6889 -0.995 3081125 TimTec1_000316 C(c1ccccc1)c2ccc[n+](Cc3ccccn3)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O09 compound treatment 0.0021 0.00206 0.28 0.004 0.00401 0.59 0.6114 0.9423 3210129 TimTec1_000317 Cc1cc(C)n(n1)C(=O)COc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O10 compound treatment 0.0061 0.00607 0.82 0.003 0.00303 0.44 0.894 0.9579 1676440 TimTec1_000318 CC12CCC3C(CC=C4CC(CCC34C)OC5CCCCO5)C2CCC1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O11 compound treatment 0.0031 0.00306 0.41 0.001 0.00101 0.15 0.3972 0.9034 1921096 TimTec1_000319 O=C1NC(=O)C2(COC(OC2)c3ccccc3)S1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O12 compound treatment -9.0E-4 -9.01E-4 -0.12 0.001 0.001 0.15 0.0171 0.0899 3081128 TimTec1_000320 COc1ccc(/C=C/C(=O)NCc2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O13 compound treatment 0.0011 0.00106 0.14 0.003 0.003 0.44 0.4114 0.8919 3081129 TimTec1_000321 COc1nonc1NC(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O14 compound treatment -0.0159 -0.0159 -2.15 -0.016 -0.016 -2.34 -3.1751 -0.9992 1215803 TimTec1_000322 CN(C)CCSc1nc2ccccc2c(=O)n1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O15 compound treatment 0.0071 0.00706 0.96 0.002 0.002 0.29 0.8824 0.883 1134169 TimTec1_000323 COc1ccc(c2nc3nnc(C)n3[nH]2)c(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O16 compound treatment -0.0159 -0.0159 -2.15 -0.011 -0.011 -1.61 -2.6586 -0.9896 1165035 TimTec1_000324 CCOC(=O)c1c(CN2CCCCC2)n(c3ccccc3)c4ccc(OC(=O)C)cc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O17 compound treatment -0.018 -0.018 -2.44 -0.023 -0.023 -3.36 -4.0994 -0.9875 3210130 TimTec1_000325 CC(=O)Nc1ccc(/N=C/c2ccc(cc2)N3CCOCC3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O18 compound treatment 0.0011 0.00106 0.14 -0.002 -0.00201 -0.29 -0.1062 -0.3251 1656585 TimTec1_000326 OC(=O)C(Cc1ccsc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O19 compound treatment 1.0E-4 5.94E-5 0.01 0.002 0.002 0.29 0.2123 0.7263 3081133 TimTec1_000327 CC1(C)CC(=O)C(=CNC(CO)(CO)CO)C(=O)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O20 compound treatment -0.0169 -0.0169 -2.29 -0.016 -0.016 -2.34 -3.2709 -0.9999 3210131 TimTec1_000328 CCOC(=O)c1c(CNC(C)C)oc2ccc(OC)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O21 compound treatment -0.0279 -0.0279 -3.78 -0.008 -0.008 -1.17 -3.4973 -0.8845 3210132 TimTec1_000329 Cc1ccc(C)c(c1)[C@H]2[C@@H](N3C(C=Cc4ccccc34)C2(C#N)C#N)C(=O)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O22 compound treatment 0.0061 0.0061 0.83 -0.003 -0.003 -0.44 0.2739 0.293 1145302 TimTec1_000330 CCOC(=O)c1c(C)n(C2CCCCC2)c3ccc(O)cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O23 mock treatment -9.0E-4 -9.41E-4 -0.13 -0.002 -0.002 -0.29 -0.2967 -0.9307 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 O24 positive control -0.0899 -0.0899 -12.17 -0.09 -0.09 -13.15 -17.9042 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P01 compound treatment -0.0019 -0.00194 -0.26 0.002 0.002 0.29 0.0209 0.0531 1004729 TimTec1_000331 COC(=O)c1ccccc1C(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P02 compound treatment 0.0121 0.0121 1.64 0.013 0.013 1.9 2.5013 0.9973 3210133 TimTec1_000332 O=C(Oc1cc(OC(=O)c2ccco2)cc(OC(=O)c3ccco3)c1)c4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P03 compound treatment -0.0039 -0.00394 -0.53 0.002 0.002 0.29 -0.1706 -0.2804 3081813 TimTec1_000333 CCOC(=O)Cc1c(SC)c2ccccc2n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P04 compound treatment -0.0059 -0.00594 -0.8 -0.004 -0.004 -0.58 -0.9819 -0.9877 3081814 TimTec1_000334 CCN(CC)CCOc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P05 compound treatment -0.0079 -0.00794 -1.07 -0.003 -0.003 -0.44 -1.0701 -0.9218 3210134 TimTec1_000335 O=C(Cc1ccccc1)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P06 compound treatment 0.0031 0.00306 0.41 0.002 0.002 0.29 0.4995 0.9854 1158366 TimTec1_000336 O=C(Nc1ccccc1)C(=S)N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P07 compound treatment 0.0111 0.0111 1.5 0.014 0.014 2.05 2.5089 0.9885 1365315 TimTec1_000337 CCOC(=O)c1c(COC(=O)C)n(C)c2cc(Br)c(OC)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P08 compound treatment 0.0191 0.0191 2.59 0.018 0.018 2.63 3.688 1.0 1268733 TimTec1_000338 Nc1c(N2CCN(CC2)c3ccccc3)c4ccccc4oc1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P09 compound treatment 0.0031 0.00306 0.41 0.001 0.00101 0.15 0.3972 0.9034 1047274 TimTec1_000339 CC(=O)Nc1ccc(OCc2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P10 compound treatment 0.0221 0.0221 2.99 0.022 0.022 3.21 4.3884 0.9994 1459196 TimTec1_000340 CCSc1nnc-2c(OC3(Nc4ccccc42)C(=O)Nc5ccc(Br)cc53)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P11 compound treatment -0.0149 -0.0149 -2.02 -0.016 -0.016 -2.34 -3.0794 -0.9973 1347458 TimTec1_000341 CCOC(=O)c1oc2ccccc2c1NC(=O)CCN3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P12 compound treatment -9.0E-4 -9.01E-4 -0.12 -0.001 -0.001 -0.15 -0.1895 -0.9959 1693186 TimTec1_000342 Cc1nn2c(=O)c3CCCc3[nH]c2c1c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P13 compound treatment 1.0E-4 9.94E-5 0.01 -0.004 -0.004 -0.58 -0.4037 -0.6906 1228757 TimTec1_000343 CC1(C)CC(=O)c2c(c([nH]c2C1)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P14 compound treatment -0.0139 -0.0139 -1.88 -0.015 -0.015 -2.19 -2.8804 -0.9971 3081883 TimTec1_000344 NCCCc1nc2cc3sc(CCCN)nc3cc2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P15 compound treatment -9.0E-4 -9.41E-4 -0.13 0.002 0.002 0.29 0.1166 0.3658 1650512 TimTec1_000345 CC1=NN(C(=O)Cc2ccccc2)C(O)(C1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P16 compound treatment 0.0141 0.0141 1.91 0.009 0.009 1.31 2.2795 0.9835 3081885 TimTec1_000346 N#Cc1ccc(C#N)c(c1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P17 compound treatment 1.0E-4 5.94E-5 0.01 -0.005 -0.00499 -0.73 -0.5099 -0.6993 3081886 TimTec1_000347 Cc1ccc(cc1)C2=C/C(=C/3\OC(=O)c4ccccc34)/C(=O)O2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P18 compound treatment -0.0259 -0.0259 -3.51 -0.025 -0.025 -3.65 -5.0622 -0.9998 3210253 TimTec1_000348 COC(=O)NC(Nc1ccccc1C(F)(F)F)C(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P19 compound treatment -0.0189 -0.0189 -2.56 -0.021 -0.021 -3.07 -3.9789 -0.9959 1111738 TimTec1_000349 Cc1nc(NC(=N)N)nc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P20 compound treatment 1.0E-4 5.94E-5 0.01 0.003 0.00301 0.44 0.3167 0.7199 1449841 TimTec1_000350 OC(=O)CCN1C(=O)C2C(C3c4ccccc4C2c5ccccc35)C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P21 compound treatment -0.0049 -0.00494 -0.67 -0.003 -0.003 -0.44 -0.7829 -0.979 1530469 TimTec1_000351 O=C(CSc1nc2ccccc2s1)NC3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P22 compound treatment 0.0011 0.0011 0.15 0.001 0.00101 0.15 0.2096 1.0 1494539 TimTec1_000352 CCCN(CCC)C(=O)c1cnn(c1NC(=O)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P23 mock treatment -0.0099 -0.00991 -1.34 -0.005 -0.00499 -0.73 -1.4642 -0.9589 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2063 P24 positive control -0.0909 -0.0909 -12.31 -0.091 -0.091 -13.3 -18.1032 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A01 compound treatment 0.0034 0.00338 0.46 0.0016 0.00162 0.24 0.491 0.953 3081276 TimTec1_000705 CN(C)C(=O)c1cc(Cl)ccc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A02 compound treatment 0.0064 0.00638 0.86 0.0036 0.00362 0.53 0.9848 0.9723 1727664 TimTec1_000706 Cc1cccc(NC(=O)c2cnn(c2NC(=O)c3ccco3)c4ccccc4)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A03 compound treatment 0.0104 0.0104 1.41 0.0056 0.00563 0.82 1.5782 0.9672 1225534 TimTec1_000707 O=C(CC(c1ccccc1)c2ccccc2)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A04 compound treatment 0.0264 0.0264 3.58 0.0146 0.0146 2.13 4.0366 0.9696 3211034 TimTec1_000708 COC(=O)CSc1nc(ccc1C#N)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A05 compound treatment -0.0496 -0.0496 -6.71 -0.0454 -0.0454 -6.63 -9.4375 -1.0 1669652 TimTec1_000709 O=C(CSc1nc2ccccc2o1)OCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A06 compound treatment 0.0064 0.00638 0.86 0.0096 0.00962 1.41 1.6047 0.9726 1013954 TimTec1_000710 COC(=O)c1cccc(c1)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A07 compound treatment 0.0114 0.0114 1.54 0.0056 0.00563 0.82 1.6739 0.9565 1089954 TimTec1_000711 OC(=O)c1ccc(Oc2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A08 compound treatment 0.0084 0.00843 1.14 0.0106 0.0106 1.55 1.9022 0.9887 1005718 TimTec1_000712 OC(=O)CCC(=O)OCc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A09 compound treatment -0.0107 -0.0107 -1.45 -0.0034 -0.0034 -0.5 -1.3745 -0.8983 1474924 TimTec1_000713 CN(C)Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A10 compound treatment 0.0524 0.0524 7.09 0.0496 0.0496 7.25 10.1415 0.9999 3211035 TimTec1_000714 Oc1cccc(/N=C/c2cc(Br)ccc2O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A11 compound treatment 0.0564 0.0564 7.64 0.0466 0.0466 6.81 10.2144 0.9984 3081282 TimTec1_000715 Cc1ccc(O)c(c1)C2=Nc3ccccc3N=C(C2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A12 compound treatment 0.0184 0.0184 2.49 0.0116 0.0116 1.7 2.9608 0.9824 1433969 TimTec1_000716 Cc1cccc(c1)C(=O)NN(c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A13 compound treatment 0.0074 0.00738 1.0 0.0056 0.00563 0.82 1.2882 0.9954 1483255 TimTec1_000717 CC(=O)Nc1cccc2ncccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A14 compound treatment -0.0076 -0.00762 -1.03 -0.0094 -0.00938 -1.37 -1.6985 -0.9902 1158197 TimTec1_000718 COc1ccc(cc1)C(=O)Nc2ccc(C)c(C)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A15 compound treatment 0.0074 0.00739 1.0 0.0046 0.00462 0.68 1.1848 0.9817 3211036 TimTec1_000719 C/C(=N\n1cnnc1)/CC(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A16 compound treatment -0.0407 -0.0407 -5.51 -0.0384 -0.0384 -5.61 -7.8624 -1.0 1075886 TimTec1_000720 FC(F)(F)c1cccc(NS(=O)(=O)c2ccccc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A17 compound treatment 0.0223 0.0223 3.02 0.0226 0.0226 3.3 4.4706 0.999 1922764 TimTec1_000721 OC(=O)c1cc(/N=C/c2ccccc2O)ccc1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A18 compound treatment -0.0447 -0.0447 -6.05 -0.0454 -0.0454 -6.63 -8.9685 -0.9989 1340286 TimTec1_000722 COc1ccc(cc1)S(=O)(=O)Nc2cc(C)cc(C)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A19 compound treatment 0.0144 0.0144 1.95 0.0326 0.0326 4.76 4.7475 0.9223 1715796 TimTec1_000723 CCOC(=O)c1c(CSc2nc(C)ccc2C#N)oc3ccc(OC(=O)C)cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A20 compound treatment 0.0504 0.0504 6.82 0.0476 0.0476 6.96 9.7434 1.0 3211037 TimTec1_000724 COC(=O)C1=C(N)C(=c2s/c(=C/c3ccccc3)/c(=O)n2C1c4ccccc4)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A21 compound treatment 0.0114 0.0114 1.54 0.0136 0.0136 1.99 2.4974 0.9922 3081301 TimTec1_000725 NC1=C(C#N)[C@@H]([C@H](S1)C(=O)c2ccccc2)c3ccc(Br)c(F)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A22 compound treatment 0.0504 0.0504 6.82 0.0516 0.0516 7.54 10.1567 0.9988 1561863 TimTec1_000726 O=C(Nc1nc(nc2CCCC(=O)c12)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A23 mock treatment 0.0034 0.00338 0.46 6.0E-4 6.21E-4 0.09 0.3876 0.8311 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 A24 positive control -0.0917 -0.0917 -12.41 -0.0914 -0.0914 -13.35 -18.2201 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B01 compound treatment -0.0087 -0.00869 -1.18 -0.0084 -0.0084 -1.23 -1.6997 -0.9998 3081303 TimTec1_000727 Cc1cccc[n+]1C2[C@H](C(=C(S)N[C@]2(C)O)C#N)c3cccnc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B02 compound treatment 0.0044 0.00438 0.59 0.0046 0.00463 0.68 0.8977 0.9978 3211038 TimTec1_000728 CC1C(CC(C(=O)O)C1(C)C)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B03 compound treatment 0.0024 0.00241 0.33 -0.0044 -0.0044 -0.64 -0.2239 -0.3106 3211039 TimTec1_000729 CC1=COC=C(/C=N/Cc2ccccc2)N1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B04 compound treatment -0.0057 -0.00569 -0.77 -0.0104 -0.0104 -1.52 -1.6191 -0.9504 3081306 TimTec1_000730 O=C(CSC#N)c1cccs1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B05 compound treatment 0.0084 0.00839 1.14 0.0056 0.00563 0.82 1.3848 0.9875 1225786 TimTec1_000731 COc1cccc2c1N(C3CC(C)CCC3C2(C)C)C(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B06 compound treatment 0.0074 0.00741 1.0 0.0086 0.0086 1.26 1.5979 0.9938 1605606 TimTec1_000732 c1ccc(nc1)c2ccc3ccccc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B07 compound treatment 0.0064 0.00638 0.86 0.0036 0.00363 0.53 0.9858 0.9726 1478193 TimTec1_000733 CCC(=O)Nc1ncc2C(=O)CC(C)(C)Cc2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B08 compound treatment 0.0074 0.00738 1.0 0.0066 0.00662 0.97 1.3904 0.9999 3081309 TimTec1_000734 COc1ccc(cc1)/C(=N/O)/C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B09 compound treatment 0.0064 0.00638 0.86 0.0066 0.00662 0.97 1.2947 0.9984 3211040 TimTec1_000735 CCOC(=O)Cc1n[nH]c(CC(=O)OCC)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B10 compound treatment 0.015 0.015 2.03 0.018 0.018 2.63 3.2966 0.9919 3081311 TimTec1_000736 Nc1ccc2nn(nc2c1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B11 compound treatment 0.0064 0.00638 0.86 0.0066 0.00663 0.97 1.2957 0.9984 1090166 TimTec1_000737 CN(C)c1c(C)n(C)n(c2ccccc2)c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B12 compound treatment 0.0034 0.00338 0.46 0.0036 0.00363 0.53 0.6986 0.9973 3081313 TimTec1_000738 CCOc1ccc(cc1)C(=O)N2CCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B13 compound treatment 0.0064 0.00641 0.87 0.0056 0.0056 0.82 1.1922 0.9996 3211041 TimTec1_000739 COc1cccc(/C=N/n2cnnc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B14 compound treatment 0.0024 0.00238 0.32 0.0076 0.00763 1.11 1.0162 0.8756 3211042 TimTec1_000740 C[N+]1(C/C=C\2/COCO2)CCCCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B15 compound treatment 0.0054 0.00538 0.73 0.0046 0.00463 0.68 0.9934 0.9993 1498488 TimTec1_000741 COc1ccc(CC(=O)NC2CCCCC2)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B16 compound treatment 0.002 0.00201 0.27 0.004 0.004 0.58 0.6057 0.9394 3211043 TimTec1_000742 OC(=O)c1cc(/C=N/n2cnnc2)c3OCOCc3c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B17 compound treatment 0.0064 0.00641 0.87 0.0126 0.0126 1.84 1.9154 0.9411 3211044 TimTec1_000743 Cc1nc(cs1)C2C(Oc3c(O)c(O)ccc3C2=O)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B18 compound treatment 0.0273 0.0273 3.7 0.0296 0.0296 4.33 5.6724 0.997 3081317 TimTec1_000744 OC(CN1CC2CC(C1)c3cccc(=O)n3C2)/C=N/n4cnnc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B19 compound treatment -0.0136 -0.0136 -1.84 -0.0024 -0.00238 -0.35 -1.5468 -0.8261 3081354 TimTec1_000745 C(/C=C\c1ccccc1)N2CCN(Cn3nnc4ccccc34)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B20 compound treatment 0.0034 0.00338 0.46 0.0066 0.00663 0.97 1.0086 0.9413 3081321 TimTec1_000746 CC(CN1CC2CC(C1)c3cccc(=O)n3C2)SC(=N)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B21 compound treatment 0.0044 0.00438 0.59 0.0026 0.00263 0.38 0.691 0.978 1281576 TimTec1_000747 CN(C1CCCCC1)S(=O)(=O)c2ccc(NC(=O)C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B22 compound treatment 0.0352 0.0352 4.77 0.019 0.019 2.78 5.3335 0.9669 1293326 TimTec1_000748 CC1(C)CC(=O)C2=C(C1)Nc3ccc4ccccc4c3C2c5cccnc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B23 mock treatment 0.0014 0.00138 0.19 -0.0054 -0.00537 -0.78 -0.4227 -0.5241 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 B24 positive control -0.0896 -0.0896 -12.13 -0.0934 -0.0934 -13.65 -18.2257 -0.9983 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C01 compound treatment 0.0054 0.00538 0.73 0.0046 0.00462 0.68 0.9924 0.9993 3081323 TimTec1_000749 CC1CCN(CC1)C(=O)c2cc(Cl)ccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C02 compound treatment 0.0094 0.00938 1.27 0.0056 0.00562 0.82 1.4786 0.9778 1165155 TimTec1_000750 CCN(CC)C(=O)c1cnn(c1NC(=O)c2ccco2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C03 compound treatment -0.071 -0.071 -9.61 -0.074 -0.074 -10.81 -14.4409 -0.9983 3081325 TimTec1_000751 CCN(CC)c1ccc(/C=N/O)c(O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C04 compound treatment 0.0084 0.00838 1.13 0.0056 0.00562 0.82 1.3829 0.9874 1058529 TimTec1_000752 OC(=O)c1ccccc1N2C(=O)c3ccccc3C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C05 compound treatment 0.0034 0.00339 0.46 6.0E-4 6.31E-4 0.09 0.3896 0.8325 1643767 TimTec1_000753 CSc1nc2ccccc2n1CC(=O)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C06 compound treatment 0.0074 0.00738 1.0 0.0116 0.0116 1.7 1.905 0.9682 1016928 TimTec1_000754 CC(C)CNC(=O)c1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C07 compound treatment -0.0187 -0.0187 -2.53 -0.0104 -0.0104 -1.52 -2.8636 -0.9702 3211045 TimTec1_000755 Cc1ccc(C)n1c2ccc(cc2)C(=O)OCC(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C08 compound treatment 0.0094 0.00938 1.27 0.0126 0.0126 1.84 2.1997 0.9835 1586419 TimTec1_000756 CC1CC2OC(C)(C)OC2C(OC(=O)c3ccccc3)O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C09 compound treatment 0.0034 0.00338 0.46 0.0116 0.0116 1.7 1.5221 0.8669 1233022 TimTec1_000757 CC(C)CCOc1ccccc1C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C10 compound treatment -0.0056 -0.00559 -0.76 0.0016 0.0016 0.23 -0.3698 -0.4668 3081330 TimTec1_000758 Cc1ccc(/N=C/c2cc3ccccc3nc2Cl)cc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C11 compound treatment 0.0044 0.00441 0.6 -0.0044 -0.0044 -0.64 -0.0324 -0.0369 3211046 TimTec1_000759 FC(F)(F)c1cc(no1)c2ccc3ccccc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C12 compound treatment 0.0064 0.00638 0.86 0.0056 0.00563 0.82 1.1924 0.9997 3081332 TimTec1_000760 Cc1cccc(c1)C(=O)N(CC#N)CC#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C13 compound treatment 0.0054 0.00538 0.73 0.0076 0.00762 1.11 1.3023 0.9788 3211047 TimTec1_000761 O=C(NN1C(=O)c2ccccc2C1=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C14 compound treatment 0.0014 0.00138 0.19 0.0036 0.00362 0.53 0.5061 0.9021 1022870 TimTec1_000762 O=C(NCc1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C15 compound treatment -0.0076 -0.00759 -1.03 -0.0034 -0.0034 -0.5 -1.0778 -0.9443 3211048 TimTec1_000763 C(=N/c1cccnc1)\c2c[nH]c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C16 compound treatment -0.0077 -0.00767 -1.04 6.0E-4 6.21E-4 0.09 -0.6701 -0.6429 1045873 TimTec1_000764 O=S(=O)(NCCc1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C17 compound treatment 0.0294 0.0294 3.98 0.0346 0.0346 5.06 6.39 0.993 3211049 TimTec1_000765 Cc1c(/N=C/c2cccc(C)c2)c(=O)n(c3ccccc3)n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C18 compound treatment 0.0333 0.0333 4.51 0.0366 0.0366 5.35 6.97 0.9964 1634239 TimTec1_000766 O=C(CCCC(=O)Nc1cccc2ccccc12)Nc3cccc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C19 compound treatment -0.019 -0.019 -2.57 -0.025 -0.025 -3.65 -4.4007 -0.9852 3081336 TimTec1_000767 O=C(CSc1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C20 compound treatment -0.0016 -0.00162 -0.22 -0.0014 -0.00137 -0.2 -0.2966 -0.9989 1173423 TimTec1_000768 CCOC(=O)C1=C(C(=O)c2ccccc2)C3(C(=O)Nc4ccccc43)C(=C(N)O1)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C21 compound treatment -0.0187 -0.0187 -2.53 -0.0184 -0.0184 -2.69 -3.6901 -0.9995 1130405 TimTec1_000769 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C32CCN(Cc4ccccc4)CC3)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C22 compound treatment 0.0213 0.0213 2.88 0.0196 0.0196 2.86 4.0649 1.0 3211050 TimTec1_000770 Cc1cc(c2c(n1)sc3c(=O)[nH]c(C)nc32)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C23 mock treatment -0.0107 -0.0107 -1.45 -0.0014 -0.00138 -0.2 -1.1658 -0.7979 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 C24 positive control -0.0896 -0.0896 -12.13 -0.0994 -0.0994 -14.52 -18.8456 -0.996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D01 compound treatment 0.0044 0.00441 0.6 0.0016 0.0016 0.23 0.5875 0.9164 1332544 TimTec1_000771 CCCN1CCC2(CC1)C(C#N)C(=O)NC(=C2C#N)S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D02 compound treatment 0.0024 0.00238 0.32 0.0016 0.00163 0.24 0.3963 0.989 1267101 TimTec1_000772 CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D03 compound treatment -0.0157 -0.0157 -2.12 0.04 0.04 5.84 2.6307 0.423 3211051 TimTec1_000773 C(/N=C/C1=CSC=CN1c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D04 compound treatment 4.0E-4 3.79E-4 0.05 0.0036 0.00362 0.53 0.4104 0.7721 1527522 TimTec1_000774 S=c1n(CN2CCCCC2)nc(c3ccccc3)n1c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D05 compound treatment 0.0064 0.00638 0.86 0.0086 0.00862 1.26 1.5013 0.983 1323715 TimTec1_000775 CC1C=C(C)C2C(C)C1COC2c3ccc(OC(=O)NC4CCCCC4)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D06 compound treatment -0.0046 -0.00462 -0.63 6.0E-4 6.31E-4 0.09 -0.3771 -0.5965 1445377 TimTec1_000776 CC12CCC(C(=O)CO)C2(C)CCC3(C)C4(C)CCC(=O)C=C4CCC13C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D07 compound treatment 0.0633 0.0633 8.57 0.096 0.096 14.03 15.9787 0.9721 3209076 TimTec1_000777 FC(F)(F)c1cc(nc2cc(nn12)C(=O)N(Cc3ccccc3)Cc4ccccc4)c5ccco5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D08 compound treatment 0.0673 0.0673 9.11 0.076 0.076 11.1 14.2953 0.9952 1519326 TimTec1_000778 CCOC(=O)C1=C(CC2=C1CCCC2)NC(=S)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D09 compound treatment -0.0126 -0.0126 -1.7 -0.0054 -0.00537 -0.78 -1.76 -0.938 1679838 TimTec1_000779 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D10 compound treatment 0.0034 0.00338 0.46 0.0106 0.0106 1.55 1.4187 0.8784 1574797 TimTec1_000780 CCCC(=O)Nc1ccc(N)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D11 compound treatment 0.0233 0.0233 3.16 0.0296 0.0296 4.33 5.2895 0.988 3209077 TimTec1_000781 CCOC(=O)c1c(NC(=O)OC)sc2CCCCc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D12 compound treatment 0.0044 0.00441 0.6 0.0076 0.0076 1.11 1.2074 0.9576 1560316 TimTec1_000782 CCOC(=O)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D13 compound treatment 0.0043 0.00431 0.58 0.0016 0.0016 0.23 0.5779 0.9195 3081341 TimTec1_000783 Nc1nc(nc(n1)C(F)(F)F)N(Cc2ccccc2)Cc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D14 compound treatment 0.0024 0.00238 0.32 0.0106 0.0106 1.55 1.323 0.8363 3209078 TimTec1_000784 Cc1ccoc1CC[N+](C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D15 compound treatment 0.0014 0.00138 0.19 0.0076 0.00763 1.11 0.9204 0.8142 1672714 TimTec1_000785 COc1ccccc1CC(=O)N(CC=C)CC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D16 compound treatment 0.0054 0.00541 0.73 0.0136 0.0136 1.99 1.923 0.908 3209079 TimTec1_000786 C1COc2cccc(/C=N\n3cnnc3)c2OC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D17 compound treatment -0.0076 -0.00762 -1.03 0.0146 0.0146 2.13 0.779 0.3287 3209080 TimTec1_000787 CCC(O)c1ccc2c(=O)c(coc2c1)c3ccccc3F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D18 compound treatment 0.0263 0.0263 3.56 0.0236 0.0236 3.45 4.9568 0.9999 3209081 TimTec1_000788 Cc1c(/N=C/C(O)CN2CC3CC(C2)c4cccc(=O)n4C3)c(=O)n(c5ccccc5)n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D19 compound treatment -0.0016 -0.00162 -0.22 -0.0034 -0.00338 -0.49 -0.5042 -0.9333 3081342 TimTec1_000789 CC(C)Cc1ccc(/C=C/C(=O)N2CCCC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D20 compound treatment -0.0799 -0.0799 -10.82 -0.0804 -0.0804 -11.75 -15.9541 -0.9991 3081343 TimTec1_000790 CC(=O)N1CCCCC1c2cccnc2.[O-][N+](=O)O[Ag] 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D21 compound treatment 0.0083 0.00836 1.13 0.0096 0.0096 1.4 1.7921 0.9943 1588159 TimTec1_000791 CS(=O)(=O)Nc1ccc2CCc3cccc1c32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D22 compound treatment 0.0164 0.0164 2.22 0.0196 0.0196 2.86 3.5959 0.9921 1287290 TimTec1_000792 COC(=O)c1c(C)nc(C)c2c(=O)oc3ccccc3c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D23 mock treatment -6.0E-4 -6.16E-4 -0.08 -4.0E-4 -3.74E-4 -0.05 -0.0976 -0.9791 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 D24 positive control -0.0896 -0.0896 -12.13 -0.0914 -0.0914 -13.35 -18.0191 -0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E01 compound treatment 0.0144 0.0144 1.95 0.0196 0.0196 2.86 3.4044 0.9825 1535367 TimTec1_000793 CCC(C)c1ccc(NC(=O)c2ccc(cc2)N(CC)CC)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E02 compound treatment 0.0014 0.00138 0.19 0.0056 0.00562 0.82 0.7128 0.8463 1215550 TimTec1_000794 CC(C)(C)C(=O)Nc1ccccc1C(=O)N2CCN(Cc3ccccc3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E03 compound treatment -0.0017 -0.00169 -0.23 -0.0154 -0.0154 -2.25 -1.7528 -0.775 1689344 TimTec1_000795 Clc1ccc(cc1)C(=O)COC(=O)c2cccc(NC(=O)Cc3ccccc3)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E04 compound treatment 0.0103 0.0103 1.4 0.0106 0.0106 1.55 2.0821 0.9986 3209082 TimTec1_000796 O(c1ccccc1)c2ccc(/C=N/c3ccccc3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E05 compound treatment -0.0157 -0.0157 -2.12 -0.0174 -0.0174 -2.54 -3.2996 -0.996 3081345 TimTec1_000797 NC(CSCc1oc(cc1C(=O)O)c2ccccc2)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E06 compound treatment -0.0087 -0.00869 -1.18 -0.0064 -0.0064 -0.93 -1.493 -0.9935 1921518 TimTec1_000798 COc1ccc(NC(=O)/C=C/c2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E07 compound treatment 0.0064 0.00638 0.86 0.0126 0.0126 1.84 1.9125 0.9405 1601233 TimTec1_000799 OC(=O)C1C(C2CCC1C2)C(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E08 compound treatment 0.0074 0.00738 1.0 0.0136 0.0136 1.99 2.1116 0.9494 3081347 TimTec1_000800 CCOC1(C)OC2CCC(CC)OC2O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E09 compound treatment 0.0104 0.0104 1.41 0.0096 0.0096 1.4 1.9884 1.0 3082473 TimTec1_000801 CCc1ccc(cc1)C(=O)CSc2nnc(c3cccc(OC)c3)n2CC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E10 compound treatment 0.0053 0.00536 0.73 0.0146 0.0146 2.13 2.0215 0.8971 3082474 TimTec1_000802 COc1cc(/N=C/c2cc3cccc(C)c3nc2Cl)c(OC)cc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E11 compound treatment -0.0297 -0.0297 -4.02 -0.0194 -0.0194 -2.83 -4.8464 -0.9854 3209083 TimTec1_000803 CCCC[n+]1cc(nc(n1)N2CCCCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E12 compound treatment -0.0136 -0.0136 -1.84 -0.0084 -0.00837 -1.22 -2.1656 -0.9803 3209084 TimTec1_000804 O=C(Cc1ccccc1)NC2CCCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E13 compound treatment 0.0034 0.00338 0.46 0.0016 0.00162 0.24 0.491 0.953 1914322 TimTec1_000805 Clc1ccc(/N=C/c2c[nH]c3ccccc23)cc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E14 compound treatment 0.0024 0.00238 0.32 0.0056 0.00563 0.82 0.8095 0.9162 1916639 TimTec1_000806 O=C(c1ccccc1)n2cnc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E15 compound treatment 0.0432 0.0432 5.85 0.049 0.049 7.16 9.1988 0.995 1607222 TimTec1_000807 COc1ccc(cc1)C2(Cc3nc4ccccc4[nH]3)C(=O)c5ccccc5C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E16 compound treatment -0.0047 -0.00469 -0.63 0.0046 0.0046 0.67 0.0263 0.0285 1418431 TimTec1_000808 O=S(=O)(NC(c1ccccc1)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E17 compound treatment 4.0E-4 3.79E-4 0.05 0.0046 0.0046 0.67 0.5117 0.7589 3082475 TimTec1_000809 Fc1ccc(/C=N/c2ccc(I)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E18 compound treatment 0.0254 0.0254 3.44 0.0266 0.0266 3.89 5.1806 0.9981 1450437 TimTec1_000810 COC(=O)c1cc(NS(=O)(=O)c2ccccc2)cc(c1)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E19 compound treatment 0.0452 0.0452 6.12 0.052 0.052 7.6 9.7002 0.9942 1573675 TimTec1_000811 O=C(C1c2ccccc2Oc3ccccc13)N4CCCc5ccccc45 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E20 compound treatment -0.0056 -0.00562 -0.76 0.0026 0.00262 0.38 -0.2673 -0.3137 1156098 TimTec1_000812 NC1=C(C(=O)OCc2ccccc2)C3(C(=O)Nc4ccc(Br)cc43)C5=C(O1)C(=O)CCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E21 compound treatment 0.0923 0.0923 12.5 0.053 0.053 7.74 14.3122 0.9735 1774639 TimTec1_000813 [O-][n+]1onc2c3cc([nH]c3ccc12)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E22 compound treatment 3.0E-4 3.09E-4 0.04 -0.0104 -0.0104 -1.52 -1.0448 -0.6874 1601319 TimTec1_000814 CCOc1ccc(cc1)C2(C)CC(C)(C)Nc3ccccc32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E23 mock treatment 4.0E-4 3.84E-4 0.05 -0.0014 -0.00137 -0.2 -0.1047 -0.5063 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 E24 positive control -0.0906 -0.0906 -12.26 -0.0904 -0.0904 -13.21 -18.0115 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F01 compound treatment -7.0E-4 -6.91E-4 -0.09 0.0016 0.0016 0.23 0.0993 0.3942 3209085 TimTec1_000815 Oc1n[nH]c(c1C(C(C#N)C#N)c2ccsc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F02 compound treatment -0.0086 -0.00862 -1.17 -0.0104 -0.0104 -1.52 -1.8996 -0.9915 1492048 TimTec1_000816 C(C1NCC=N1)c2cccc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F03 compound treatment -0.0276 -0.0276 -3.74 -0.0224 -0.0224 -3.27 -4.9553 -0.9978 3209086 TimTec1_000817 O=c/1[nH]c2ccccc2[nH]\c1=N/C(=S)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F04 compound treatment 0.0034 0.00339 0.46 0.0046 0.00463 0.68 0.8029 0.9821 1173360 TimTec1_000818 COc1ccc(cc1OC)C(=O)NC(CO)(CO)CO 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F05 compound treatment 0.0054 0.00541 0.73 6.0E-4 6.01E-4 0.09 0.5799 0.7863 1399424 TimTec1_000819 C1C2C(Oc3ccccc3C2Oc4ccccc14)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F06 compound treatment -0.0146 -0.0146 -1.98 -0.0074 -0.00738 -1.08 -2.1591 -0.9594 1110045 TimTec1_000820 CN(C1CCCCC1)S(=O)(=O)c2ccc(N)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F07 compound treatment 0.0054 0.00538 0.73 0.0136 0.0136 1.99 1.9201 0.9072 3209087 TimTec1_000821 CC(C)C1=C2CCCCC2NC(=O)N1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F08 compound treatment 0.0024 0.00241 0.33 0.0106 0.0106 1.55 1.3259 0.8376 1005088 TimTec1_000822 COC(=O)c1cc(C(=O)OC)c(cc1C(=O)OC)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F09 compound treatment 0.0304 0.0304 4.12 0.0296 0.0296 4.33 5.9692 0.9997 1428753 TimTec1_000823 CC(=O)Nc1ccc(cc1)S(=O)(=O)n2cnc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F10 compound treatment 0.0014 0.00138 0.19 0.0056 0.00563 0.82 0.7138 0.8461 1121309 TimTec1_000824 CCCC(=O)Nc1cccc(N)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F11 compound treatment 0.0413 0.0413 5.59 0.052 0.052 7.6 9.3269 0.9886 1703558 TimTec1_000825 NC1=C(C#N)C2=CCCCC2C3(C(=O)N(Cc4ccccc4)c5ccccc53)C1(C#N)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F12 compound treatment 0.0034 0.00338 0.46 0.0086 0.00863 1.26 1.2152 0.9059 1304433 TimTec1_000826 CN(C)CC#CC1(O)CCCCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F13 compound treatment 0.0053 0.00531 0.72 0.0076 0.0076 1.11 1.2935 0.9778 3209088 TimTec1_000827 CN(C)c1ccc(/C=C/2\CSC(=S)NC2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F14 compound treatment 0.0034 0.00338 0.46 0.0096 0.00962 1.41 1.3175 0.8912 3082476 TimTec1_000828 CC/1(OCO\C1=C/C[N+](C)(C)C)C=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F15 compound treatment 0.0054 0.00538 0.73 0.0086 0.00862 1.26 1.4056 0.9661 3209089 TimTec1_000829 COc1ccccc1CC(=O)N2CCCC(C)C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F16 compound treatment 0.0053 0.00536 0.73 0.0086 0.0086 1.26 1.4016 0.9659 3082477 TimTec1_000830 C(=N/n1cnnc1)\c2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F17 compound treatment -0.0056 -0.00562 -0.76 0.0036 0.00362 0.53 -0.1639 -0.1769 1177709 TimTec1_000831 CCc1cc(c2n[nH]cc2c3nc(C)cs3)c(O)cc1OC(C)C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F18 compound treatment 0.019 0.019 2.57 0.152 0.152 22.21 17.5238 0.7838 3082478 TimTec1_000832 Cc1c(/N=C\C2CCCN3CCCCC23)c(=O)n(c4ccccc4)n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F19 compound treatment -0.0016 -0.00162 -0.22 0.0056 0.00563 0.82 0.4266 0.501 3209090 TimTec1_000833 COc1cc(Br)cc(CNc2cc(C)on2)c1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F20 compound treatment 0.108 0.108 14.62 0.07 0.07 10.23 17.5714 0.9847 3209091 TimTec1_000834 O=C(/C=C/c1ccccc1)N2CCCCC2c3cccnc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F21 compound treatment -0.0016 -0.00157 -0.21 -4.0E-4 -3.99E-4 -0.06 -0.1916 -0.8689 3082479 TimTec1_000835 COc1ccc(NC(=S)SC)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F22 compound treatment -0.0126 -0.0126 -1.7 -0.0084 -0.00837 -1.22 -2.0699 -0.9867 1375719 TimTec1_000836 CCCC1=C(C(NC(=O)N1)c2cc(Br)c(O)c(OC)c2)C(=O)OCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F23 mock treatment 4.0E-4 3.84E-4 0.05 -0.0024 -0.00237 -0.35 -0.208 -0.5941 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 F24 positive control -0.0917 -0.0917 -12.41 -0.0914 -0.0914 -13.35 -18.2201 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G01 compound treatment 0.0064 0.00641 0.87 6.0E-4 6.01E-4 0.09 0.6756 0.7747 1641121 TimTec1_000837 CCC(C)NC(=O)c1ccc(cc1)N(CC)CC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G02 compound treatment 0.0053 0.00531 0.72 0.0026 0.0026 0.38 0.777 0.9556 1504788 TimTec1_000838 Clc1cccc(c1)c2nc3n(ncc3c(=O)o2)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G03 compound treatment -6.0E-4 -6.21E-4 -0.08 -4.0E-4 -3.69E-4 -0.05 -0.0975 -0.977 1392995 TimTec1_000839 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G04 compound treatment -0.0016 -0.00159 -0.22 -0.0084 -0.0084 -1.23 -1.02 -0.8187 1261047 TimTec1_000840 O=C1NC(C(N1)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G05 compound treatment -0.0056 -0.00562 -0.76 -0.0064 -0.00638 -0.93 -1.1971 -0.9949 3082481 TimTec1_000841 Sc1nccn1CCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G06 compound treatment -0.0056 -0.00559 -0.76 0.0056 0.0056 0.82 0.0435 0.039 1044409 TimTec1_000842 O=C(Nc1ccccc1)C(c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G07 compound treatment 0.0043 0.00436 0.59 0.0066 0.00662 0.97 1.1014 0.9719 1679314 TimTec1_000843 NC(=O)C1C(C2CCC1C2)C(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G08 compound treatment -0.012 -0.012 -1.62 0.005 0.005 0.73 -0.6311 -0.3545 3082485 TimTec1_000844 Clc1ccc(/N=C/c2ccc(Br)o2)cc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G09 compound treatment 0.0034 0.00341 0.46 0.0086 0.0086 1.26 1.215 0.9075 1181154 TimTec1_000845 O=c1n(c(SCc2ccc3OCOc3c2)nc4ccccc14)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G10 compound treatment 0.0253 0.0253 3.43 0.0266 0.0266 3.89 5.171 0.998 3082487 TimTec1_000846 Cc1ccc(/N=C/c2cc3ccccc3nc2Cl)c(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G11 compound treatment 0.0384 0.0384 5.2 0.0476 0.0476 6.96 8.5947 0.9897 1384410 TimTec1_000847 CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(nc(nn12)N3CCOCC3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G12 compound treatment 0.0064 0.00638 0.86 0.0126 0.0126 1.84 1.9125 0.9405 1271027 TimTec1_000848 COc1ccc(CC(=O)NCC(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G13 compound treatment 0.0024 0.00238 0.32 0.0056 0.00562 0.82 0.8085 0.9165 3209212 TimTec1_000849 Cc1ccc(/N=C/c2c[nH]c3ccccc23)nc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G14 compound treatment -0.0177 -0.0177 -2.39 -0.0114 -0.0114 -1.67 -2.8711 -0.9842 1290233 TimTec1_000850 Brc1ccc(cc1)S(=O)(=O)N2CCCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G15 compound treatment 0.0174 0.0174 2.36 0.0326 0.0326 4.76 5.0347 0.9474 3209213 TimTec1_000851 CCCNc1nc(Cl)nc(NCCC)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G16 compound treatment -0.0707 -0.0707 -9.57 -0.0694 -0.0694 -10.14 -13.9369 -0.9996 1275135 TimTec1_000852 O=S(=O)(N(c1ccccc1)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G17 compound treatment 0.0173 0.0173 2.34 0.0326 0.0326 4.76 5.0251 0.9466 3209214 TimTec1_000853 NS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G18 compound treatment -0.0196 -0.0196 -2.65 -0.0144 -0.0144 -2.1 -3.363 -0.9934 3082492 TimTec1_000854 COc1ccc(OC)c(NS(=O)(=O)c2ccccc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G19 compound treatment 0.0323 0.0323 4.37 0.0386 0.0386 5.64 7.0809 0.9921 3209215 TimTec1_000855 Cc1cc(nn1CC(=O)Nc2sc(C)c(C)c2C(=O)N)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G20 compound treatment 0.0214 0.0214 2.9 0.0436 0.0436 6.37 6.5541 0.9364 1545537 TimTec1_000856 Cc1cc(C)c2oc(nc2c1)c3ccc(NC(=O)COc4ccc(Br)cc4)cc3O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G21 compound treatment 0.0044 0.00441 0.6 0.0086 0.0086 1.26 1.3107 0.9421 1150900 TimTec1_000857 On1c(nc-2c1CCc3nonc32)c4ccccc4Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G22 compound treatment -0.0106 -0.0106 -1.43 -0.0054 -0.00537 -0.78 -1.5685 -0.9597 3082530 TimTec1_000858 Cc1cc(C)c(C#N)c(SCc2cc(O)[nH]n2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G23 mock treatment 0.0014 0.00138 0.19 0.0016 0.00163 0.24 0.3005 0.9927 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 G24 positive control -0.0906 -0.0906 -12.26 -0.0924 -0.0924 -13.5 -18.2181 -0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H01 compound treatment 0.0054 0.00538 0.73 0.0026 0.00262 0.38 0.7857 0.955 1198410 TimTec1_000859 Cc1[nH]nc(O)c1C2(C(C#N)C#N)C3CC4CC(C3)CC2C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H02 compound treatment 4.0E-4 3.84E-4 0.05 6.0E-4 6.21E-4 0.09 0.1009 0.9652 3209216 TimTec1_000860 Cc1ccc(OCc2nnc(S)n2c3ccccc3)cc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H03 compound treatment -6.0E-4 -6.16E-4 -0.08 -0.0034 -0.00338 -0.49 -0.408 -0.8149 1739416 TimTec1_000861 CCN(CC)c1[nH]nnc1c2cccc(Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H04 compound treatment 0.0084 0.00838 1.13 0.0056 0.00562 0.82 1.3829 0.9874 3082533 TimTec1_000862 CCOC(=O)c1ccc(SC)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H05 compound treatment 0.0084 0.00838 1.13 0.0066 0.00662 0.97 1.4862 0.9969 1302286 TimTec1_000863 O=C(C1CC2CCC1C2)N3CCN(CC3)c4ccc5OCOc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H06 compound treatment -0.0017 -0.00169 -0.23 -0.0074 -0.0074 -1.08 -0.9263 -0.8382 1696584 TimTec1_000864 COc1ccc(cc1)C2OC(=O)c3ccccc3S2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H07 compound treatment 0.0354 0.0354 4.79 0.0366 0.0366 5.35 7.171 0.9985 1246999 TimTec1_000865 CC1C=C(C)C2C(C)C1(COC(=O)NC3CCCCC3)COC42CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H08 compound treatment 0.0024 0.00238 0.32 0.0016 0.00162 0.24 0.3952 0.9886 3209217 TimTec1_000866 Sc1nnc(COc2ccccc2)n1CC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H09 compound treatment 0.0024 0.00238 0.32 0.0056 0.00562 0.82 0.8085 0.9165 1579810 TimTec1_000867 Clc1ccc(cc1)C(=O)N2CCCc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H10 compound treatment 0.0054 0.00538 0.73 0.0156 0.0156 2.28 2.1268 0.8888 1114790 TimTec1_000868 Cc1ccc(OCC(=O)O)c(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H11 compound treatment 0.0863 0.0863 11.68 0.0886 0.0886 12.95 17.4159 0.9987 1201078 TimTec1_000869 COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H12 compound treatment -0.0026 -0.00262 -0.35 0.0066 0.00663 0.97 0.4342 0.4209 1549339 TimTec1_000870 CC(O)(C#CCN1CCOCC1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H13 compound treatment 0.0163 0.0163 2.21 0.0186 0.0186 2.72 3.483 0.9947 3209218 TimTec1_000871 Clc1ccccc1/C=C/2\SC3NC(=NN3C2=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H14 compound treatment 0.0024 0.00238 0.32 0.0106 0.0106 1.55 1.323 0.8363 3082538 TimTec1_000872 CC/1(C)OC(=O)N(\C1=C/C[N+](C)(C)C)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H15 compound treatment -6.0E-4 -6.11E-4 -0.08 0.0066 0.00663 0.97 0.6266 0.6444 1740713 TimTec1_000873 COc1ccccc1CC(=O)Nc2cccc(NC(=O)C)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H16 compound treatment 0.0014 0.00139 0.19 0.0116 0.0116 1.7 1.3316 0.7808 1298167 TimTec1_000874 CC(=C1C(=O)NC(=O)NC1=O)c2ccc(N)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H17 compound treatment 0.0044 0.00438 0.59 0.0106 0.0106 1.55 1.5145 0.9132 3209219 TimTec1_000875 Fc1ccc(cc1)S(=O)(=O)N(C2CCS(=O)(=O)C2)S(=O)(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H18 compound treatment -0.0086 -0.00862 -1.17 -0.0024 -0.00237 -0.35 -1.07 -0.879 1208196 TimTec1_000876 O=C(N1CC2CC(C1)c3cccc(=O)n3C2)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H19 compound treatment 0.0064 0.00638 0.86 0.0126 0.0126 1.84 1.9125 0.9405 3082542 TimTec1_000877 CC(=O)NCCOc1c(C)cccc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H20 compound treatment -0.0336 -0.0336 -4.55 -0.0304 -0.0304 -4.44 -6.3562 -0.9999 3082544 TimTec1_000878 COc1ccc(OCCSc2nc3ccccc3n2C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H21 compound treatment 0.0054 0.00538 0.73 0.0086 0.00863 1.26 1.4067 0.966 1488809 TimTec1_000879 CC1CCCCN1S(=O)(=O)c2ccc(NC(=O)C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H22 compound treatment -0.001 -9.91E-4 -0.13 0.016 0.016 2.34 1.5583 0.6655 1442845 TimTec1_000880 C(Sc1nc(c(o1)c2ccccc2)c3ccccc3)C4COc5ccccc5O4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H23 mock treatment 4.0E-4 3.84E-4 0.05 0.0066 0.00662 0.97 0.7208 0.7441 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 H24 positive control -0.0897 -0.0897 -12.14 -0.0884 -0.0884 -12.92 -17.7187 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I01 compound treatment -0.0146 -0.0146 -1.98 -0.0184 -0.0184 -2.69 -3.2976 -0.9885 1191196 TimTec1_000881 Cc1ccc(NC(=O)CC(c2ccccc2)c3ccccc3)cc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I02 compound treatment 0.0084 0.00841 1.14 0.0126 0.0126 1.84 2.1069 0.9733 3082580 TimTec1_000882 O=c1oc(nc2sc3CCCCCc3c12)c4cccnc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I03 compound treatment 0.0074 0.00738 1.0 0.0096 0.00962 1.41 1.7004 0.986 1319708 TimTec1_000883 Cc1cc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCOCC3)no1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I04 compound treatment -6.0E-4 -6.21E-4 -0.08 -0.0024 -0.00237 -0.35 -0.3042 -0.8539 1427613 TimTec1_000884 Nc1ccc(cc1)C(C2NC(=O)c3ccccc23)c4ccc(N)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I05 compound treatment 0.0384 0.0384 5.2 0.0306 0.0306 4.47 6.8383 0.9972 1467312 TimTec1_000885 Cc1ccccc1NC(=O)CCC(=O)OC2CCC(CC2)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I06 compound treatment 0.0094 0.00938 1.27 0.0056 0.00562 0.82 1.4786 0.9778 1018245 TimTec1_000886 CCN(CC)C(=O)C(c1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I07 compound treatment -0.0387 -0.0387 -5.24 -0.0364 -0.0364 -5.32 -7.4643 -1.0 1540337 TimTec1_000887 O=C(C1C(C#N)C2CCC1C2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I08 compound treatment -0.0246 -0.0246 -3.33 -0.0254 -0.0254 -3.71 -4.9781 -0.9985 3082583 TimTec1_000888 OC(=O)c1ccccc1/N=C/c2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I09 compound treatment 0.0024 0.00238 0.32 0.0056 0.00562 0.82 0.8085 0.9165 3209220 TimTec1_000889 Cn1c(SCc2ccc3OCOc3c2)nnc1c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I10 compound treatment 0.116 0.116 15.7 0.129 0.129 18.85 24.4329 0.9959 3082586 TimTec1_000890 COC(=O)Nc1ccc(/N=C/c2cccs2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I11 compound treatment -0.0649 -0.0649 -8.78 -0.0554 -0.0554 -8.09 -11.9353 -0.9992 3209221 TimTec1_000891 COc1nncc(n1)c2cnnc(SC)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I12 compound treatment 0.0054 0.00538 0.73 0.0116 0.0116 1.7 1.7135 0.9288 1639601 TimTec1_000892 COc1ccc(CC(=O)NN2CCN(CC2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I13 compound treatment 0.0074 0.00738 1.0 0.0126 0.0126 1.84 2.0083 0.9587 3209222 TimTec1_000893 C1CCC(=Nn2cnnc2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I14 compound treatment 4.0E-4 3.79E-4 0.05 0.0046 0.00462 0.68 0.5137 0.7587 1554764 TimTec1_000894 CN1CCN(CC1)S(=O)(=O)c2ccc(Br)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I15 compound treatment -0.0027 -0.00269 -0.36 0.0026 0.0026 0.38 0.0112 0.0212 3209223 TimTec1_000895 CCOc1ccc2nc(/N=C/c3ccccc3O)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I16 compound treatment -0.0036 -0.00362 -0.49 0.0056 0.00563 0.82 0.2352 0.2456 1340130 TimTec1_000896 CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I17 compound treatment 0.0073 0.00736 1.0 0.0116 0.0116 1.7 1.903 0.9679 1912630 TimTec1_000897 CCOC(=O)c1ccc(/N=C/c2ccccc2O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I18 compound treatment 0.0314 0.0314 4.25 0.0406 0.0406 5.93 7.2014 0.9867 1423694 TimTec1_000898 COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccccc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I19 compound treatment 0.0153 0.0153 2.07 0.0256 0.0256 3.74 4.1105 0.9612 3082591 TimTec1_000899 Nc1c(C#N)sc2nc(ccc12)c3ccncc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I20 compound treatment 0.0243 0.0243 3.29 0.0266 0.0266 3.89 5.0753 0.9966 3209224 TimTec1_000900 CSc1ccc(/N=C/N2C(=O)c3ccccc3C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I21 compound treatment 0.0034 0.00338 0.46 0.0036 0.00363 0.53 0.6986 0.9973 3082593 TimTec1_000901 Oc1[nH]c(=S)[nH]c(=O)c1CN2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I22 compound treatment 0.0422 0.0422 5.71 0.049 0.049 7.16 9.1031 0.9938 3209346 TimTec1_000902 O=C([C@H]1[C@H](c2cccs2)C(C#N)(C#N)[C@H]3N1C=Cc4ccccc34)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I23 mock treatment 0.0034 0.00338 0.46 0.0026 0.00262 0.38 0.5943 0.9961 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 I24 positive control -0.0907 -0.0907 -12.28 -0.0864 -0.0864 -12.62 -17.6078 -0.9999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J01 compound treatment 4.0E-4 4.09E-4 0.06 -0.006 -0.006 -0.88 -0.5806 -0.6611 1633418 TimTec1_000903 Oc1cc(O)c2sc3nc(ccc3c2n1)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J02 compound treatment 0.0133 0.0133 1.8 0.0166 0.0166 2.43 2.9892 0.9893 1297117 TimTec1_000904 Nc1ccc(cc1)c2cc3ccccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J03 compound treatment 0.0064 0.00638 0.86 0.0026 0.00263 0.38 0.8825 0.9335 3082596 TimTec1_000905 Sc1n[nH]nc1c2cccc(Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J04 compound treatment 0.0094 0.00944 1.28 0.0076 0.00762 1.11 1.691 0.9976 3209347 TimTec1_000906 CCOC(=O)c1ccc(cc1)S(=O)(=O)N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J05 compound treatment -0.0196 -0.0196 -2.65 -0.0174 -0.0174 -2.54 -3.6729 -0.9998 1207815 TimTec1_000907 CC1C=C(C)C2C(C)C1COC2c3ccccc3OCc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J06 compound treatment 0.0024 0.00238 0.32 0.0056 0.0056 0.82 0.8064 0.917 1614670 TimTec1_000908 CC1CCCCN1S(=O)(=O)c2ccc(N)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J07 compound treatment 0.0104 0.0104 1.41 0.0096 0.00962 1.41 1.9904 1.0 1620705 TimTec1_000909 CC1CC2=C(CC1(CO)CO)C(C)(C)CCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J08 compound treatment 0.0143 0.0143 1.94 0.0126 0.0126 1.84 2.6716 0.9997 1432678 TimTec1_000910 Nc1cccc(c1)c2nc3ccccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J09 compound treatment -0.0326 -0.0326 -4.41 -0.0094 -0.0094 -1.37 -4.0908 -0.8853 1679574 TimTec1_000911 Brc1ccc(cc1)C(=O)N2CCC(Cc3ccccc3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J10 compound treatment -0.0196 -0.0196 -2.65 -0.0164 -0.0164 -2.4 -3.5696 -0.9987 1513995 TimTec1_000912 CCCc1ccc(O)c(N)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J11 compound treatment 0.0164 0.0164 2.22 0.0246 0.0246 3.59 4.1125 0.9732 1491173 TimTec1_000913 CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J12 compound treatment -0.0066 -0.00657 -0.89 -4.0E-4 -3.79E-4 -0.06 -0.6681 -0.7497 3082639 TimTec1_000914 OC1(CCCCC1)/C=C/CN2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J13 compound treatment 0.0044 0.00438 0.59 0.0126 0.0126 1.84 1.7211 0.8898 3179906 TimTec1_000915 CC[C@]1(CCCN2CC[C@]3([C@H]4CC1)c5cccc(OC)c5N4C(=O)C)[C@@H]23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J14 compound treatment -0.0036 -0.00362 -0.49 0.0036 0.00362 0.53 0.0275 0.0382 3082641 TimTec1_000916 CC1=[N+](CCC#N)c2ccccc2C1(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J15 compound treatment -0.0187 -0.0187 -2.53 -0.0494 -0.0494 -7.22 -6.8929 -0.9012 1205123 TimTec1_000917 Cc1cccc(SCC(=O)Nc2ccc3OCCOc3c2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J16 compound treatment 0.0054 0.00538 0.73 0.0136 0.0136 1.99 1.9201 0.9072 3082643 TimTec1_000918 SC(=S)N1CCCCC1c2cccnc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J17 compound treatment 0.0074 0.00738 1.0 0.0136 0.0136 1.99 2.1116 0.9494 3209348 TimTec1_000919 CCOc1ccc(cc1)C(=O)CC(N)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J18 compound treatment 0.0084 0.00838 1.13 0.0136 0.0136 1.99 2.2073 0.9646 1146682 TimTec1_000920 O=C1N(CCN2CC3CC(C2)c4cccc(=O)n4C3)C(=O)c5ccccc15 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J19 compound treatment -0.0116 -0.0116 -1.57 -0.0064 -0.00638 -0.93 -1.7686 -0.9691 1708504 TimTec1_000921 NCCOc1ccc(Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J20 compound treatment 0.0603 0.0603 8.16 0.081 0.081 11.84 14.1418 0.9836 1179648 TimTec1_000922 CN(C)c1ccc(cc1)C2NC(=S)NC(=C2C(=O)OCCc3ccccc3)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J21 compound treatment -0.0076 -0.00762 -1.03 -0.0064 -0.00638 -0.93 -1.3885 -0.9987 3082646 TimTec1_000923 NC(=N)SCc1csc(N)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J22 compound treatment 0.0054 0.00538 0.73 0.0026 0.00262 0.38 0.7857 0.955 3082648 TimTec1_000924 C(Sc1cccc2cccnc12)c3nnc(o3)c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J23 mock treatment 0.0044 0.00438 0.59 0.0066 0.00662 0.97 1.1033 0.9724 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 J24 positive control -0.0907 -0.0907 -12.28 -0.0884 -0.0884 -12.92 -17.8144 -0.9997 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K01 compound treatment 4.0E-4 3.79E-4 0.05 -0.0034 -0.00338 -0.49 -0.3128 -0.6302 1262368 TimTec1_000925 CC(C)(C)NC(=O)CC(c1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K02 compound treatment 0.0104 0.0104 1.41 0.0066 0.00662 0.97 1.6805 0.9832 1207448 TimTec1_000926 CCc1nc2n(ncc2c(=O)n1CCc3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K03 compound treatment -0.0026 -0.00259 -0.35 -0.0054 -0.0054 -0.79 -0.8058 -0.9334 1458877 TimTec1_000927 COc1ccc(cc1S(=O)(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K04 compound treatment 0.0034 0.00338 0.46 0.0046 0.00462 0.68 0.8009 0.982 3082651 TimTec1_000928 COc1ccc(cc1N)S(=O)(=O)C=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K05 compound treatment 0.0064 0.00638 0.86 0.0086 0.00862 1.26 1.5013 0.983 3209349 TimTec1_000929 O=C1CCCC(Cn2cncn2)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K06 compound treatment 0.0074 0.00738 1.0 0.0136 0.0136 1.99 2.1116 0.9494 1111413 TimTec1_000930 O=C(N(c1ccccc1)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K07 compound treatment -0.0046 -0.00462 -0.63 0.0146 0.0146 2.13 1.0662 0.4796 3082653 TimTec1_000931 CCC1=CC(NC(=S)N1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K08 compound treatment -0.0316 -0.0316 -4.28 -0.0284 -0.0284 -4.15 -5.9581 -0.9999 3209350 TimTec1_000932 Oc1ccccc1/C=N/c2cccc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K09 compound treatment 0.0054 0.00538 0.73 0.0126 0.0126 1.84 1.8168 0.9176 3082655 TimTec1_000933 CCc1ccc(OCCNC(=O)c2ccco2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K10 compound treatment -0.0677 -0.0677 -9.16 -0.0594 -0.0594 -8.68 -12.6166 -0.9996 1604140 TimTec1_000934 Clc1ccc(cc1)S(=O)(=O)N2CCc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K11 compound treatment 0.0 9.37E-6 0.0 0.007 0.007 1.02 0.7242 0.708 1651876 TimTec1_000935 CNC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K12 compound treatment -0.0156 -0.0156 -2.11 -0.0104 -0.0104 -1.52 -2.5668 -0.987 3082657 TimTec1_000936 Cc1onc(c1C(=O)NC2=NCCS2)c3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K13 compound treatment -0.0026 -0.00262 -0.35 0.0116 0.0116 1.7 0.9477 0.5473 3209351 TimTec1_000937 Clc1ccc(/C=N\n2cnnc2)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K14 compound treatment 0.0074 0.00738 1.0 0.0106 0.0106 1.55 1.8016 0.9775 1479829 TimTec1_000938 Brc1ccc(cc1)S(=O)(=O)NCC2CCCO2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K15 compound treatment 0.0054 0.00541 0.73 0.0096 0.0096 1.4 1.5097 0.9541 3209352 TimTec1_000939 COc1ccc(/C=N/c2ccc(Br)cc2)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K16 compound treatment -0.0467 -0.0467 -6.32 -0.0374 -0.0374 -5.46 -8.3334 -0.9974 1308008 TimTec1_000940 CCN(c1ccccc1)S(=O)(=O)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K17 compound treatment 3.0E-4 3.09E-4 0.04 0.0076 0.0076 1.11 0.8149 0.7333 1918619 TimTec1_000941 CCOC(=O)c1ccc(/N=C/c2ccc(Cl)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K18 compound treatment 0.0433 0.0433 5.86 0.0656 0.0656 9.59 10.9234 0.9722 1453153 TimTec1_000942 COC(=O)c1cc(NC(=O)c2ccco2)cc(c1)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K19 compound treatment 0.0294 0.0294 3.98 0.0286 0.0286 4.18 5.7702 0.9997 3209353 TimTec1_000943 Nc1nc2c3cc4CCCc4nc3sc2c(c1C#N)c5ccc(Br)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K20 compound treatment 0.0044 0.00441 0.6 0.0096 0.0096 1.4 1.414 0.9275 1246610 TimTec1_000944 Cc1cccc(N2C(=O)c3ccc(cc3C2=O)C(=O)Nc4c[nH]c(=O)[nH]c4=O)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K21 compound treatment -0.0037 -0.00369 -0.5 0.0016 0.0016 0.23 -0.1879 -0.3406 1512817 TimTec1_000945 Cc1ccc(cc1)n2c(C)nc3sc4CCCc4c3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K22 compound treatment 4.0E-4 3.79E-4 0.05 0.0036 0.00362 0.53 0.4104 0.7721 3209354 TimTec1_000946 NC(=O)C(C(C(C#N)C#N)c1ccccc1Cl)[n+]2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K23 mock treatment 0.0044 0.00438 0.59 0.0066 0.00662 0.97 1.1033 0.9724 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 K24 positive control -0.0896 -0.0896 -12.13 -0.0904 -0.0904 -13.21 -17.9158 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L01 compound treatment 0.0113 0.0113 1.53 0.01 0.01 1.46 2.1158 0.9997 1381598 TimTec1_000947 NC(=O)c1c(c(C#N)c(N)[nH]c1=S)c2cccc(Br)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L02 compound treatment 0.0044 0.00438 0.59 0.0046 0.00462 0.68 0.8966 0.9979 1609999 TimTec1_000948 COC(=O)C1CCCN1S(=O)(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L03 compound treatment 0.0034 0.00336 0.45 0.0046 0.0046 0.67 0.7969 0.9819 1730347 TimTec1_000949 Cc1cccc(c1)C(=O)Nc2ccc3[nH]c(O)nc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L04 compound treatment 0.0044 0.00439 0.59 0.0026 0.00262 0.38 0.691 0.9774 1111506 TimTec1_000950 OC(=O)CCc1ccc(F)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L05 compound treatment 0.0792 0.0792 10.72 0.094 0.094 13.73 17.2941 0.9925 3209355 TimTec1_000951 FC(F)(F)c1cc(nc2c(Cl)c(nn12)C(=O)N3CCCc4ccccc34)c5cccs5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L06 compound treatment 0.0044 0.00438 0.59 0.0016 0.00162 0.24 0.5867 0.919 1321261 TimTec1_000952 CC(CO)(CO)NS(=O)(=O)c1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L07 compound treatment 0.039 0.039 5.28 0.042 0.042 6.14 8.0736 0.9972 3209356 TimTec1_000953 CCOC(=O)C1=C(N)n2c(=O)/c(=C\c3ccco3)/sc2=C(C1c4ccco4)C(=O)OCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L08 compound treatment -0.091 -0.091 -12.32 -0.076 -0.076 -11.1 -16.562 -0.9987 1024363 TimTec1_000954 Nc1ccc(cc1)c2nc3ccccc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L09 compound treatment 0.0054 0.00538 0.73 0.0076 0.00763 1.11 1.3033 0.9787 1663099 TimTec1_000955 CCN(C(=O)c1cccc(c1)C(=O)N(CC)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L10 compound treatment -0.0336 -0.0336 -4.55 -0.0264 -0.0264 -3.86 -5.9429 -0.9966 1061459 TimTec1_000956 CN(c1ccccc1)S(=O)(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L11 compound treatment 0.0024 0.00239 0.32 0.0086 0.00863 1.26 1.1204 0.8606 1730887 TimTec1_000957 CCOC(=O)c1csc(N)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L12 compound treatment -0.0477 -0.0477 -6.46 -0.0444 -0.0444 -6.49 -9.1523 -1.0 1709522 TimTec1_000958 O=C(OC1(CCCCC1)C#CCN2CCCCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L13 compound treatment 0.0024 0.00238 0.32 0.0066 0.00663 0.97 0.9128 0.8941 1685514 TimTec1_000959 CCC1(CCCN2CCC3(C4CC1)c5ccc(OC)c(O)c5N4C(=O)C)C23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L14 compound treatment -0.0109 -0.0109 -1.47 -0.0064 -0.0064 -0.93 -1.7036 -0.9758 1920479 TimTec1_000960 Oc1ccc(/C=N/c2nccs2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L15 compound treatment 0.0154 0.0154 2.09 0.0166 0.0166 2.43 3.1902 0.9972 3082723 TimTec1_000961 CC(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc3ccccc3c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L16 compound treatment -0.006 -0.00599 -0.81 0.012 0.012 1.75 0.6664 0.345 3209357 TimTec1_000962 Oc1ccc(/C=N/CC2CCCN3CCCCC23)c(O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L17 compound treatment 0.0024 0.00238 0.32 0.0086 0.00862 1.26 1.1184 0.8602 3082725 TimTec1_000963 OC(=O)C(CC(=O)c1ccc(Cl)cc1)NC2CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L18 compound treatment 0.0044 0.00439 0.59 0.0056 0.00563 0.82 1.0019 0.9872 1466736 TimTec1_000964 O=C1N(CCN2CCCCC2)C(=O)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L19 compound treatment 0.0014 0.00139 0.19 0.0056 0.00563 0.82 0.7148 0.8469 3082726 TimTec1_000965 CC(=O)NCCOc1ccccc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L20 compound treatment -0.0146 -0.0146 -1.98 -0.0144 -0.0144 -2.1 -2.8843 -0.9995 3209478 TimTec1_000966 COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(OC)c(Br)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L21 compound treatment -0.0026 -0.00262 -0.35 0.0036 0.00363 0.53 0.1243 0.1947 3082728 TimTec1_000967 COc1cccc(c1)c2csc3[nH]cnc(=O)c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L22 compound treatment -0.036 -0.036 -4.87 -0.031 -0.031 -4.53 -6.6479 -0.9993 1136019 TimTec1_000968 CN(C)c1ccc(cc1)C2NCC(CSc3nc4ccccc4s3)O2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L23 mock treatment -0.0016 -0.00162 -0.22 0.0036 0.00362 0.53 0.219 0.3823 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 L24 positive control -0.0906 -0.0906 -12.26 -0.0924 -0.0924 -13.5 -18.2181 -0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M01 compound treatment -0.0046 -0.00462 -0.63 -0.0024 -0.00238 -0.35 -0.6881 -0.9616 1453808 TimTec1_000969 O=C(CC(c1ccccc1)c2ccccc2)NC3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M02 compound treatment 0.0373 0.0373 5.05 0.0156 0.0156 2.28 5.1833 0.9354 1706729 TimTec1_000970 Cc1csc(NC(=O)CSc2nc(ccc2C#N)C3(CC4CC5CC(C4)C3)C5)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M03 compound treatment 0.0074 0.00743 1.01 0.0056 0.00562 0.82 1.2919 0.9949 1282202 TimTec1_000971 CC1CN(CC(C)O1)S(=O)(=O)c2cccc(c2)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M04 compound treatment -0.0037 -0.00369 -0.5 6.0E-4 6.01E-4 0.09 -0.2912 -0.574 3082794 TimTec1_000972 Nc1ccc(Cc2ccc(N)c(C#N)c2)cc1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M05 compound treatment -0.0037 -0.00369 -0.5 -4.0E-4 -3.99E-4 -0.06 -0.3945 -0.7843 3209479 TimTec1_000973 FC(F)(F)c1cc(nc2c(cnn12)C(=O)NCC=C)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M06 compound treatment 0.0033 0.00331 0.45 -4.0E-4 -3.99E-4 -0.06 0.2756 0.6099 1356106 TimTec1_000974 CN(C)c1cc(O)c(C(=S)Nc2ccccc2)c(c1)N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M07 compound treatment -0.0026 -0.00262 -0.35 0.0036 0.00362 0.53 0.1232 0.1935 1632278 TimTec1_000975 CC(Sc1ncnc2[nH]cnc12)c3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M08 compound treatment 0.0073 0.00736 1.0 0.0136 0.0136 1.99 2.1097 0.949 3082797 TimTec1_000976 COc1ccc(/C=N/c2ccccc2C(=O)O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M09 compound treatment 0.0044 0.00438 0.59 0.0106 0.0106 1.55 1.5145 0.9132 3209480 TimTec1_000977 Cc1ccccc1OCCNC(=O)c2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M10 compound treatment 0.0024 0.00238 0.32 0.0066 0.00663 0.97 0.9128 0.8941 1332157 TimTec1_000978 COc1ccc(NC(=O)c2cccc(C)c2)c(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M11 compound treatment 0.0064 0.00638 0.86 0.0126 0.0126 1.84 1.9125 0.9405 3209481 TimTec1_000979 NNC(=O)CCCSc1nc2ccccc2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M12 compound treatment 0.0054 0.00538 0.73 0.0046 0.00463 0.68 0.9934 0.9993 3082799 TimTec1_000980 Cc1ccccc1C(=O)NC#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M13 compound treatment -0.0096 -0.00962 -1.3 -0.0104 -0.0104 -1.52 -1.9953 -0.9971 1494508 TimTec1_000981 Cc1ccc(NC(=O)n2ccnc2)cc1NC(=O)n3ccnc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M14 compound treatment -0.0416 -0.0416 -5.63 -0.0424 -0.0424 -6.19 -8.3618 -0.9989 1306757 TimTec1_000982 CN(C1CCCCC1)S(=O)(=O)c2cc(Cl)ccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M15 compound treatment 0.0014 0.00141 0.19 0.0016 0.00162 0.24 0.3024 0.9943 3082802 TimTec1_000983 COc1ccc(/C=N/c2ccc(Br)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M16 compound treatment -0.0257 -0.0257 -3.48 -0.0264 -0.0264 -3.86 -5.1867 -0.9987 1154044 TimTec1_000984 COc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M17 compound treatment 3.0E-4 3.09E-4 0.04 0.0056 0.0056 0.82 0.6083 0.7423 3082804 TimTec1_000985 Fc1ccc(/C=N/c2ccc3ccccc3c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M18 compound treatment -7.0E-4 -6.91E-4 -0.09 0.0026 0.0026 0.38 0.2026 0.5177 1441763 TimTec1_000986 CCOC(=O)c1ccc(NC(=O)c2ccco2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M19 compound treatment 0.0064 0.00641 0.87 6.0E-4 6.01E-4 0.09 0.6756 0.7747 1358509 TimTec1_000987 CN1CCc2nc3sc(C(=O)C(C)(C)C)c(N)c3cc2C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M20 compound treatment -0.0086 -0.00862 -1.17 -0.0074 -0.00738 -1.08 -1.5876 -0.9992 1432076 TimTec1_000988 Clc1ccc(NC(=O)CCN2CCCCC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M21 compound treatment 0.0054 0.00538 0.73 0.0046 0.00463 0.68 0.9934 0.9993 1556893 TimTec1_000989 CCOC(=O)c1cnn(c1NC(=O)C(C)(C)C)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M22 compound treatment -0.0056 -0.00559 -0.76 -0.0054 -0.0054 -0.79 -1.093 -0.9998 3209482 TimTec1_000990 C[C@]1(O)NC(=C(C#N)C(C1[n+]2ccccc2)c3ccc(Cl)cc3)S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M23 mock treatment 0.0014 0.00138 0.19 -0.0024 -0.00238 -0.35 -0.1138 -0.2883 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 M24 positive control -0.0917 -0.0917 -12.41 -0.0934 -0.0934 -13.65 -18.4267 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N01 compound treatment 0.0214 0.0214 2.9 0.0216 0.0216 3.16 4.2811 0.9991 1633893 TimTec1_000991 Oc1cccc(c1)C2=NC(=O)c3ccccc3Nc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N02 compound treatment 0.0014 0.00138 0.19 -0.0034 -0.00337 -0.49 -0.216 -0.4103 1083978 TimTec1_000992 CCOC(=O)Nc1ccc(Cl)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N03 compound treatment -0.0156 -0.0156 -2.11 -0.0194 -0.0194 -2.83 -3.4966 -0.9895 1379055 TimTec1_000993 CC(=O)OC1C2CCC1C(CC2)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N04 compound treatment 0.0034 0.00338 0.46 0.0016 0.00162 0.24 0.491 0.953 1041245 TimTec1_000994 NNC(=O)CCc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N05 compound treatment -0.0227 -0.0227 -3.07 -0.0224 -0.0224 -3.27 -4.4862 -0.9995 1709635 TimTec1_000995 O=C(Nc1ccccc1)OC2C3CCCC2C(CC3)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N06 compound treatment -0.0156 -0.0156 -2.11 -0.0094 -0.00938 -1.37 -2.4614 -0.9781 1189065 TimTec1_000996 Cc1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N07 compound treatment -0.0066 -0.00662 -0.9 -4.0E-4 -3.79E-4 -0.06 -0.6729 -0.7494 1163480 TimTec1_000997 CC(=O)NC1C(=O)N(Cc2ccccc2)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N08 compound treatment -0.023 -0.023 -3.11 -0.013 -0.013 -1.9 -3.5438 -0.9719 1111758 TimTec1_000998 Nc1ccc(cc1)c2nc3ccccc3[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N09 compound treatment 4.0E-4 3.89E-4 0.05 0.0066 0.00663 0.97 0.7224 0.7445 1140426 TimTec1_000999 CN(Cc1ccccc1)C(=O)c2cccc(c2)C(=O)N(C)Cc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N10 compound treatment -0.0056 -0.00559 -0.76 0.0046 0.0046 0.67 -0.0598 -0.0591 1327404 TimTec1_001000 COc1ccc(cc1)C(=O)NC(c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N11 compound treatment 0.0024 0.00238 0.32 0.0086 0.00863 1.26 1.1195 0.8601 3209483 TimTec1_001001 COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)C)NC(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N12 compound treatment -0.0207 -0.0207 -2.8 -0.0214 -0.0214 -3.13 -4.1915 -0.9985 1566798 TimTec1_001002 CCC(CC)(CN(C)C)OC(=O)c1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N13 compound treatment 0.0024 0.00238 0.32 0.0046 0.00462 0.68 0.7052 0.9427 3209484 TimTec1_001003 CCCN1CC2(COC)CC[C@H](OC)[C@]3(CC[C@H](COC)[C@@H](O)C[C@@](C)(O)C4(O)[C@@H](OC)[C@@H]32)[C@@H]14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N14 compound treatment -0.0176 -0.0176 -2.38 -0.0194 -0.0194 -2.83 -3.6881 -0.9962 3082877 TimTec1_001004 Clc1ccc(/C=N/c2ccccn2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N15 compound treatment 0.0073 0.00736 1.0 0.0156 0.0156 2.28 2.3163 0.9311 3082878 TimTec1_001005 OC(=O)C(CC(=O)c1ccc(cc1)C2CCCCC2)N3CCN(CC3)c4cccc(Cl)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N16 compound treatment 0.0034 0.00338 0.46 0.0066 0.00662 0.97 1.0075 0.9415 1649522 TimTec1_001006 O=C1NC(=O)C(CC2CCCN3CCCCC23)C(=O)N1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N17 compound treatment 0.0053 0.00536 0.73 0.0036 0.00362 0.53 0.8871 0.988 3209485 TimTec1_001007 CN(C)/C=N/c1n[nH]c(Nc2ccc(C)c(C)c2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N18 compound treatment -0.0076 -0.00762 -1.03 -0.0124 -0.0124 -1.81 -2.0105 -0.9644 1153859 TimTec1_001008 C[N+]12CCCCC2C(CN3C(=O)c4ccccc4C3=O)CCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N19 compound treatment 0.0024 0.00239 0.32 -4.0E-4 -3.74E-4 -0.05 0.1901 0.5794 3082882 TimTec1_001009 CC(=O)NCCOc1ccc(cc1)C2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N20 compound treatment -6.0E-4 -5.91E-4 -0.08 6.0E-4 6.01E-4 0.09 0.0055 0.0467 1577050 TimTec1_001010 CCc1ccc(cc1)C2C(=C(C)NC3=C2C(=O)CC(C)(C)C3)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N21 compound treatment 0.0054 0.00538 0.73 0.0016 0.00163 0.24 0.6834 0.892 3082884 TimTec1_001011 COC(=O)c1ccccc1N(C)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N22 compound treatment -0.004 -0.00399 -0.54 0.002 0.002 0.29 -0.1753 -0.2853 3209486 TimTec1_001012 CN(C)c1ccc(cc1)C2NCC(CSc3nc(cc(c3C#N)C(F)(F)F)c4cccs4)O2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N23 mock treatment 0.0014 0.00138 0.19 -0.0024 -0.00238 -0.35 -0.1138 -0.2883 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 N24 positive control -0.0896 -0.0896 -12.13 -0.0924 -0.0924 -13.5 -18.1224 -0.9986 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O01 compound treatment -0.0147 -0.0147 -1.99 -0.0144 -0.0144 -2.1 -2.8939 -0.9996 1716121 TimTec1_001013 Clc1ccc(NC(=O)CC(c2ccccc2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O02 compound treatment -0.0279 -0.0279 -3.78 -0.0294 -0.0294 -4.3 -5.7072 -0.9979 3209487 TimTec1_001014 CCOC(=O)C(C)Sc1nc(ccc1C#N)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O03 compound treatment 0.0014 0.00138 0.19 6.0E-4 6.21E-4 0.09 0.1962 0.945 1595818 TimTec1_001015 O=S(=O)(NC1CCCCC1)c2cccc(c2)c3nnc(o3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O04 compound treatment 0.0014 0.00138 0.19 -4.0E-4 -3.69E-4 -0.05 0.0939 0.4832 1004440 TimTec1_001016 COC(=O)c1ccc(cc1)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O05 compound treatment 0.0024 0.00238 0.32 -4.0E-4 -3.79E-4 -0.06 0.1886 0.5771 1455776 TimTec1_001017 OC(=O)CCC(=O)Nc1ccc(Cc2ccncc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O06 compound treatment 0.0014 0.00138 0.19 0.0016 0.00162 0.24 0.2995 0.9931 3082886 TimTec1_001018 COC1OC(C)C(OCc2ccccc2)C(O)C1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O07 compound treatment -0.0026 -0.00262 -0.35 0.0026 0.00263 0.38 0.021 0.0401 1682147 TimTec1_001019 CN(C)C(=O)CSc1nnc(N)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O08 compound treatment 0.0014 0.00138 0.19 -0.0014 -0.00138 -0.2 -0.0104 -0.038 3082888 TimTec1_001020 OC(=O)c1ccccc1/N=C/c2ccccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O09 compound treatment 0.0063 0.00631 0.85 0.0016 0.0016 0.23 0.7694 0.8688 1398146 TimTec1_001021 O=C(CC1c2ccccc2Oc3ccccc13)Nc4ccccn4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O10 compound treatment -6.0E-4 -6.21E-4 -0.08 0.0046 0.00463 0.68 0.419 0.6146 3082890 TimTec1_001022 CCN(c1cccc(C)c1)c2ccccc2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O11 compound treatment -6.0E-4 -6.11E-4 -0.08 -4.0E-4 -3.69E-4 -0.05 -0.0966 -0.9786 3209488 TimTec1_001023 NC1=NN(C(=O)C1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O12 compound treatment 4.0E-4 3.79E-4 0.05 -0.0014 -0.00137 -0.2 -0.1051 -0.509 1608079 TimTec1_001024 COc1ccc(cc1)C(=O)N(CC#N)CC#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O13 compound treatment -6.0E-4 -6.11E-4 -0.08 0.0036 0.00362 0.53 0.3156 0.5895 1340354 TimTec1_001025 CC(=O)Nc1ccc(cc1)S(=O)(=O)CCO 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O14 compound treatment -0.0157 -0.0157 -2.12 -0.0154 -0.0154 -2.25 -3.093 -0.9996 1049845 TimTec1_001026 O=S(=O)(N1CCN(CC1)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O15 compound treatment 0.0582 0.0582 7.88 0.049 0.049 7.16 10.6347 0.9989 3209489 TimTec1_001027 CC(=O)Nc1ccc(/N=C/c2cccc3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O16 compound treatment -0.0627 -0.0627 -8.49 -0.0604 -0.0604 -8.82 -12.2413 -0.9998 1685172 TimTec1_001028 CCc1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O17 compound treatment 0.0343 0.0343 4.64 0.0236 0.0236 3.45 5.7226 0.9893 1709515 TimTec1_001029 CC(NC(=O)c1sc2nc(C)cc(C)c2c1N)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O18 compound treatment -0.0127 -0.0127 -1.72 -0.0164 -0.0164 -2.4 -2.9091 -0.9867 3209490 TimTec1_001030 NC1=C(C#N)C(c2cccc(F)c2)n3c(=O)/c(=C\c4cccc(F)c4)/sc3=C1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O19 compound treatment 3.0E-4 3.09E-4 0.04 -0.0014 -0.0014 -0.2 -0.1149 -0.5508 1220431 TimTec1_001031 Cc1ccc(o1)C2C(=C(N)Oc3c2c(=O)oc4ccccc34)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O20 compound treatment -0.0266 -0.0266 -3.6 -0.0274 -0.0274 -4.0 -5.3762 -0.9986 3209602 TimTec1_001032 CC1(C)NCCC21C(=O)N(Cc3ccccc3)c4ccccc42 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O21 compound treatment -0.0057 -0.00569 -0.77 -0.0084 -0.0084 -1.23 -1.4125 -0.9748 1707435 TimTec1_001033 CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc3CCCCc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O22 compound treatment 0.0014 0.00136 0.18 0.0026 0.0026 0.38 0.3988 0.9446 1398816 TimTec1_001034 NC1=C(C#N)C(c2ccoc2)c3c([nH]nc3O1)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O23 mock treatment -0.0026 -0.00262 -0.35 -0.0064 -0.00637 -0.93 -0.9089 -0.9126 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 O24 positive control -0.0907 -0.0907 -12.28 -0.0934 -0.0934 -13.65 -18.331 -0.9986 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P01 compound treatment -0.0016 -0.00162 -0.22 -0.0024 -0.0024 -0.35 -0.403 -0.9745 1265807 TimTec1_001035 O=c1cc(c2ccccc2)n(cn1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P02 compound treatment 0.0024 0.00238 0.32 0.0016 0.00163 0.24 0.3963 0.989 3209603 TimTec1_001036 CN1C2C(N=C1OCC=C)N(C)C(=O)N(C)C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P03 compound treatment -0.0036 -0.00362 -0.49 -0.0064 -0.00638 -0.93 -1.0056 -0.955 1404718 TimTec1_001037 COc1cc(ccc1O)C2OCC3C(C)C=C(C)C2C3C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P04 compound treatment -0.0056 -0.00562 -0.76 -0.0074 -0.00737 -1.08 -1.2994 -0.9856 3082971 TimTec1_001038 CN1CN(C(=C1)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P05 compound treatment 0.0213 0.0213 2.88 0.0176 0.0176 2.57 3.8583 0.9984 1591413 TimTec1_001039 CC1C=C(C)C2C(C)C1(COC(=O)Nc3ccccc3)COC2c4cccnc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P06 compound treatment 4.0E-4 3.79E-4 0.05 -0.0024 -0.00238 -0.35 -0.2095 -0.5962 1353881 TimTec1_001040 C=CCC1(C2CCCC2)C(=O)NC(=O)NC1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P07 compound treatment 0.0213 0.0213 2.88 0.0106 0.0106 1.55 3.1351 0.9575 3082974 TimTec1_001041 N(=c/1\[nH]n(c[n+]1c2ccccc2)c3ccccc3)\c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P08 compound treatment -0.0017 -0.00169 -0.23 -0.0044 -0.0044 -0.64 -0.6163 -0.9033 1117800 TimTec1_001042 Nc1ccc2oc(nc2c1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P09 compound treatment -0.011 -0.011 -1.49 -0.01 -0.01 -1.46 -2.0851 -1.0 3209604 TimTec1_001043 CC1C2C(O)C3C(N(C)C)C(=C(C(=O)N)C(=O)C3(O)C(=C2Cc4c(O)cccc14)O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P10 compound treatment 3.0E-4 3.09E-4 0.04 0.0016 0.0016 0.23 0.195 0.8207 1446940 TimTec1_001044 CCOc1ccc(cc1)C(=O)NC2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P11 compound treatment -0.026 -0.026 -3.52 -0.022 -0.022 -3.21 -4.7608 -0.999 3082976 TimTec1_001045 FC(F)(F)c1cccc(/N=C/c2ccccc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P12 compound treatment -0.0056 -0.00564 -0.76 -0.0044 -0.00438 -0.64 -0.9924 -0.9961 3209605 TimTec1_001046 CC[N+](C)(CC)C/C=C\1/COCO1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P13 compound treatment -6.0E-4 -6.16E-4 -0.08 -0.0054 -0.00537 -0.78 -0.6136 -0.7779 1357190 TimTec1_001047 COc1ccc(CC(=O)N(CC#N)CC#N)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P14 compound treatment -0.0027 -0.00269 -0.36 -0.0044 -0.0044 -0.64 -0.7121 -0.9638 3082979 TimTec1_001048 C1OCc2cccc(/C=N/c3nccs3)c2O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P15 compound treatment 0.0104 0.0104 1.41 0.0086 0.0086 1.26 1.8851 0.9984 3209606 TimTec1_001049 Cc1cc(C)nc(SCc2nc3ccccc3c(=O)n2c4ccc(cc4)C(F)(F)F)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P16 compound treatment -0.0016 -0.00159 -0.22 -0.0074 -0.0074 -1.08 -0.9167 -0.8316 2110705 TimTec1_001050 CN(C)c1ccc(/C=N/CC2CCCN3CCCCC23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P17 compound treatment 0.0024 0.00238 0.32 -0.0024 -0.00237 -0.35 -0.017 -0.0359 3082982 TimTec1_001051 OC(=O)C(CC(=O)c1ccc(Br)cc1)NCCc2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P18 compound treatment -0.0127 -0.0127 -1.72 -0.0104 -0.0104 -1.52 -2.2892 -0.9981 3209607 TimTec1_001052 OC(=O)c1cc(/C=N/c2ccc(cc2)S(=O)(=O)NC3NC=CS3)c4OCOCc4c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P19 compound treatment -0.0036 -0.00362 -0.49 -0.0024 -0.00238 -0.35 -0.5924 -0.9858 1482831 TimTec1_001053 CN(c1cccc2cccnc12)S(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P20 compound treatment -0.0046 -0.00462 -0.63 -0.0084 -0.00838 -1.22 -1.308 -0.9514 1207395 TimTec1_001054 CC(C)COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P21 compound treatment 0.0144 0.0144 1.95 0.0166 0.0166 2.43 3.0945 0.9942 3082984 TimTec1_001055 Cn1c(S)nc2sc3CC(CCc3c2c1=O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P22 compound treatment -0.0026 -0.00259 -0.35 -0.0014 -0.0014 -0.2 -0.3925 -0.967 3209608 TimTec1_001056 CCN(CC)C(=S)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P23 mock treatment -0.0066 -0.00664 -0.9 -0.0064 -0.00637 -0.93 -1.2937 -0.9999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2065 P24 positive control -0.0906 -0.0906 -12.26 -0.0934 -0.0934 -13.65 -18.3214 -0.9986 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A01 compound treatment -0.0148 -0.0148 -2.0 -0.0182 -0.0173 -2.53 -3.2063 -0.9933 3082958 TimTec1_001761 O=C1C(=Cc2cccnc2)C(=O)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A02 compound treatment 0.0092 0.00925 1.25 0.0078 0.00869 1.27 1.7831 1.0 3209101 TimTec1_001762 COc1ccc2S/C(=C/3\OC(=S)N(C)C3=O)/N(C)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A03 compound treatment -0.0838 -0.0838 -11.34 0.0178 0.0187 2.73 -6.092 -0.5221 1919999 TimTec1_001763 Cc1cc(Br)c(c(Br)c1)S(=O)(=O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A04 compound treatment 0.0022 0.00225 0.31 -2.0E-4 6.86E-4 0.1 0.2865 0.8925 1199633 TimTec1_001764 NS(=O)(=O)c1ccc(NC(=O)COc2ccc(F)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A05 compound treatment 0.0103 0.0103 1.39 0.0098 0.0107 1.56 2.0892 0.9984 1313236 TimTec1_001765 Cc1ccc(OCC(=O)O)c(c1)c2ccno2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A06 compound treatment 0.0083 0.00825 1.12 0.0098 0.0107 1.56 1.894 0.9865 1074315 TimTec1_001766 Cc1ccc(cc1)c2nc3ccccc3c(=O)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A07 compound treatment 0.079 0.079 10.7 0.037 0.0379 5.53 11.4758 0.953 1096423 TimTec1_001767 COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A08 compound treatment -0.0208 -0.0208 -2.82 -0.0232 -0.0223 -3.26 -4.2972 -0.9973 3209102 TimTec1_001768 Cc1ccc(s1)C(=O)CSCC(=O)Nc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A09 compound treatment -0.0258 -0.0258 -3.49 -0.0152 -0.0143 -2.09 -3.9493 -0.97 1239893 TimTec1_001769 CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccccc2)(c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A10 compound treatment -0.0188 -0.0188 -2.54 -0.0152 -0.0143 -2.09 -3.2793 -0.9953 1315182 TimTec1_001770 Cc1cccc(n1)C2Nc3ccccc3C(=O)N2CCc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A11 compound treatment 0.0403 0.0403 5.46 0.0539 0.0548 8.0 9.5172 0.9826 1522752 TimTec1_001771 COc1ccccc1c2oc3ccccc3c(=O)c2OC(=O)c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A12 compound treatment 0.0103 0.0103 1.39 0.0108 0.0117 1.71 2.1926 0.995 1519057 TimTec1_001772 CC(NC(=O)COc1ccccc1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A13 compound treatment 0.0603 0.0603 8.16 0.0508 0.0517 7.55 11.1115 0.9992 3082964 TimTec1_001773 COC(=O)c1sc2nc(C)cc(c2c1N)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A14 compound treatment 0.0073 0.00725 0.98 0.0078 0.00865 1.26 1.5876 0.9922 1723203 TimTec1_001774 NNC(=O)C(O)c1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A15 compound treatment 0.028 0.028 3.79 0.0649 0.0658 9.61 9.4763 0.9172 3209103 TimTec1_001775 COc1ccc(/C=C\2/SC(=S)NC2=O)cc1COc3ccc(F)cc3F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A16 compound treatment 0.0073 0.00725 0.98 0.0068 0.00765 1.12 1.4842 0.9979 1432060 TimTec1_001776 NNC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A17 compound treatment 0.0513 0.0513 6.95 0.0428 0.0437 6.38 9.4234 0.9991 1236095 TimTec1_001777 COc1ccc(cc1)c2cc([nH]c(=S)c2C#N)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A18 compound treatment -0.0057 -0.00575 -0.78 -0.0052 -0.00435 -0.64 -1.0 -0.995 1129328 TimTec1_001778 COc1ccccc1CCNC(=O)c2ccc(COc3ccccc3Cl)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A19 compound treatment -0.0057 -0.0057 -0.77 -2.0E-4 6.76E-4 0.1 -0.4755 -0.6116 3083042 TimTec1_001779 Oc1ccc(Br)cc1/C=N/n2cnc3sc4CCCCc4c3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A20 compound treatment 0.0113 0.0113 1.53 0.0128 0.0137 2.0 2.4949 0.9913 1178649 TimTec1_001780 COc1ccc(NC(=O)c2ccc(CSc3ccccn3)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A21 compound treatment 0.0043 0.00425 0.58 0.0048 0.00569 0.83 0.9946 0.984 1547489 TimTec1_001781 CCOC(=O)COc1ccc(Br)cc1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A22 compound treatment 0.0063 0.00625 0.85 0.0078 0.00869 1.27 1.496 0.9806 3209104 TimTec1_001782 CC(C)(C)S(=O)(=O)c1ccccc1/C=N/O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A23 mock treatment 0.0063 0.00625 0.85 0.0038 0.00469 0.68 1.0827 0.9945 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 A24 positive control -0.0888 -0.0888 -12.02 -0.0912 -0.0903 -13.2 -17.832 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B01 compound treatment 0.0032 0.00325 0.44 0.0018 0.00269 0.39 0.5889 0.9983 3083046 TimTec1_001783 N/C(=N\O)/C(=O)Nc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B02 compound treatment 0.0092 0.00925 1.25 0.0078 0.00869 1.27 1.7831 1.0 1679359 TimTec1_001784 OC(=O)CCCN1C(=O)CSC1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B03 compound treatment 0.0063 0.00625 0.85 0.0048 0.00569 0.83 1.186 1.0 3209105 TimTec1_001785 CC(c1cc(Cl)ccc1[N+]#[C-])S(=O)(=O)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B04 compound treatment 0.0103 0.0103 1.39 0.0098 0.0107 1.56 2.0903 0.9984 1620877 TimTec1_001786 CC(C)(C)c1nc(C#N)c(o1)N2CCC(CC2)C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B05 compound treatment -8.0E-4 -7.97E-4 -0.11 -0.0052 -0.00435 -0.64 -0.5261 -0.8154 1533552 TimTec1_001787 CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCC2=CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B06 compound treatment -0.0288 -0.0288 -3.9 -0.0302 -0.0293 -4.28 -5.7863 -0.9989 3083049 TimTec1_001788 Brc1ccc2C(C#N)C(C=Cc2c1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B07 compound treatment 0.0012 0.0012 0.16 8.0E-4 0.00168 0.24 0.2883 0.9804 1606872 TimTec1_001789 CCOC(=O)C1=C(C)N(C(=C(C#N)C1c2ccc(Br)cc2)N)c3nonc3NC(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B08 compound treatment 0.047 0.047 6.36 0.039 0.0399 5.83 8.6192 0.999 3083051 TimTec1_001790 O=C(NC1=SC2=C(CCCC2)C1C#N)c3cccnc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B09 compound treatment 0.0063 0.00625 0.85 0.0068 0.00769 1.12 1.3926 0.9903 3209106 TimTec1_001791 CCOC(=O)c1c(N)c[nH]c1NCc2ccc(Cl)nc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B10 compound treatment 0.0565 0.0565 7.65 0.0288 0.0297 4.34 8.4748 0.9638 3209225 TimTec1_001792 Cc1c(/C=C/2\S/C(=N/c3ccccc3)/N(C4CCCC4)C2=O)c5ccccc5n1CC(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B11 compound treatment 0.0062 0.0062 0.84 0.0048 0.00568 0.83 1.1802 1.0 1450803 TimTec1_001793 CCN(CC)c1nc2ccccc2c(=O)n1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B12 compound treatment 0.0063 0.00625 0.85 0.0058 0.00669 0.98 1.2893 0.9975 3083054 TimTec1_001794 COc1ccc(cc1)c2nn(CN3CCOCC3)c(=S)[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B13 compound treatment 0.0063 0.0063 0.85 0.0058 0.00668 0.98 1.2931 0.9978 1437460 TimTec1_001795 Cc1nn(c2SC(=C3C(c12)c4ccccc4OC3=O)N)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B14 compound treatment 0.0343 0.0343 4.64 0.0338 0.0347 5.07 6.8662 0.9991 1123272 TimTec1_001796 CSc1nc2ccc(cc2s1)S(=O)(=O)N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B15 compound treatment -0.014 -0.014 -1.89 -0.023 -0.0221 -3.23 -3.6256 -0.9676 3209226 TimTec1_001797 CC1CS/C(=C(/C(=O)O)\C(=O)/C=C/c2cccc(O)c2)/S1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B16 compound treatment -0.0497 -0.0497 -6.73 -0.0472 -0.0463 -6.77 -9.5433 -1.0 1179029 TimTec1_001798 C(Cn1c(CSc2nc3ccccc3o2)nc4ccccc14)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B17 compound treatment 0.0043 0.0043 0.58 0.0068 0.00768 1.12 1.2049 0.9534 3209227 TimTec1_001799 OC(=O)C(Cc1c[nH]cn1)NC2CNN=C2c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B18 compound treatment 0.002 0.002 0.27 0.013 0.0139 2.03 1.6253 0.7946 3209228 TimTec1_001800 Cc1ccc(cc1)C2=NNC(S2)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B19 compound treatment -0.0038 -0.0038 -0.51 -0.0072 -0.00632 -0.92 -1.0169 -0.9617 1431685 TimTec1_001801 Fc1cccc(Cl)c1c2nc(=S)[nH]c3[nH]c(=S)[nH]c(=S)c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B20 compound treatment 0.0013 0.00125 0.17 0.0028 0.00369 0.54 0.5008 0.8869 1251757 TimTec1_001802 Fc1ccc(CSc2ccccc2C(=O)NC3CC3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B21 compound treatment 0.0293 0.0293 3.97 0.0288 0.0297 4.34 5.871 0.999 3209229 TimTec1_001803 NC(=O)c1c(NC(=S)NC(=O)c2ccccc2Cl)sc3CCCCc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B22 compound treatment -0.0038 -0.0038 -0.51 0.0148 0.0157 2.29 1.2561 0.5351 1601676 TimTec1_001804 O=C(COc1ccccc1)Nc2ccc(cc2)C(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B23 mock treatment 0.0013 0.00125 0.17 0.0018 0.00269 0.39 0.3974 0.9296 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 B24 positive control -0.0888 -0.0888 -12.02 -0.0892 -0.0883 -12.91 -17.6254 -0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C01 compound treatment 0.0113 0.0113 1.53 0.0108 0.0117 1.71 2.2883 0.9985 1124602 TimTec1_001805 CCCC(=O)CC(C1C(=O)c2ccccc2C1=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C02 compound treatment -0.0047 -0.00475 -0.64 0.0068 0.00769 1.12 0.3397 0.2625 1456543 TimTec1_001806 NC(=S)Nc1ccc(cc1)S(=O)(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C03 compound treatment -0.0258 -0.0258 -3.49 -0.0462 -0.0453 -6.62 -7.1521 -0.9553 3083139 TimTec1_001807 CN(C(=S)SCc1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C04 compound treatment 0.0122 0.0122 1.65 0.0258 0.0267 3.9 3.9242 0.927 3209230 TimTec1_001808 COc1ccc(cc1)C2NNC(=S)S2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C05 compound treatment 0.165 0.165 22.34 0.16 0.161 23.51 32.416 0.9997 1627479 TimTec1_001809 Clc1ccc2occ(c3nc4ccccc4[nH]3)c(=O)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C06 compound treatment 0.0103 0.0103 1.39 0.0108 0.0117 1.71 2.1926 0.995 1585678 TimTec1_001810 CCCC(Nc1cc(Cl)cc(Cl)c1)n2nnc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C07 compound treatment 0.0033 0.0033 0.45 0.0018 0.00268 0.39 0.5926 0.9978 1693611 TimTec1_001811 COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C08 compound treatment 0.0083 0.00825 1.12 0.0068 0.00769 1.12 1.5841 1.0 1333990 TimTec1_001812 COc1c2COC(=O)c2c(CSc3nnnn3c4ccccc4)c(OC)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C09 compound treatment -0.0168 -0.0168 -2.27 -0.0182 -0.0173 -2.53 -3.3978 -0.9986 1282090 TimTec1_001813 COc1cc2ccc(=O)oc2c(OC(=O)C)c1OC(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C10 compound treatment -0.0408 -0.0408 -5.52 -0.0292 -0.0283 -4.14 -6.8316 -0.9899 1488752 TimTec1_001814 O=C(CSc1nnnn1Cc2ccccc2)Nc3ccccc3Oc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C11 compound treatment -0.0437 -0.0437 -5.92 -0.0272 -0.0263 -3.85 -6.9026 -0.9783 3083144 TimTec1_001815 Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C3SCCS3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C12 compound treatment -0.0047 -0.0047 -0.64 0.0058 0.00668 0.98 0.2401 0.2062 1118830 TimTec1_001816 CCc1ccc(OCC(=O)Nc2nnc[nH]2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C13 compound treatment 0.0073 0.00725 0.98 0.0068 0.00769 1.12 1.4884 0.9978 1376257 TimTec1_001817 OC(=O)C1CCCCC1C(=O)Nc2ccc3OCCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C14 compound treatment 0.0083 0.00825 1.12 0.0088 0.00965 1.41 1.7866 0.9934 1783811 TimTec1_001818 CCCc1cc(=O)nc(SCC(=O)N)[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C15 compound treatment 0.0073 0.00725 0.98 0.0068 0.00765 1.12 1.4842 0.9979 1028427 TimTec1_001819 NC(Cc1ccccc1F)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C16 compound treatment 0.0083 0.00825 1.12 0.0088 0.00969 1.42 1.7907 0.9932 1545473 TimTec1_001820 COc1ccccc1OCc2ccc(o2)C(=O)NCC(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C17 compound treatment 0.0063 0.00625 0.85 0.0078 0.00869 1.27 1.496 0.9806 3209231 TimTec1_001821 O=C1C2NN=CC2C(=O)N1Cc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C18 compound treatment 0.0013 0.0013 0.18 -0.0022 -0.00132 -0.19 -0.0121 -0.0461 1165247 TimTec1_001822 CC1Cc2ccccc2N1C(=O)Nc3ccc(Cl)c(Cl)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C19 compound treatment 0.0063 0.00625 0.85 0.0058 0.00669 0.98 1.2893 0.9975 1627796 TimTec1_001823 COC(=O)c1ccc(CN2CCN(CC2)c3ccccc3OC)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C20 compound treatment 0.0073 0.00725 0.98 0.0058 0.00665 0.97 1.3809 1.0 1491738 TimTec1_001824 O=C(N1CCOCC1)c2ccc(CSc3ncccn3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C21 compound treatment 0.002 0.002 0.27 0.003 0.00388 0.57 0.5922 0.9432 3209232 TimTec1_001825 CN(C)c1ccc(/C=C/C(=O)C(=C2SCCS2)C(=O)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C22 compound treatment 0.0043 0.00425 0.58 -2.0E-4 6.86E-4 0.1 0.478 0.8179 3083151 TimTec1_001826 CCN(CC)S(=O)(=O)c1ccccc1/C=N/O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C23 mock treatment -0.0037 -0.00375 -0.51 -0.0012 -3.14E-4 -0.05 -0.3911 -0.768 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 C24 positive control -0.0868 -0.0868 -11.75 -0.0892 -0.0883 -12.91 -17.434 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D01 compound treatment 0.0062 0.0062 0.84 0.0058 0.00669 0.98 1.2845 0.9972 3209233 TimTec1_001827 CC(Oc1ccc(C)cc1)n2ccc3CCCCc32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D02 compound treatment 0.0073 0.0073 0.99 0.0068 0.00768 1.12 1.4921 0.998 1189402 TimTec1_001828 CN(C)CCCN1C(C(=C(O)C1=O)C(=O)c2cccs2)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D03 compound treatment -0.0228 -0.0228 -3.09 -0.0322 -0.0313 -4.58 -5.4185 -0.9816 1710381 TimTec1_001829 Cc1ccc(cc1)S(=O)(=O)C(CC=C)c2cc(Cl)ccc2N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D04 compound treatment 0.0043 0.0043 0.58 8.0E-4 0.00168 0.24 0.585 0.9259 3209234 TimTec1_001830 Cc1ccc2nc(NCc3cccnc3)c(/C=N/Cc4cccnc4)c(=O)n2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D05 compound treatment 0.0143 0.0143 1.94 0.0118 0.0127 1.85 2.6788 0.9998 1327331 TimTec1_001831 O=C1N(C(=O)c2ccccc12)c3ccc(C#N)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D06 compound treatment 0.0222 0.0222 3.01 0.0198 0.0207 3.02 4.2615 1.0 1663256 TimTec1_001832 CCc1c(C)sc(NC(=O)c2cccs2)c1C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D07 compound treatment 0.0182 0.0182 2.46 0.0188 0.0197 2.87 3.7753 0.9971 3209235 TimTec1_001833 CC(=O)/N=C/1\NC(=O)\C(=C\c2ccc(o2)c3ccc4C(=O)OCc4c3)\S1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D08 compound treatment -0.0148 -0.0148 -2.0 -0.0112 -0.0103 -1.51 -2.4831 -0.9902 1576966 TimTec1_001834 CCOc1ccc2nc3c(=O)[nH]c(=O)nc3[nH]c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D09 compound treatment 0.0063 0.0063 0.85 0.0048 0.00568 0.83 1.1898 0.9999 3209236 TimTec1_001835 CC1(C)COC(=N1)/C=C(\O)/c2ccncc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D10 compound treatment 0.0043 0.00425 0.58 0.0028 0.00369 0.54 0.7879 0.9994 3082165 TimTec1_001836 Cc1ccc(cc1)/C(=N/O)/N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D11 compound treatment 0.0053 0.00525 0.71 0.0038 0.00469 0.68 0.987 0.9998 1734335 TimTec1_001837 Cc1cccc(c1)N2CCN(CC(O)CN3C(=O)c4ccccc4C3=O)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D12 compound treatment 0.0283 0.0283 3.83 0.0448 0.0457 6.67 7.4284 0.9653 1573706 TimTec1_001838 Clc1cccc2cccc(c12)S(=O)(=O)Nc3ccc(OCC(=O)N4CCOCC4)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D13 compound treatment -0.0498 -0.0498 -6.74 -0.0542 -0.0533 -7.79 -10.2761 -0.9974 1609998 TimTec1_001839 CN(C)CCCn1c(N)c(c2nc3ccccc3[nH]2)c4nc(C#N)c(C#N)nc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D14 compound treatment 0.0043 0.00425 0.58 0.0068 0.00769 1.12 1.2012 0.9518 3082168 TimTec1_001840 Clc1cc(C#N)ccc1CSc2ccccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D15 compound treatment 0.0043 0.00425 0.58 0.0028 0.00369 0.54 0.7879 0.9994 1310660 TimTec1_001841 OC(=O)c1ccc(cc1)C2SCC(=O)N2NS(=O)(=O)c3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D16 compound treatment 0.0122 0.0122 1.65 0.0098 0.0107 1.56 2.2711 0.9996 1357681 TimTec1_001842 Nn1c(SCc2ccc(F)c3ccccc23)nc4ccccc4c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D17 compound treatment -0.005 -0.005 -0.68 -0.005 -0.00412 -0.6 -0.9044 -0.9983 3082170 TimTec1_001843 CN(C)c1ccc(cc1)C2=NN(CC2NC(Cc3c[nH]cn3)C(=O)O)C(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D18 compound treatment -0.0337 -0.0337 -4.56 -0.0272 -0.0263 -3.85 -5.9454 -0.9964 1273745 TimTec1_001844 O=C(N1CCCc2ccccc12)c3ccccc3SCc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D19 compound treatment 0.0073 0.00725 0.98 0.0048 0.00569 0.83 1.2817 0.9965 3209237 TimTec1_001845 COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2NC(=O)C(F)(F)F)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D20 compound treatment -0.0878 -0.0878 -11.89 -0.0892 -0.0883 -12.91 -17.5297 -0.9992 3082173 TimTec1_001846 CC(O)C(O)C(O)C(O)C1NN=C(S1)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D21 compound treatment -0.0148 -0.0148 -2.0 -0.0172 -0.0163 -2.39 -3.103 -0.9962 3209358 TimTec1_001847 C(Oc1ccccc1)C2CO/C(=N\c3ccccc3)/S2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D22 compound treatment 0.0092 0.00925 1.25 0.0078 0.00869 1.27 1.7831 1.0 1506008 TimTec1_001848 O=C(COc1ccccc1)N2CCN(CC2)C(=O)COc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D23 mock treatment -8.0E-4 -7.47E-4 -0.1 -0.0022 -0.00131 -0.19 -0.2073 -0.9551 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 D24 positive control -0.0878 -0.0878 -11.89 -0.0892 -0.0883 -12.91 -17.5297 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E01 compound treatment 0.0032 0.00325 0.44 0.0038 0.00469 0.68 0.7955 0.9772 1600927 TimTec1_001849 OC(=O)C1CCCN1C(=O)Cc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E02 compound treatment 0.0032 0.00325 0.44 0.0028 0.00369 0.54 0.6922 0.995 3209359 TimTec1_001850 CS/C(=N/CC=C)/N1CCN(CC1)\C(=N/CC=C)\SC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E03 compound treatment 0.0063 0.00625 0.85 0.0058 0.00669 0.98 1.2893 0.9975 1599515 TimTec1_001851 C(N1CCN(Cc2cccs2)C1c3cccs3)c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E04 compound treatment 0.0063 0.00625 0.85 0.0068 0.00769 1.12 1.3926 0.9903 3209360 TimTec1_001852 C=CCc1nc2ccccc2c(=O)n1CC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E05 compound treatment 0.0295 0.0295 3.99 0.04 0.0409 5.97 7.0473 0.9809 1613532 TimTec1_001853 Oc1ccc(Cl)cc1C(=O)c2cnc-3c(COc4ccccc43)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E06 compound treatment -0.0138 -0.0138 -1.87 -0.0192 -0.0183 -2.68 -3.2139 -0.9845 3082178 TimTec1_001854 N#C/C(=C/c1cccc2ccccc12)/c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E07 compound treatment -8.0E-4 -7.97E-4 -0.11 -0.0012 -3.24E-4 -0.05 -0.1098 -0.9318 1314321 TimTec1_001855 COC1C2C=COC2=Nc3c(OC)cccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E08 compound treatment 0.0063 0.0063 0.85 0.0128 0.0137 2.0 2.0163 0.928 3082180 TimTec1_001856 CCCCc1cc(CCCC)n2nc(cc2n1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E09 compound treatment 0.0072 0.0072 0.98 0.0068 0.00768 1.12 1.4825 0.9976 1232294 TimTec1_001857 COc1cc2OCc3oc4c5CC(Oc5ccc4c(=O)c3-c2cc1OC)C(=C)CO 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E10 compound treatment 3.0E-4 3.03E-4 0.04 8.0E-4 0.00168 0.24 0.2021 0.8143 1242147 TimTec1_001858 SC1=NN(C2=C(CCC2)S1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E11 compound treatment 0.0012 0.0012 0.16 0.0018 0.00268 0.39 0.3916 0.9247 1647435 TimTec1_001859 CCSc1nnc(NC(=O)C2CC=CCC2C(=O)O)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E12 compound treatment 0.0073 0.0073 0.99 0.0068 0.00772 1.13 1.4963 0.9979 1075403 TimTec1_001860 OC(=O)CCCSc1nc2ccccc2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E13 compound treatment 0.0223 0.0223 3.02 0.0178 0.0187 2.73 4.0645 0.9987 3082203 TimTec1_001861 CCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc3CC(C)CCc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E14 compound treatment 0.0022 0.00225 0.31 0.0018 0.00269 0.39 0.4932 0.9922 3082205 TimTec1_001862 Cc1ccn(n1)C(=S)Nc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E15 compound treatment 0.0032 0.00325 0.44 0.0048 0.00569 0.83 0.8988 0.9559 1913414 TimTec1_001863 NC(=O)CSc1nnnn1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E16 compound treatment 0.0062 0.0062 0.84 0.0048 0.00568 0.83 1.1802 1.0 1534949 TimTec1_001864 CC(C)CNC(=O)c1ccc(COc2ccc3ccccc3c2)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E17 compound treatment 0.0062 0.0062 0.84 0.0038 0.00469 0.68 1.0779 0.9949 1920302 TimTec1_001865 Cc1sc2ncnc(SCC(=O)O)c2c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E18 compound treatment 0.0073 0.00725 0.98 0.0058 0.00669 0.98 1.3851 1.0 1565212 TimTec1_001866 CCN(CC)C(=O)c1ccc(COc2ccccc2Cl)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E19 compound treatment 0.0042 0.0042 0.57 -0.0022 -0.00131 -0.19 0.2666 0.4439 3082210 TimTec1_001867 CCOc1cccc(/C=C/2\SC(=S)N(CC)C2=O)c1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E20 compound treatment 0.0072 0.0072 0.98 0.0068 0.00772 1.13 1.4867 0.9974 1608939 TimTec1_001868 O=C(N1CCOCC1)c2ccc(CSc3cccc4cccnc34)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E21 compound treatment 0.0083 0.00825 1.12 0.0058 0.00669 0.98 1.4808 0.9978 3082212 TimTec1_001869 Cc1cc(no1)N2C(=O)CCC2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E22 compound treatment -0.0318 -0.0318 -4.3 -0.0292 -0.0283 -4.14 -5.9701 -0.9998 3082214 TimTec1_001870 CN(Cc1ccccc1)S(=O)(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E23 mock treatment -8.0E-4 -7.47E-4 -0.1 -0.0032 -0.00231 -0.34 -0.3106 -0.88 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 E24 positive control -0.0878 -0.0878 -11.89 -0.0902 -0.0893 -13.05 -17.633 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F01 compound treatment -0.0478 -0.0478 -6.47 -0.0492 -0.0483 -7.06 -9.568 -0.9991 1506581 TimTec1_001871 CCCc1cc(=S)sc(N)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F02 compound treatment 0.0063 0.00625 0.85 0.0058 0.00669 0.98 1.2893 0.9975 1696777 TimTec1_001872 Cc1c(oc2ccccc12)C(=O)NC3CCS(=O)(=O)C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F03 compound treatment 0.0073 0.00725 0.98 0.0068 0.00769 1.12 1.4884 0.9978 1274289 TimTec1_001873 COc1ccc(NC=O)c(CS(=O)(=O)c2ccc(C)cc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F04 compound treatment -8.0E-4 -7.47E-4 -0.1 -0.0032 -0.00231 -0.34 -0.3106 -0.88 3209361 TimTec1_001874 CC(C)(C)c1ccc(/C=C/C(=O)NC2CCS(=O)(=O)C2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F05 compound treatment 0.0083 0.00825 1.12 0.0068 0.00769 1.12 1.5841 1.0 3082218 TimTec1_001875 OC(=O)/C=C/C(=O)NN1C(=O)c2ccccc2C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F06 compound treatment 0.0213 0.0213 2.88 0.0208 0.0217 3.17 4.2787 0.9989 1130638 TimTec1_001876 CC1(C)Cc2ccccc2-c3nc(SCC(=O)c4ccccc4)n(CC=C)c(=O)c31 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F07 compound treatment 0.0063 0.0063 0.85 0.0048 0.00568 0.83 1.1898 0.9999 1779186 TimTec1_001877 CC(C)COC(=O)C(C)Nc1n[nH]c(=S)[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F08 compound treatment -0.002 -0.002 -0.27 -0.009 -0.00812 -1.19 -1.0305 -0.8465 3209362 TimTec1_001878 O=C/1NC(=S)S\C1=C/C=C/c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F09 compound treatment 0.0143 0.0143 1.94 0.0068 0.00768 1.12 2.1622 0.9663 3209363 TimTec1_001879 CC(C)(C)c1ccc(/C=C/2\CCCC(=C3SCCCS3)C2=O)c4OCOc41 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F10 compound treatment 0.0072 0.0072 0.98 0.0048 0.00572 0.84 1.28 0.997 3082222 TimTec1_001880 CN1CC=C2[C@@H](C1)[C@H](c3ccncc3)C(C#N)(C#N)C(=C2C(=O)O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F11 compound treatment -0.0563 -0.0563 -7.62 -0.0621 -0.0612 -8.95 -11.7145 -0.9968 1653015 TimTec1_001881 OC12OCCN(C2=CC(=O)c3ccccc31)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F12 compound treatment 0.0073 0.00725 0.98 0.0038 0.00469 0.68 1.1784 0.9845 3082224 TimTec1_001882 Cn1cnnc1SCc2ccc(cc2)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F13 compound treatment -0.0188 -0.0188 -2.54 -0.0162 -0.0153 -2.24 -3.3826 -0.998 3209364 TimTec1_001883 Cc1ccc(cc1)C(=O)OC2CSC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F14 compound treatment 0.0642 0.0642 8.69 0.0578 0.0587 8.57 12.208 1.0 1312775 TimTec1_001884 COc1cc(NC(=O)c2ccc(CSC3CCCCC3)cc2)cc(OC)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F15 compound treatment -0.0057 -0.0057 -0.77 -0.0072 -0.00632 -0.92 -1.1987 -0.996 3082227 TimTec1_001885 Fc1ccc(cc1Cl)C2=NNC3(C2)C(=O)Nc4ccccc43 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F16 compound treatment 0.0073 0.00725 0.98 0.0048 0.00569 0.83 1.2817 0.9965 1110868 TimTec1_001886 CC(C)(Oc1ccc(Br)cc1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F17 compound treatment -0.0408 -0.0408 -5.52 -0.0412 -0.0403 -5.89 -8.0714 -0.9995 3209365 TimTec1_001887 CCCC(=O)c1ccc2=Sc3ccccc3N(=c2c1)CCCN(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F18 compound treatment -0.0178 -0.0178 -2.41 -0.0202 -0.0193 -2.82 -3.7001 -0.9969 3082260 TimTec1_001888 O=C(NCCOc1ccccc1c2ccccc2)c3cccc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F19 compound treatment 0.0063 0.00625 0.85 0.0048 0.00569 0.83 1.186 1.0 3082232 TimTec1_001889 CCSc1nnc([nH]1)c2c(Cl)c(CC)nn2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F20 compound treatment -0.0567 -0.0567 -7.68 -0.0532 -0.0523 -7.65 -10.8333 -1.0 3082235 TimTec1_001890 Fc1ccc(cc1)C(=O)CCCSc2nc3ccc(Cl)cc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F21 compound treatment 0.0433 0.0433 5.86 0.0448 0.0457 6.67 8.8642 0.9979 1676324 TimTec1_001891 CC1=Nc2ccccc2N(CC(O)Cn3c4ccccc4c5ccccc35)C(=O)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F22 compound treatment 0.0153 0.0153 2.07 0.0108 0.0117 1.71 2.6712 0.9953 3082237 TimTec1_001892 CSc1nc2CCCCCc2cc1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F23 mock treatment 0.0013 0.00125 0.17 -2.0E-4 6.84E-4 0.1 0.1906 0.9681 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 F24 positive control -0.0888 -0.0888 -12.02 -0.0892 -0.0883 -12.91 -17.6254 -0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G01 compound treatment 0.0033 0.0033 0.45 -0.0032 -0.00232 -0.34 0.0761 0.1355 3082238 TimTec1_001893 NC(=O)CSc1nc(ccc1C#N)c2ccncc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G02 compound treatment -0.001 -9.97E-4 -0.13 0.0 8.76E-4 0.13 -0.0049 -0.0266 3209366 TimTec1_001894 Ic1ccc(/C=C/2\SC(=N)NC2=O)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G03 compound treatment -0.0218 -0.0218 -2.95 -0.0232 -0.0223 -3.26 -4.393 -0.9987 3082240 TimTec1_001895 CN(Cc1cccs1)C(=S)SCc2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G04 compound treatment 0.0083 0.00825 1.12 0.0078 0.00869 1.27 1.6874 0.998 3209367 TimTec1_001896 NC(=O)Cn1nnc(n1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G05 compound treatment -0.011 -0.011 -1.49 -0.015 -0.0141 -2.06 -2.5119 -0.9872 3209368 TimTec1_001897 OC(=O)c1ccccc1c2ccc(/C=N/N3C(=O)C4C5CC(C=C5)C4C3=O)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G06 compound treatment 0.0043 0.00425 0.58 8.0E-4 0.00169 0.25 0.5813 0.9282 1473623 TimTec1_001898 CCCCC1(CC(=O)N2CCOCC2)C(=O)N(N(C1=O)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G07 compound treatment 0.0053 0.00525 0.71 0.0068 0.00769 1.12 1.2969 0.9757 3209369 TimTec1_001899 COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G08 compound treatment 0.0073 0.00725 0.98 0.0048 0.00569 0.83 1.2817 0.9965 1265525 TimTec1_001900 Cc1cc(=O)n2nc(nc2[nH]1)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G09 compound treatment 0.0022 0.00225 0.31 -0.0032 -0.00231 -0.34 -0.0234 -0.0514 3209370 TimTec1_001901 CC(C)C(O)(C(C)O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G10 compound treatment 0.0073 0.00725 0.98 0.0028 0.00369 0.54 1.0751 0.96 3082244 TimTec1_001902 Sc1nnc(Cc2cccc3ccccc23)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G11 compound treatment 0.0053 0.00525 0.71 0.0028 0.00369 0.54 0.8837 0.9906 3209371 TimTec1_001903 OC(=O)C1C(C2CC1C=C2)C(=O)Nc3nc4ccc(Br)cc4s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G12 compound treatment 0.0073 0.00725 0.98 0.0058 0.00669 0.98 1.3851 1.0 1779185 TimTec1_001904 CC(C)OC(=O)C(C)Nc1n[nH]c(=O)[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G13 compound treatment 0.0223 0.0223 3.02 0.0318 0.0327 4.77 5.5109 0.9756 3082246 TimTec1_001905 Cc1cc(C)n(n1)C(=O)CSc2nc(C)c(C)cc2C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G14 compound treatment -0.0027 -0.00275 -0.37 -0.0082 -0.00731 -1.07 -1.0186 -0.9002 1137282 TimTec1_001906 O=C(Nc1ccccc1)c2ccn(n2)C(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G15 compound treatment 0.0022 0.00225 0.31 -2.0E-4 6.86E-4 0.1 0.2865 0.8925 3209372 TimTec1_001907 Cc1cc(NC(=O)C(F)(F)F)n(n1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G16 compound treatment 0.0222 0.0222 3.01 0.0198 0.0207 3.02 4.2615 1.0 1200660 TimTec1_001908 CN(C1CCCCC1)C(=O)c2ccc(COc3ccc(C)c(C)c3)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G17 compound treatment 0.0163 0.0163 2.21 0.0118 0.0127 1.85 2.8702 0.9962 1113186 TimTec1_001909 Brc1ccc2noc(c3ccccc3)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G18 compound treatment 0.0053 0.00525 0.71 0.0018 0.00269 0.39 0.7803 0.9607 1294501 TimTec1_001910 CN(C(=O)c1ccc(COc2ccccc2Cl)o1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G19 compound treatment 0.0202 0.0202 2.74 0.0148 0.0157 2.29 3.5535 0.9961 3209491 TimTec1_001911 COC(=O)C1=CO[C@H](C)[C@@H]2CN3CCC4(C3C[C@@H]21)C(=O)Nc5ccccc54 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G20 compound treatment 0.0052 0.0052 0.7 0.0038 0.00468 0.68 0.9812 0.9999 1332425 TimTec1_001912 Cc1nnc(SCc2ccc(cc2)C(=O)N3CCOCC3)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G21 compound treatment 0.0063 0.00625 0.85 0.0048 0.00569 0.83 1.186 1.0 1920052 TimTec1_001913 OC(=O)/C=C/C(=O)NCc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G22 compound treatment 0.0043 0.00425 0.58 0.0048 0.00569 0.83 0.9946 0.984 1403707 TimTec1_001914 CC(C)(C)S(=O)(=O)c1cccc(c1)S(=O)(=O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G23 mock treatment 3.0E-4 2.53E-4 0.03 -0.0012 -3.14E-4 -0.05 -0.0082 -0.1438 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 G24 positive control -0.0878 -0.0878 -11.89 -0.0902 -0.0893 -13.05 -17.633 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H01 compound treatment 0.0063 0.00625 0.85 0.0028 0.00369 0.54 0.9794 0.9762 3209492 TimTec1_001915 CCOC(C)n1cccc1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H02 compound treatment 0.0043 0.00425 0.58 0.0038 0.00469 0.68 0.8912 0.9963 1257360 TimTec1_001916 CC(C)Cc1nc(C#N)c(NCC=C)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H03 compound treatment -0.0188 -0.0188 -2.54 -0.0192 -0.0183 -2.68 -3.6925 -0.9997 1616013 TimTec1_001917 Cc1ccc(cc1)S(=O)(=O)c2n[nH]c3ccc(Cl)cc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H04 compound treatment 0.0123 0.0123 1.67 0.0158 0.0167 2.44 2.9006 0.9828 1492803 TimTec1_001918 CC(C)OC(=O)C1=C(C)NC(=O)NC1C2CCC=CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H05 compound treatment 0.0063 0.00625 0.85 0.0048 0.00569 0.83 1.186 1.0 3082254 TimTec1_001919 NC(=N)NS(=O)(=O)c1ccc(NC(=O)/C=C/C(=O)O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H06 compound treatment -0.0428 -0.0428 -5.79 -0.0492 -0.0483 -7.06 -9.0894 -0.9952 3209493 TimTec1_001920 FC(F)(F)c1cccc(NC(=O)Cn2ccc3ccccc23)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H07 compound treatment 0.0053 0.00525 0.71 0.0058 0.00669 0.98 1.1936 0.9878 3082255 TimTec1_001921 CSc1nnc(C)c(=O)[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H08 compound treatment 0.0675 0.0675 9.14 0.0699 0.0708 10.34 13.774 0.9981 1174278 TimTec1_001922 COc1ccc(cc1)C(=O)Nc2cccc(c2)c3nc4ccccc4s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H09 compound treatment 0.0053 0.00525 0.71 0.0068 0.00769 1.12 1.2969 0.9757 1288259 TimTec1_001923 Cn1nc(CC(=O)NN)c2ccccc2c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H10 compound treatment 0.0053 0.00525 0.71 0.0068 0.00769 1.12 1.2969 0.9757 1396336 TimTec1_001924 COc1ccc(Cl)cc1C(=O)N2CCCC2C(=O)OCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H11 compound treatment 0.0585 0.0585 7.92 0.0629 0.0638 9.32 12.1893 0.9967 1259025 TimTec1_001925 COc1ccc(cc1)c2cc(nc(NC(=S)N)n2)c3ccccc3O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H12 compound treatment -0.0138 -0.0138 -1.87 -0.0092 -0.00831 -1.21 -2.1797 -0.9783 3209494 TimTec1_001926 CSc1ccccc1C(=O)NCCOc2ccccc2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H13 compound treatment -8.0E-4 -7.47E-4 -0.1 8.0E-4 0.00168 0.25 0.1022 0.3846 3082265 TimTec1_001927 O=C(OC1CSC1)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H14 compound treatment 0.0063 0.00625 0.85 0.0058 0.00669 0.98 1.2893 0.9975 1610378 TimTec1_001928 CCS(=O)(=O)Nc1ccc(Br)cn1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H15 compound treatment 0.021 0.021 2.84 0.024 0.0249 3.63 4.5806 0.9926 1433512 TimTec1_001929 COc1ccc2cc(C3SC(C)C(=O)N3C4CCCO4)c(Cl)nc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H16 compound treatment 0.0083 0.00825 1.12 0.0068 0.00769 1.12 1.5841 1.0 1347404 TimTec1_001930 CN1C(=O)N(C)C(=O)C(CCc2ccncc2)(C1=O)C3(CCCCC3)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H17 compound treatment -0.0068 -0.0068 -0.92 0.0018 0.00268 0.39 -0.3742 -0.3743 1631720 TimTec1_001931 Cc1ccc(cc1)C2C=C(NC(=O)C2C#N)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H18 compound treatment 0.0043 0.00425 0.58 0.0018 0.00269 0.39 0.6846 0.9825 3082269 TimTec1_001932 CS(=O)(=O)c1nc(n[nH]1)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H19 compound treatment 0.0063 0.00625 0.85 0.0268 0.0277 4.04 3.4579 0.837 1458072 TimTec1_001933 C1OC(OCc2nonc12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H20 compound treatment 0.0022 0.00225 0.31 8.0E-4 0.00169 0.25 0.3898 0.9944 1288232 TimTec1_001934 CC(=C)CC(N)(CC(=C)C)c1ccncc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H21 compound treatment 0.0063 0.00625 0.85 0.0048 0.00565 0.82 1.1819 0.9999 1301124 TimTec1_001935 CSc1nsc(SC)c1NC(=O)OCC2CCCO2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H22 compound treatment 0.0053 0.0053 0.72 0.0168 0.0177 2.58 2.3338 0.8707 3209495 TimTec1_001936 CC1CCN(CC1)S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H23 mock treatment 0.0013 0.00125 0.17 -0.0022 -0.00131 -0.19 -0.0158 -0.0618 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 H24 positive control -0.0878 -0.0878 -11.89 -0.0902 -0.0893 -13.05 -17.633 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I01 compound treatment -0.0067 -0.00675 -0.91 -0.0022 -0.00132 -0.19 -0.7827 -0.8383 1268779 TimTec1_001937 Cc1ccc2c(N)c(sc2n1)C(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I02 compound treatment 0.0223 0.0223 3.02 0.0779 0.0788 11.51 10.2738 0.8634 3209496 TimTec1_001938 Nc1sc(=S)n(c1c2nc3ccccc3s2)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I03 compound treatment -0.0288 -0.0288 -3.9 -0.0332 -0.0323 -4.72 -6.0962 -0.9955 1735247 TimTec1_001939 Cc1ccc(cc1)N(c2ccc(C)cc2)c3cccnc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I04 compound treatment -0.0037 -0.00375 -0.51 -0.0032 -0.00231 -0.34 -0.5978 -0.9806 1463202 TimTec1_001940 S=c1oc2ccccc2n1Cn3c(=S)oc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I05 compound treatment 0.0083 0.00825 1.12 0.0058 0.00669 0.98 1.4808 0.9978 1128826 TimTec1_001941 Cc1ccc(cc1C)N(Cc2ccc(cc2)C(=O)O)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I06 compound treatment 0.0252 0.0252 3.41 0.0258 0.0267 3.9 5.1686 0.9978 1310569 TimTec1_001942 O=C(CSc1nc2ccccc2nc1SCC(=O)N3CCCCC3)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I07 compound treatment 0.0272 0.0272 3.68 0.0288 0.0297 4.34 5.67 0.9967 1383182 TimTec1_001943 COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I08 compound treatment 0.0142 0.0142 1.92 0.0178 0.0187 2.73 3.2891 0.9853 1574289 TimTec1_001944 CC(C)(C)NC(=O)CSc1nc2ccccc2nc1SCC(=O)NC(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I09 compound treatment 0.0013 0.00125 0.17 0.0028 0.00369 0.54 0.5008 0.8869 3209497 TimTec1_001945 COC(C)C(O)(C(C)C)C(=O)OC1=CCN2CC[C@H](O)[C@H]21 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I10 compound treatment 0.0033 0.0033 0.45 -2.0E-4 6.76E-4 0.1 0.386 0.8429 1160311 TimTec1_001946 Cc1ccc(o1)C(=O)CSC#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I11 compound treatment 0.0043 0.00425 0.58 0.0028 0.00369 0.54 0.7879 0.9994 1681019 TimTec1_001947 S=C(NC1CCCCC1)N2CCN(Cc3ccc4OCOc4c3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I12 compound treatment -8.0E-4 -7.47E-4 -0.1 8.0E-4 0.00169 0.25 0.1027 0.3856 1315095 TimTec1_001948 Cc1nnc(NCCc2ccccc2)[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I13 compound treatment 0.0203 0.0203 2.75 0.0118 0.0127 1.85 3.2531 0.9815 3209498 TimTec1_001949 CC1CCc2c(C#N)c(NC(=O)c3cc4nc(cc(n4n3)C(F)(F)F)c5ccccc5)sc2C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I14 compound treatment 0.0042 0.0042 0.57 0.0038 0.00468 0.68 0.8854 0.9959 1544670 TimTec1_001950 CCOc1ccc(cc1)c2nc3ccc(Br)cc3c(C(=O)O)c2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I15 compound treatment -0.0128 -0.0128 -1.73 -0.0132 -0.0123 -1.8 -2.4983 -0.9998 3209499 TimTec1_001951 Oc1ccc(cc1)c2nc3sc(nc3s2)c4ccc(O)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I16 compound treatment 0.0153 0.0153 2.07 0.0138 0.0147 2.14 2.9811 0.9999 1375855 TimTec1_001952 Clc1ccc(Cl)c(OCc2ccc(o2)C(=O)NC3CCCC3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I17 compound treatment 3.0E-4 2.53E-4 0.03 -0.0022 -0.00131 -0.19 -0.1116 -0.5719 1710780 TimTec1_001953 Cc1ccc(cc1)C(=O)OCC2OC3C(Oc4c(C)c(=O)ncn34)C2OC(=O)c5ccc(C)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I18 compound treatment 0.0063 0.00625 0.85 0.0068 0.00769 1.12 1.3926 0.9903 1488850 TimTec1_001954 CC(C)c1ccc(OCc2ccc(o2)C(=O)N(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I19 compound treatment 0.0043 0.0043 0.58 8.0E-4 0.00168 0.24 0.585 0.9259 3082282 TimTec1_001955 c1ccc(cc1)c2ccnc(c2)c3cc(ccn3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I20 compound treatment -0.0708 -0.0708 -9.58 -0.0762 -0.0753 -11.01 -14.5592 -0.9976 3209500 TimTec1_001956 O=S(=O)(c1ccsc1)c2ccsc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I21 compound treatment -0.0318 -0.0318 -4.3 -0.0262 -0.0253 -3.7 -5.6602 -0.9972 1577514 TimTec1_001957 CC1Oc2ccccc2C(=O)N1c3ccc(OC=C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I22 compound treatment 0.0092 0.00925 1.25 0.0038 0.00469 0.68 1.3699 0.9596 1686206 TimTec1_001958 CC(C)(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I23 mock treatment 0.0032 0.00325 0.44 -0.0022 -0.00131 -0.19 0.1756 0.3655 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 I24 positive control -0.0878 -0.0878 -11.89 -0.0892 -0.0883 -12.91 -17.5297 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J01 compound treatment 0.0032 0.00325 0.44 0.0048 0.00569 0.83 0.8988 0.9559 3082285 TimTec1_001959 CC(C)OC(C)n1cccc1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J02 compound treatment 0.0053 0.0053 0.72 -2.0E-4 6.76E-4 0.1 0.5775 0.7969 1308224 TimTec1_001960 Cc1c(oc2ccccc12)C(=O)Nc3ccc4ccccc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J03 compound treatment 0.0352 0.0352 4.77 0.0388 0.0397 5.8 7.469 0.9953 1495070 TimTec1_001961 COc1ccccc1NCC(=O)n2nc(cc2c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J04 compound treatment -0.0298 -0.0298 -4.03 -0.0262 -0.0253 -3.7 -5.4687 -0.9991 3209501 TimTec1_001962 Cc1ccc(cc1)S(=O)(=O)/C(=C/C2=Cc3ccccc3OC2)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J05 compound treatment -0.0153 -0.0153 -2.07 -0.0082 -0.00732 -1.07 -2.221 -0.9528 3082288 TimTec1_001963 Oc1cccc(/C=N/c2ccccc2C#N)c1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J06 compound treatment 0.0032 0.0032 0.43 0.0108 0.0117 1.71 1.5129 0.8595 1558299 TimTec1_001964 CCOc1ccc(NC(=O)CN2CCCc3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J07 compound treatment 0.0043 0.00425 0.58 0.0058 0.00669 0.98 1.0979 0.9682 1170983 TimTec1_001965 COC(=O)C(NC(=O)Nc1ccccc1)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J08 compound treatment 0.0173 0.0173 2.34 0.0278 0.0287 4.19 4.619 0.9623 1183270 TimTec1_001966 CC(C)CC(=O)Nc1cccc(c1)c2nc3cc(C)ccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J09 compound treatment 0.0073 0.00725 0.98 0.0088 0.00969 1.42 1.695 0.9841 1047437 TimTec1_001967 CC(C(=O)O)(c1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J10 compound treatment 0.1 0.1 13.54 0.101 0.102 14.89 20.0982 0.9989 3209502 TimTec1_001968 CN1C(=O)/C(=C(/C#N)\C(=O)N)/c2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J11 compound treatment 0.0092 0.00925 1.25 0.0058 0.00669 0.98 1.5765 0.9924 3082292 TimTec1_001969 CC1(O)CCOCC1NC(Cc2cc3ccccc3[nH]2)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J12 compound treatment 0.0072 0.0072 0.98 0.0068 0.00772 1.13 1.4867 0.9974 3209503 TimTec1_001970 CN1C(=O)C2C=CC=CC2N=C1SCC(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J13 compound treatment 0.0063 0.00625 0.85 0.0038 0.00469 0.68 1.0827 0.9945 1534000 TimTec1_001971 O=C(c1nnn2CC(=O)OC3(CCCCC3)c12)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J14 compound treatment -0.0177 -0.0177 -2.4 -0.0182 -0.0173 -2.53 -3.4839 -0.9996 3082295 TimTec1_001972 O=C(CSCc1ccccc1)Nc2ccccc2C(=O)NCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J15 compound treatment 0.0063 0.00625 0.85 0.0048 0.00569 0.83 1.186 1.0 3209618 TimTec1_001973 OC(=O)CC(S/C(=N/C1CCCC=C1)/N2CCCCC2)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J16 compound treatment -0.0217 -0.0217 -2.94 -0.0172 -0.0163 -2.39 -3.7635 -0.9947 3209619 TimTec1_001974 CC(C)CCCN1C(=O)NC(=O)/C(=C\c2ccc[nH]2)/C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J17 compound treatment 0.0082 0.0082 1.11 0.0088 0.00972 1.42 1.789 0.9926 3082297 TimTec1_001975 O=C(N/C(=C\c1cccnc1)/C(=O)N2CCCCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J18 compound treatment 0.0092 0.00925 1.25 0.0078 0.00869 1.27 1.7831 1.0 1185980 TimTec1_001976 COc1cc(CNC(=O)c2ccccc2SC)cc(OC)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J19 compound treatment -8.0E-4 -7.97E-4 -0.11 8.0E-4 0.00168 0.24 0.0969 0.362 3082299 TimTec1_001977 c1coc(c1)c2cc(on2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J20 compound treatment 0.006 0.006 0.81 -0.004 -0.00312 -0.46 0.2519 0.2702 3209620 TimTec1_001978 FC(F)(F)C(=O)Nc1sc2CCCCc2c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J21 compound treatment -0.0148 -0.0148 -2.0 -0.0162 -0.0153 -2.24 -2.9997 -0.9985 1168141 TimTec1_001979 Cc1cc(C)c(C#N)c(SCCN2CCCCC2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J22 compound treatment -0.0148 -0.0148 -2.0 -0.0072 -0.00632 -0.92 -2.0698 -0.9383 1235345 TimTec1_001980 O=C(NCCC1=CCCCC1)C(c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J23 mock treatment 0.0022 0.00225 0.31 0.0018 0.00269 0.39 0.4932 0.9922 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 J24 positive control -0.0888 -0.0888 -12.02 -0.0902 -0.0893 -13.05 -17.7287 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K01 compound treatment 0.0073 0.00725 0.98 0.0058 0.00669 0.98 1.3851 1.0 3209621 TimTec1_001981 Cc1nc2ccc(cc2n1CCc3ccccc3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K02 compound treatment 0.0183 0.0183 2.48 0.0459 0.0468 6.83 6.5848 0.9058 3082327 TimTec1_001982 Cc1ccc2nc(NC(=O)OC(C)(C)C)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K03 compound treatment -0.0077 -0.00775 -1.05 -0.0052 -0.00431 -0.63 -1.1873 -0.9703 1449100 TimTec1_001983 C[N+]1(Cc2ccccc2)CCCC1c3ccc(N)nc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K04 compound treatment 0.0073 0.00725 0.98 0.0058 0.00669 0.98 1.3851 1.0 3082329 TimTec1_001984 CC(=O)On1cc(F)c(=O)[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K05 compound treatment 0.0 3.12E-6 0.0 0.002 0.00288 0.42 0.2974 0.7078 1405621 TimTec1_001985 Cc1cc2ccc(=O)oc2cc1OC[C@@H](O)C(C)(C)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K06 compound treatment 0.0063 0.00625 0.85 0.0058 0.00669 0.98 1.2893 0.9975 3082331 TimTec1_001986 Cn1c(S)ncc1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K07 compound treatment 0.0013 0.00125 0.17 0.0018 0.00269 0.39 0.3974 0.9296 1398791 TimTec1_001987 CNCC(O)c1cccc(O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K08 compound treatment -0.0037 -0.00375 -0.51 -0.0032 -0.00235 -0.34 -0.6019 -0.9821 3209623 TimTec1_001988 COc1ccc(cc1)C2NN(CN3CCOCC3)C(=S)N2Cc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K09 compound treatment 0.0073 0.00725 0.98 0.0058 0.00669 0.98 1.3851 1.0 1115322 TimTec1_001989 COc1ccn(C)c(=O)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K10 compound treatment -7.0E-4 -6.97E-4 -0.09 -0.0022 -0.00132 -0.19 -0.2035 -0.9455 3082334 TimTec1_001990 CC1=C(C)N(N=C(S)S1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K11 compound treatment -8.0E-4 -7.47E-4 -0.1 -0.0022 -0.00131 -0.19 -0.2073 -0.9551 3209624 TimTec1_001991 O=C(C1CCCO1)N2CCN(C/C=C/c3ccccc3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K12 compound treatment 0.0063 0.00625 0.85 0.0058 0.00669 0.98 1.2893 0.9975 3082336 TimTec1_001992 CN(C)CCNc1nc(=O)[nH]nc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K13 compound treatment 0.0192 0.0192 2.6 0.0158 0.0167 2.44 3.5611 0.9995 1514990 TimTec1_001993 Clc1ccc(cc1)C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K14 compound treatment 0.0133 0.0133 1.8 0.0108 0.0117 1.71 2.4797 0.9996 3082338 TimTec1_001994 O/C=C\1/C(=O)NC(=O)N(C1=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K15 compound treatment 0.0013 0.00125 0.17 -0.0012 -3.14E-4 -0.05 0.0875 0.4978 1598606 TimTec1_001995 CC(=O)Nc1nonc1NC2=CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K16 compound treatment 0.0053 0.00525 0.71 0.0058 0.00669 0.98 1.1936 0.9878 1221200 TimTec1_001996 CC(C)CNC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K17 compound treatment -8.0E-4 -7.47E-4 -0.1 -0.0012 -3.14E-4 -0.05 -0.104 -0.9362 3209625 TimTec1_001997 CC(=O)OCC(=O)Nc1cc(Cl)cc(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K18 compound treatment -0.0068 -0.0068 -0.92 -0.0042 -0.00332 -0.49 -0.9941 -0.9554 1148960 TimTec1_001998 CCc1ccc(cc1)c2cc(C(=O)OC)c3ccccc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K19 compound treatment 3.0E-4 2.53E-4 0.03 -0.0022 -0.00131 -0.19 -0.1116 -0.5719 3209626 TimTec1_001999 O=C(ON1C(=O)CCC1=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K20 compound treatment 0.0073 0.00725 0.98 0.0038 0.00469 0.68 1.1784 0.9845 3082343 TimTec1_002000 CCOC(=O)CSc1nc(C)cs1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K21 compound treatment 0.0092 0.00925 1.25 0.0078 0.00865 1.26 1.779 1.0 3209627 TimTec1_002001 CC(NC(C(=O)O)c1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K22 compound treatment 0.0103 0.0103 1.39 0.0078 0.00869 1.27 1.8836 0.9989 1544248 TimTec1_002002 COc1cccc(NC(=O)COC(=O)C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K23 mock treatment 0.0022 0.00225 0.31 0.0018 0.00269 0.39 0.4932 0.9922 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 K24 positive control -0.0888 -0.0888 -12.02 -0.0902 -0.0893 -13.05 -17.7287 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L01 compound treatment 0.0022 0.00225 0.31 -2.0E-4 6.86E-4 0.1 0.2865 0.8925 3209628 TimTec1_002003 CC(C)(O)/C(=C/C#N)/n1cccn1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L02 compound treatment -0.0057 -0.00575 -0.78 -0.0062 -0.00535 -0.78 -1.1033 -1.0 3209629 TimTec1_002004 COc1ccc(OCC(=O)Sc2ccc(Cl)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L03 compound treatment 0.0032 0.00325 0.44 0.0038 0.00469 0.68 0.7955 0.9772 3082347 TimTec1_002005 O=C(/C=C/c1ccccc1)N2CCN(Cc3ccccc3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L04 compound treatment -0.0267 -0.0267 -3.61 -0.0172 -0.0163 -2.39 -4.2421 -0.9797 1118669 TimTec1_002006 COc1cccc(c1)C(CC(=O)c2ccc(Cl)cc2)C(C#N)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L05 compound treatment 0.0173 0.0173 2.34 0.0178 0.0187 2.73 3.5858 0.9971 3082349 TimTec1_002007 CC(C)OC(=O)C(C)/N=C/c1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L06 compound treatment -0.0557 -0.0557 -7.54 -0.0472 -0.0463 -6.77 -10.1176 -0.9985 3209630 TimTec1_002008 Clc1ccc(SC(CC(=O)C2CC2)c3ccc(Cl)cc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L07 compound treatment -0.0047 -0.00475 -0.64 8.0E-4 0.00169 0.25 -0.2802 -0.4072 1021708 TimTec1_002009 c1ccc(cc1)c2nc3ccccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L08 compound treatment -0.0018 -0.0018 -0.24 0.0018 0.00272 0.4 0.1086 0.2333 3209631 TimTec1_002010 COC(=O)c1c(N/C=C/2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)sc4CCCCc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L09 compound treatment 0.0073 0.00725 0.98 0.0048 0.00569 0.83 1.2817 0.9965 1168270 TimTec1_002011 CCN(CC)c1ncn(Cc2c(Cl)cccc2Cl)c3ncnc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L10 compound treatment 0.0032 0.0032 0.43 8.0E-4 0.00168 0.24 0.4798 0.9634 3209632 TimTec1_002012 COc1ccccc1OCCNC(=O)c2ccc(cc2)S(=O)(=O)N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L11 compound treatment 0.0032 0.00325 0.44 0.0028 0.00369 0.54 0.6922 0.995 3082356 TimTec1_002013 OCC/N=C(/N1CCN(CC1)\C(=N\CCO)\c2ccc(Cl)cc2)\c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L12 compound treatment 0.0032 0.00325 0.44 0.0028 0.00369 0.54 0.6922 0.995 1733839 TimTec1_002014 Cn1c(SCc2ccoc2C(=O)O)nnc1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L13 compound treatment 0.0032 0.00325 0.44 0.0018 0.00269 0.39 0.5889 0.9983 1368186 TimTec1_002015 NC(=O)CC(=O)c1c(O)c2ccccc2n(c3ccccc3)c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L14 compound treatment -7.0E-4 -6.97E-4 -0.09 0.0058 0.00668 0.98 0.623 0.6357 3082357 TimTec1_002016 Fc1ccccc1OCCNC(=O)c2ccccc2Nc3cccc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L15 compound treatment 0.0022 0.00225 0.31 0.0028 0.00369 0.54 0.5965 0.9638 3209633 TimTec1_002017 NC(=O)/C(=C/c1ccc(Cl)cc1)/NC(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L16 compound treatment 0.0303 0.0303 4.1 0.0488 0.0497 7.26 8.0331 0.9635 1533648 TimTec1_002018 CC(NC(=O)CSc1nn(c2ccccc2)c(=S)s1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L17 compound treatment -0.0237 -0.0237 -3.21 -0.0242 -0.0233 -3.41 -4.6782 -0.9995 3082358 TimTec1_002019 Oc1ccc(/C=C\2/NC(=S)Nc3[nH]\c(=N\c4ccccc4)\sc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L18 compound treatment 0.0062 0.0062 0.84 0.0058 0.00672 0.98 1.2876 0.997 3209634 TimTec1_002020 CN1C(=O)C2C=CC=CC2N=C1SCc3ccccc3F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L19 compound treatment 0.0102 0.0102 1.38 0.0098 0.0107 1.57 2.0838 0.998 3082359 TimTec1_002021 CN(C)c1ccc(cc1)n2c(C)cc(/C=N/c3ccc(O)c(c3)C(=O)O)c2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L20 compound treatment 3.0E-4 3.03E-4 0.04 -0.0012 -3.24E-4 -0.05 -0.0045 -0.0715 3209635 TimTec1_002022 OC(=O)/C=C/C(=O)N1CCc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L21 compound treatment -0.021 -0.021 -2.84 -0.021 -0.0201 -2.94 -4.0891 -0.9999 3082361 TimTec1_002023 Fc1ccc(/C=c\2/sc3=NCCn3c2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L22 compound treatment -0.0198 -0.0198 -2.68 -0.0222 -0.0213 -3.12 -4.0982 -0.9972 1356390 TimTec1_002024 Cc1ccc(OCC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L23 mock treatment 3.0E-4 2.53E-4 0.03 -0.0012 -3.14E-4 -0.05 -0.0082 -0.1438 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 L24 positive control -0.0888 -0.0888 -12.02 -0.0902 -0.0893 -13.05 -17.7287 -0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M01 compound treatment 0.0083 0.0083 1.12 0.0048 0.00568 0.83 1.3812 0.9888 1265733 TimTec1_002025 CCOC(=O)c1c(C)c(sc1N)C(=O)N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M02 compound treatment 3.0E-4 3.03E-4 0.04 0.0018 0.00268 0.39 0.3055 0.7771 3209636 TimTec1_002026 Oc1ccc(/C=C/2\SC(=N)NC2=O)cc1Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M03 compound treatment 0.0043 0.00425 0.58 0.0048 0.00569 0.83 0.9946 0.984 3082390 TimTec1_002027 Cc1ccc(NC(=O)OC(C)(C)C)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M04 compound treatment 0.0013 0.00125 0.17 0.0048 0.00569 0.83 0.7074 0.8343 3209637 TimTec1_002028 COc1ccc(CC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M05 compound treatment 0.031 0.031 4.2 0.058 0.0589 8.6 9.0506 0.9456 3082392 TimTec1_002029 CC(=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c3ccccc3)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M06 compound treatment 0.0043 0.00425 0.58 0.0068 0.00769 1.12 1.2012 0.9518 3209638 TimTec1_002030 CN(C)C(=O)CSc1nnc(o1)c2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M07 compound treatment 0.0043 0.00425 0.58 0.0048 0.00569 0.83 0.9946 0.984 1286462 TimTec1_002031 CN1C2N=CN(CCCO)C2C(=O)N(C)C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M08 compound treatment 0.0243 0.0243 3.29 0.0248 0.0257 3.75 4.9791 0.9979 1699709 TimTec1_002032 COc1ccc(C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3C)c(OC)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M09 compound treatment 0.0053 0.00525 0.71 0.0068 0.00769 1.12 1.2969 0.9757 1409515 TimTec1_002033 CC(=O)Oc1ccn(C)c(=O)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M10 compound treatment -0.0018 -0.00175 -0.24 -0.0012 -3.14E-4 -0.05 -0.1997 -0.8289 1211785 TimTec1_002034 CC1(C)Oc2ccc(NC(=O)C3(CCCC3)c4ccccc4)cc2O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M11 compound treatment -0.0018 -0.00175 -0.24 8.0E-4 0.00168 0.25 0.0064 0.0189 1344646 TimTec1_002035 Cc1occc1C(=O)Nc2ccc(F)c(F)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M12 compound treatment 0.0022 0.0022 0.3 0.0088 0.00968 1.41 1.2106 0.8378 1915457 TimTec1_002036 O=c1[nH]nc(SCc2ccccc2)c(=S)[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M13 compound treatment 3.0E-4 2.53E-4 0.03 0.0028 0.00369 0.54 0.405 0.7506 1068232 TimTec1_002037 COC(=O)Nc1c(C)cc(C)cc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M14 compound treatment 0.0063 0.00625 0.85 0.0038 0.00469 0.68 1.0827 0.9945 1147050 TimTec1_002038 Clc1ccc(OCc2ccc(o2)C(=O)NC3CCOC3=O)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M15 compound treatment 0.118 0.118 15.97 0.0929 0.0938 13.7 20.9844 0.9971 1216899 TimTec1_002039 Clc1ccccc1C(=O)c2cc(Br)ccc2NC(=O)CSC3=NCCS3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M16 compound treatment 3.0E-4 2.53E-4 0.03 8.0E-4 0.00169 0.25 0.1984 0.7978 1413128 TimTec1_002040 CCCc1ccc(OCc2ccc(o2)C(=O)NCc3cccnc3)c(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M17 compound treatment 0.0053 0.00525 0.71 0.0038 0.00469 0.68 0.987 0.9998 3082399 TimTec1_002041 CC(=O)OCC(=O)Nc1ccccc1C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M18 compound treatment 0.0062 0.0062 0.84 0.0068 0.00768 1.12 1.3868 0.9898 1538207 TimTec1_002042 O=C(COC(=O)c1c2CCCCc2nc3ccccc13)Nc4nc5ccccc5s4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M19 compound treatment -0.0057 -0.0057 -0.77 -0.0022 -0.00132 -0.19 -0.6822 -0.8579 1322184 TimTec1_002043 CCOc1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M20 compound treatment -0.0257 -0.0257 -3.48 -0.0262 -0.0253 -3.7 -5.0762 -0.9995 3209758 TimTec1_002044 CN(Cc1cccs1)C(=S)SCCO 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M21 compound treatment 0.0073 0.00725 0.98 0.0058 0.00669 0.98 1.3851 1.0 1690142 TimTec1_002045 CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M22 compound treatment 0.0053 0.00525 0.71 0.0058 0.00669 0.98 1.1936 0.9878 3082402 TimTec1_002046 CC(=O)OCC(=O)Nc1cccc(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M23 mock treatment 0.0022 0.00225 0.31 8.0E-4 0.00169 0.25 0.3898 0.9944 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 M24 positive control -0.0878 -0.0878 -11.89 -0.0912 -0.0903 -13.2 -17.7363 -0.9986 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N01 compound treatment -0.0448 -0.0448 -6.06 -0.0412 -0.0403 -5.89 -8.4543 -0.9999 3209759 TimTec1_002047 Nc1nc(cc(=S)s1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N02 compound treatment 0.0013 0.00125 0.17 0.0038 0.00469 0.68 0.6041 0.8564 1028245 TimTec1_002048 Clc1ccc(SC(=O)c2ccco2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N03 compound treatment -0.0208 -0.0208 -2.82 -0.0212 -0.0203 -2.97 -4.0906 -0.9996 1713032 TimTec1_002049 COC(=O)c1ccccc1NC(=O)Cc2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N04 compound treatment -0.0318 -0.0318 -4.3 -0.0242 -0.0233 -3.41 -5.4535 -0.9933 3083578 TimTec1_002050 Brc1ccc(cc1)C(C#N)C(CC#N)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N05 compound treatment 0.0043 0.00425 0.58 0.0018 0.00269 0.39 0.6846 0.9825 3209760 TimTec1_002051 OC(=O)/C=C/C(=O)N1CCN(CC1)C(=O)\C=C\C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N06 compound treatment -0.0257 -0.0257 -3.48 -0.0222 -0.0213 -3.12 -4.663 -0.9985 3209761 TimTec1_002052 CCc1ccc(/C=C/2\CN(C)C/C(=C\c3ccc(CC)cc3)/C2O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N07 compound treatment -0.0098 -0.00975 -1.32 -0.0072 -0.00635 -0.93 -1.5895 -0.9852 1389451 TimTec1_002053 Nc1ccc2c(c1)nc(c3ccccc3)c4cc(N)ccc42 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N08 compound treatment 0.033 0.033 4.47 0.043 0.0439 6.41 7.6923 0.9844 3209762 TimTec1_002054 Fc1ccc(cc1)N2C(=O)NC(=O)/C(=C\Nc3ccccc3)/C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N09 compound treatment 0.0043 0.00425 0.58 0.0018 0.00269 0.39 0.6846 0.9825 1139527 TimTec1_002055 OC(=O)c1ccc(cc1)N2Cc3ccc(Br)cc3C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N10 compound treatment 0.0032 0.00325 0.44 0.0028 0.00369 0.54 0.6922 0.995 1168036 TimTec1_002056 Cn1c(=S)n(CN2CCC3(CC2)OCCO3)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N11 compound treatment 0.0022 0.0022 0.3 0.0018 0.00268 0.39 0.4873 0.9911 1535531 TimTec1_002057 COC1CC2C(C(OC2=O)C(=O)O)C(OC)C1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N12 compound treatment 0.0053 0.00525 0.71 0.0028 0.00369 0.54 0.8837 0.9906 1408618 TimTec1_002058 CCS(=O)(=O)N(CC(=O)O)c1ccc(OC)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N13 compound treatment 0.0102 0.0102 1.38 0.0148 0.0157 2.29 2.5963 0.9707 1306524 TimTec1_002059 CCOC(=O)CSC1C(=O)Nc2ccccc2N=C1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N14 compound treatment -0.0178 -0.0178 -2.41 -0.0122 -0.0113 -1.65 -2.8736 -0.9832 1728948 TimTec1_002060 CCOC(=O)NC1c2ccccc2Sc3ccc(Cl)cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N15 compound treatment -0.0037 -0.00375 -0.51 -0.0022 -0.00131 -0.19 -0.4945 -0.9117 1597862 TimTec1_002061 Oc1ccc(=O)n(CNc2nccs2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N16 compound treatment -0.0067 -0.00675 -0.91 -0.0062 -0.00531 -0.78 -1.1949 -0.9967 3209763 TimTec1_002062 COc1ccc(cc1)c2n[nH]c(SCC(=O)N(C3CCCCC3)C4CCCCC4)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N17 compound treatment 0.0362 0.0362 4.9 0.0388 0.0397 5.8 7.5647 0.9965 3209764 TimTec1_002063 Cc1ccc(cc1)C2=CC(SC(=N)N2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N18 compound treatment -0.0458 -0.0458 -6.2 -0.0432 -0.0423 -6.18 -8.7567 -1.0 3083579 TimTec1_002064 Fc1ccc(CSc2ccccc2C(=O)NCc3ccco3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N19 compound treatment -0.0018 -0.0018 -0.24 -2.0E-4 6.76E-4 0.1 -0.1022 -0.3893 3209765 TimTec1_002065 NC1=Nn2c(nnc2SC3(C1C#N)C(=O)Nc4ccccc43)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N20 compound treatment -0.0228 -0.0228 -3.09 -0.0222 -0.0213 -3.12 -4.3854 -1.0 1495217 TimTec1_002066 CC(=C)CC1NC2CC(C)(C)C1c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N21 compound treatment 0.0042 0.0042 0.57 0.0028 0.00368 0.54 0.7821 0.9996 1163918 TimTec1_002067 COc1ccc(c(O)c1)c2nc(N)ncc2c3cscn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N22 compound treatment -0.0028 -0.0028 -0.38 -0.0032 -0.00232 -0.34 -0.5079 -0.9985 1657100 TimTec1_002068 CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N23 mock treatment -0.0018 -0.00175 -0.24 8.0E-4 0.00169 0.25 0.0069 0.0203 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 N24 positive control -0.0878 -0.0878 -11.89 -0.0902 -0.0893 -13.05 -17.633 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O01 compound treatment -8.0E-4 -7.47E-4 -0.1 -0.0042 -0.00331 -0.48 -0.4139 -0.8367 3083580 TimTec1_002069 OC(=O)[C@@H]1CSC(N1)c2coc3ccccc3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O02 compound treatment -0.0077 -0.00775 -1.05 -0.0092 -0.00831 -1.21 -1.6006 -0.9973 3209766 TimTec1_002070 Cc1ccc(cc1)/C(=N\C#N)/NCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O03 compound treatment -0.0037 -0.00375 -0.51 -0.0032 -0.00231 -0.34 -0.5978 -0.9806 3083581 TimTec1_002071 CCOC(=O)Nc1ccc(C)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O04 compound treatment -0.0027 -0.00275 -0.37 -0.0022 -0.00131 -0.19 -0.3987 -0.9527 3209767 TimTec1_002072 O=C(NCc1ccccc1)/C=C/c2ccc(C#N)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O05 compound treatment 0.0013 0.00125 0.17 8.0E-4 0.00169 0.25 0.2941 0.9834 1190059 TimTec1_002073 CNC1C2CN3CCC(O2)C13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O06 compound treatment -0.0088 -0.0088 -1.19 -0.0082 -0.00732 -1.07 -1.5988 -0.9986 1479488 TimTec1_002074 Cn1c(Sc2cnn(c3ccccc3)c(=O)c2Br)nnc1c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O07 compound treatment -0.0027 -0.00275 -0.37 -0.0032 -0.00231 -0.34 -0.502 -0.9989 3487465 TimTec1_002075 OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O08 compound treatment 0.0032 0.00325 0.44 0.0018 0.00269 0.39 0.5889 0.9983 3083582 TimTec1_002076 CN(C)C(=O)CSc1nnc(c2cccc(F)c2)n1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O09 compound treatment 0.0042 0.0042 0.57 0.0028 0.00372 0.54 0.7862 0.9997 1278782 TimTec1_002077 COc1ccc2c3CCN4CC5C(C)OC=C(OC(=O)C)[C@H]5C[C@H]4c3[nH]c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O10 compound treatment -0.0158 -0.0158 -2.14 -0.0142 -0.0133 -1.95 -2.8888 -0.9989 3083583 TimTec1_002078 O=C(ON1C(=O)CCC1=O)/C=C/c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O11 compound treatment 3.0E-4 3.03E-4 0.04 8.0E-4 0.00168 0.24 0.2021 0.8143 1523507 TimTec1_002079 NC(=O)c1sc2nc(ccc2c1N)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O12 compound treatment 0.002 0.002 0.27 0.001 0.00188 0.27 0.3855 1.0 3083584 TimTec1_002080 CCOC(=O)c1cnc2cccc[n+]2c1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O13 compound treatment -0.0018 -0.0018 -0.24 -0.0012 -2.84E-4 -0.04 -0.2014 -0.816 1224089 TimTec1_002081 O=C(Nc1cccc(NC(=O)C2CC2)c1)C3CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O14 compound treatment -8.0E-4 -7.47E-4 -0.1 -0.0012 -3.14E-4 -0.05 -0.104 -0.9362 3083585 TimTec1_002082 Fc1c(F)c(F)c(OCc2ccc(o2)C(=O)N3CCOCC3)c(F)c1F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O15 compound treatment -8.0E-4 -7.47E-4 -0.1 -2.0E-4 6.86E-4 0.1 -6.0E-4 -0.0045 1612278 TimTec1_002083 CC(=O)Nc1nonc1NC(=O)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O16 compound treatment -0.0657 -0.0657 -8.89 -0.0622 -0.0613 -8.96 -12.6246 -1.0 1443254 TimTec1_002084 Clc1ccc(OCc2ccc(o2)C(=O)NCc3cccc(Cl)c3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O17 compound treatment 0.0013 0.00125 0.17 -2.0E-4 6.86E-4 0.1 0.1908 0.9684 1195533 TimTec1_002085 CC(=O)OCC(=O)Nc1ccccc1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O18 compound treatment -0.0248 -0.0248 -3.36 -0.0272 -0.0263 -3.85 -5.0934 -0.9977 1402999 TimTec1_002086 Cc1ccc(NC(=O)c2ccc(CSc3ccccn3)cc2)c(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O19 compound treatment -0.0178 -0.0178 -2.41 -0.0192 -0.0183 -2.68 -3.5968 -0.9986 1194370 TimTec1_002087 C=CCON1C(N(CC1=O)C(=O)Nc2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O20 compound treatment -0.0208 -0.0208 -2.82 -0.0202 -0.0193 -2.82 -3.9873 -1.0 3209769 TimTec1_002088 COc1ccc(Sc2cccs2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O21 compound treatment 0.0073 0.00725 0.98 0.0018 0.00269 0.39 0.9718 0.919 3209770 TimTec1_002089 COc1ccc(CC(C)(N)C(=O)O)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O22 compound treatment -0.0097 -0.0097 -1.31 -0.0172 -0.0163 -2.39 -2.6148 -0.9604 3083586 TimTec1_002090 C=CCNC(=S)C(=O)Nc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O23 mock treatment -0.0027 -0.00275 -0.37 -0.0022 -0.00131 -0.19 -0.3987 -0.9527 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 O24 positive control -0.0888 -0.0888 -12.02 -0.0912 -0.0903 -13.2 -17.832 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P01 compound treatment -0.0088 -0.00875 -1.18 -0.0092 -0.00831 -1.21 -1.6963 -0.9999 3083588 TimTec1_002091 Fc1ccc(SCSc2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P02 compound treatment 0.0303 0.0303 4.1 0.0238 0.0247 3.61 5.4502 0.9979 3209771 TimTec1_002092 COc1cc(cc(OC)c1OC)C(=O)Sc2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P03 compound treatment 0.0013 0.00125 0.17 -0.0012 -3.14E-4 -0.05 0.0875 0.4978 1455929 TimTec1_002093 Clc1ccc(OCC(=O)N2CCCC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P04 compound treatment -0.0218 -0.0218 -2.95 -0.0132 -0.0123 -1.8 -3.3598 -0.9719 3209887 TimTec1_002094 Cc1ccccc1C(C#N)C(CC#N)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P05 compound treatment -0.0018 -0.00175 -0.24 -0.0022 -0.00131 -0.19 -0.303 -0.9947 3209888 TimTec1_002095 NS(=O)(=O)c1ccc(/N=C/c2ccc(C#N)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P06 compound treatment -8.0E-4 -7.47E-4 -0.1 -2.0E-4 6.86E-4 0.1 -6.0E-4 -0.0045 1275062 TimTec1_002096 OC(=O)C1(CC2CC3C1)CC(C2)(C3)n4cnc(Cl)n4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P07 compound treatment -0.0018 -0.00175 -0.24 -0.0032 -0.00231 -0.34 -0.4063 -0.9847 3209889 TimTec1_002097 C/C(=N\n1c(n[nH]c1=O)c2ccccc2)/c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P08 compound treatment 0.0213 0.0213 2.88 0.0288 0.0297 4.34 5.1052 0.9804 3209890 TimTec1_002098 CC(=O)N1c2ccccc2CCc3ccc(NC(=S)NC(=O)/C=C/c4ccccc4)cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P09 compound treatment 0.0013 0.00125 0.17 8.0E-4 0.00168 0.25 0.2936 0.9837 1360532 TimTec1_002099 O=C(C1CCCNC1=O)N2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P10 compound treatment 0.0013 0.00125 0.17 -2.0E-4 6.86E-4 0.1 0.1908 0.9684 3083595 TimTec1_002100 Cc1nnc(SCc2c(C)cc(C)cc2C)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P11 compound treatment -0.0057 -0.00575 -0.78 -0.0072 -0.00631 -0.92 -1.2025 -0.9964 1439208 TimTec1_002101 CC(C)C1C(O)C(=O)C2C3CCCC(C)(C)C3CC(OC(=O)C)C2C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P12 compound treatment -8.0E-4 -7.47E-4 -0.1 -0.0022 -0.00131 -0.19 -0.2073 -0.9551 1739919 TimTec1_002102 COc1ccc(NC(=O)Nc2ccc(cc2)N3CCCC3=O)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P13 compound treatment 0.0023 0.0023 0.31 0.0028 0.00368 0.54 0.6002 0.9665 3209891 TimTec1_002103 C/C(=N/c1ccc(cc1)S(=O)(=O)N2CCOCC2)/Nc3ccc(C(=O)O)c(O)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P14 compound treatment -0.0558 -0.0558 -7.55 -0.0572 -0.0563 -8.23 -11.1604 -0.9991 3083596 TimTec1_002104 FC(F)(F)c1cc(NCCC(=O)c2ccccc2)ccc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P15 compound treatment -0.0027 -0.00275 -0.37 -0.0032 -0.00231 -0.34 -0.502 -0.9989 1614491 TimTec1_002105 Oc1nn(CNc2ccc(F)cc2)c(=O)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P16 compound treatment 0.0082 0.0082 1.11 0.0228 0.0237 3.46 3.2313 0.8894 3209892 TimTec1_002106 CC(C)CC1C(=NN(C(=S)c2ccc(C)cc2)C1(C)O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P17 compound treatment 0.0022 0.0022 0.3 8.0E-4 0.00168 0.24 0.384 0.9952 3209893 TimTec1_002107 OC(=O)c1ccccc1C2SCC(=O)N2NC(=S)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P18 compound treatment -0.0238 -0.0238 -3.22 -0.0272 -0.0263 -3.85 -4.9977 -0.9961 1488668 TimTec1_002108 CC(C)(C)NC(=O)c1ccccc1SCc2ccc(F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P19 compound treatment -0.0047 -0.00475 -0.64 -0.0052 -0.00431 -0.63 -0.9001 -1.0 3209894 TimTec1_002109 CCOC(=O)C1=C(Sc2nnc(n2N=C1N)C(F)(F)F)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P20 compound treatment 0.0133 0.0133 1.8 0.0078 0.00869 1.27 2.1708 0.9853 1730773 TimTec1_002110 CCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P21 compound treatment 0.0113 0.0113 1.53 0.0058 0.00669 0.98 1.7727 0.9765 1494523 TimTec1_002111 COc1cc(cc(OC)c1OC)C(=O)n2c(SCc3ccc(F)cc3)nc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P22 compound treatment -0.0067 -0.0067 -0.91 -0.0072 -0.00632 -0.92 -1.2945 -1.0 3209895 TimTec1_002112 COC(=O)c1c(NC(=O)Nc2ccccc2)sc3CCCCc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P23 mock treatment -0.0108 -0.0108 -1.46 -0.0092 -0.00828 -1.21 -1.8894 -0.9956 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2068 P24 positive control -0.0878 -0.0878 -11.89 -0.0902 -0.0893 -13.05 -17.633 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A01 compound treatment 0.0083 0.00831 1.13 -5.0E-4 4.37E-4 0.06 0.8409 0.746 1161050 TimTec1_002113 COc1cccc(c1)C2C(=C(N)Oc3[nH]c(=O)[nH]c(=O)c23)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A02 compound treatment 0.0103 0.0103 1.39 0.0075 0.00842 1.23 1.8558 0.998 3083648 TimTec1_002114 COc1ccccc1NC(=O)c2cccc(c2)N3C(=O)C4CC=CCC4C3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A03 compound treatment 0.0103 0.0103 1.39 0.0105 0.0114 1.67 2.1658 0.996 3209896 TimTec1_002115 COC(=O)c1ccc(NC(=S)N(C(C)C)C(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A04 compound treatment 0.0093 0.0093 1.26 0.0045 0.00544 0.79 1.4522 0.9753 3083650 TimTec1_002116 Fc1ccccc1OC(=O)CCCC(=O)n2nnc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A05 compound treatment 0.0333 0.0333 4.51 0.0255 0.0264 3.86 5.9172 0.997 3209897 TimTec1_002117 C(Nc1ccc(NCc2cccs2)cc1)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A06 compound treatment 0.0103 0.0103 1.39 0.0045 0.00544 0.79 1.5479 0.9644 3083652 TimTec1_002118 CCN(CC)C(=S)NC1CCCCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A07 compound treatment 0.0173 0.0173 2.34 0.0215 0.0224 3.28 3.9723 0.9865 3209898 TimTec1_002119 Cn1c(=O)c(C/2=NNC(=O)\C2=C/C=C/c3ccccc3)c(O)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A08 compound treatment 0.0073 0.00731 0.99 0.0115 0.0124 1.81 1.9829 0.9594 1389733 TimTec1_002120 OC1(CCCCC1)c2cc(=N)sc3nc4ccccc4n23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A09 compound treatment -0.0767 -0.0767 -10.38 -0.0775 -0.0766 -11.19 -15.2541 -0.9993 3209899 TimTec1_002121 Cn1c(SCc2ccccc2)nc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A10 compound treatment 0.0103 0.0103 1.39 0.0065 0.00744 1.09 1.7546 0.9924 3209900 TimTec1_002122 CN1C(=O)C(=Cc2ccc(o2)c3cccc(Cl)c3)C(=O)N(C)C1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A11 compound treatment 0.0113 0.0113 1.53 0.0075 0.00844 1.23 1.9536 0.9943 3083655 TimTec1_002123 CC(Sc1nnnn1c2ccccc2)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A12 compound treatment 0.0273 0.0273 3.7 0.0235 0.0244 3.57 5.1362 0.9998 1256717 TimTec1_002124 O=C(Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc23)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A13 compound treatment -0.0157 -0.0157 -2.13 -0.0075 -0.00656 -0.96 -2.1807 -0.9354 3083658 TimTec1_002125 CCn1c(ccc1c2ccccc2)C(O)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A14 compound treatment 0.0013 0.00131 0.18 -0.0045 -0.00356 -0.52 -0.2425 -0.4408 3209901 TimTec1_002126 CN1/C(=C/C(=S)C(C)(C)C)/Sc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A15 compound treatment -0.0037 -0.0037 -0.5 -0.0075 -0.00658 -0.96 -1.0341 -0.9537 1429079 TimTec1_002127 O=C(CC1CCC1)Nc2ccc(Oc3ccccc3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A16 compound treatment 0.0113 0.0113 1.53 0.0075 0.00842 1.23 1.9515 0.9941 1196328 TimTec1_002128 CC(C)CN(CC(C)C)CN1C(=O)c2ccccc2C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A17 compound treatment 0.0393 0.0393 5.32 0.0335 0.0344 5.03 7.3181 0.9996 3083661 TimTec1_002129 Clc1ccc(CSc2n[nH]c(=O)[nH]c2=O)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A18 compound treatment 0.0103 0.0103 1.39 0.0075 0.00844 1.23 1.8579 0.9981 1702303 TimTec1_002130 COC(=O)C1CCc2sc(N)c(C(=O)OC)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A19 compound treatment -0.0197 -0.0197 -2.67 -0.0155 -0.0146 -2.13 -3.3922 -0.9938 1553773 TimTec1_002131 Oc1ccccc1CNc2ccc(cc2)C3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A20 compound treatment 0.0143 0.0143 1.94 0.0245 0.0254 3.71 3.9951 0.9539 3083664 TimTec1_002132 CC1CCCCC1NC(=O)c2ccccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A21 compound treatment 0.0573 0.0573 7.76 0.0691 0.07 10.23 12.7192 0.9907 1072652 TimTec1_002133 O=C(Nc1sc2CCCCc2c1C#N)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A22 compound treatment 0.0183 0.0183 2.48 0.0095 0.0104 1.53 2.8313 0.9729 1225174 TimTec1_002134 Clc1ccccc1NC(=O)N(C(CC(=O)C2CC2)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A23 mock treatment 0.0063 0.00631 0.85 5.0E-4 0.00144 0.21 0.7527 0.8554 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 A24 positive control -0.0897 -0.0897 -12.14 -0.0945 -0.0936 -13.67 -18.2549 -0.9982 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B01 compound treatment 0.0093 0.00931 1.26 0.0075 0.00844 1.23 1.7631 0.9999 3209902 TimTec1_002135 CCC(C)NC(=O)Nc1ccc(Br)cc1F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B02 compound treatment -0.0167 -0.0167 -2.26 -0.0165 -0.0156 -2.28 -3.2084 -1.0 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B03 compound treatment 0.0093 0.00931 1.26 0.0035 0.00444 0.65 1.3499 0.9522 3209903 TimTec1_002137 Cc1ccc(CCNC(=O)NC(C)(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B04 compound treatment 0.0053 0.0053 0.72 0.0045 0.00544 0.79 1.0693 0.9987 1539581 TimTec1_002138 O=P(Cc1ccccc1)(N(CC2CCCO2)Cc3cccs3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B05 compound treatment 0.0173 0.0173 2.34 0.0165 0.0174 2.54 3.4557 0.9991 3083710 TimTec1_002139 Clc1ccc(NC(=O)c2ccc(CSc3ncccn3)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B06 compound treatment 0.0093 0.00931 1.26 0.0055 0.00644 0.94 1.5565 0.9896 3209904 TimTec1_002140 O=C1OC2(CCCCC2)C(=C1)NCCOC3(CC4CC5CC(C4)C3)C5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B07 compound treatment -0.0447 -0.0447 -6.05 -0.0425 -0.0416 -6.08 -8.5749 -1.0 3083712 TimTec1_002141 CCOC(=O)c1cc(Br)ccc1OCc2ccccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B08 compound treatment 0.0093 0.00931 1.26 0.0075 0.00844 1.23 1.7631 0.9999 1534717 TimTec1_002142 Nc1nnnn1CC(=O)OCC(=O)Nc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B09 compound treatment 0.0083 0.00831 1.13 0.0075 0.00844 1.23 1.6674 0.999 1230328 TimTec1_002143 NNC(=O)c1nnn(c1CN2CCCCC2)c3nonc3N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B10 compound treatment 0.0613 0.0613 8.3 0.0481 0.049 7.16 10.9324 0.9973 3209905 TimTec1_002144 CCN(CC)C(=O)CSc1nc(N)c(C#N)c(CC(C)C)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B11 compound treatment 0.0053 0.00531 0.72 5.0E-4 0.00144 0.21 0.657 0.877 1502579 TimTec1_002145 CCC(=O)Nc1cccc(c1)c2nc3ccccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B12 compound treatment 0.003 0.003 0.41 0.001 0.00192 0.28 0.4855 0.9835 3209906 TimTec1_002146 Cc1ccc2[nH]c(=O)c(/C=N/C(CO)(CO)CO)c(O)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B13 compound treatment 0.0273 0.0273 3.7 0.0535 0.0544 7.95 8.2357 0.9393 1455910 TimTec1_002147 O=C(CCc1ccccc1)Nc2ccc(cc2)c3nc4ccccc4o3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B14 compound treatment 0.0673 0.0673 9.11 0.0581 0.059 8.62 12.5399 0.9996 3083716 TimTec1_002148 CC(NC(=S)NC(=O)c1cccs1)C2(CC3CC4CC(C3)C2)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B15 compound treatment 0.0043 0.0043 0.58 0.0045 0.00542 0.79 0.9715 0.9886 1725795 TimTec1_002149 CC(C)(C)c1ccccc1OCC(=O)NCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B16 compound treatment 0.0173 0.0173 2.34 0.0175 0.0184 2.69 3.5591 0.9976 3210019 TimTec1_002150 CCC1CC(CNC=C2C(=O)CC(C)(C)CC2=O)C1(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B17 compound treatment 0.0093 0.00931 1.26 0.0115 0.0124 1.81 2.1743 0.9842 1148431 TimTec1_002151 CC1CN(CC(C)O1)C(=O)c2cccc(c2)C(=O)N3CC(C)OC(C)C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B18 compound treatment 0.0063 0.00631 0.85 0.0055 0.00644 0.94 1.2693 0.9989 3210020 TimTec1_002152 COc1ccc(CCC(=O)Nc2cccc(C)n2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B19 compound treatment -0.0017 -0.00169 -0.23 -0.0025 -0.00156 -0.23 -0.323 -1.0 1183356 TimTec1_002153 COC(=O)C(c1ccccc1)C2(O)CC(C)N(C)CC2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B20 compound treatment -0.0267 -0.0267 -3.61 -0.0165 -0.0156 -2.28 -4.1656 -0.9752 3083720 TimTec1_002154 Cc1cc(O)ccc1Sc2ccc(O)cc2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B21 compound treatment 0.0103 0.0103 1.39 0.0105 0.0114 1.67 2.1658 0.996 3210021 TimTec1_002155 CC(C)C1N2C(=S)NC(C)(C)CC2(C)OC1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B22 compound treatment 0.0053 0.0053 0.72 0.0015 0.00244 0.36 0.7594 0.9477 1240094 TimTec1_002156 COc1ccccc1C(=O)Nc2ccc(CC#N)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B23 mock treatment 3.0E-4 3.12E-4 0.04 0.0025 0.00345 0.5 0.386 0.7638 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 B24 positive control -0.0897 -0.0897 -12.14 -0.0945 -0.0936 -13.67 -18.2549 -0.9982 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C01 compound treatment 0.0083 0.00831 1.13 0.0035 0.00445 0.65 1.2552 0.9659 3210022 TimTec1_002157 OCCNC(=O)c1cccc(c1)C(=O)NCCO 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C02 compound treatment 0.0063 0.00631 0.85 0.0065 0.00744 1.09 1.3726 0.9929 3210023 TimTec1_002158 Cn1nccc1Nc2ccc(OC(=O)c3ccnn3C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C03 compound treatment 0.0073 0.00731 0.99 0.0035 0.00445 0.65 1.1594 0.9792 3083722 TimTec1_002159 COC(=O)c1ccc(NC(=S)N(CC(C)C)CC(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C04 compound treatment -0.0237 -0.0237 -3.21 -0.0155 -0.0146 -2.13 -3.7751 -0.9802 3210024 TimTec1_002160 Cc1ccc(OC(=O)c2ccccc2)c(c1)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C05 compound treatment 0.0063 0.0063 0.85 0.0075 0.00844 1.23 1.475 0.9838 3083724 TimTec1_002161 OC(=O)CC(Sc1cccs1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C06 compound treatment 0.0013 0.00131 0.18 -0.0025 -0.00156 -0.23 -0.0358 -0.1239 1038092 TimTec1_002162 Cc1ccc(O)c(c1)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C07 compound treatment 0.0093 0.00931 1.26 0.0035 0.00444 0.65 1.3499 0.9522 1602769 TimTec1_002163 Cc1ccc(cc1)c2nn(C3OC(CO)C(O)C3O)c(=S)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C08 compound treatment 0.0213 0.0213 2.88 0.0295 0.0304 4.44 5.1817 0.9781 1372480 TimTec1_002164 OC1CC(N(C1)C(=O)Oc2ccccc2)C(=O)OCC(=O)c3ccc(cc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C09 compound treatment 0.0163 0.0163 2.21 0.0145 0.0154 2.25 3.1534 0.9999 3083763 TimTec1_002165 Clc1ccc(cc1Cl)N2NC(=O)/C(=C/C=C/c3ccccc3)/C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C10 compound treatment 0.0083 0.0083 1.12 0.0075 0.00842 1.23 1.6644 0.999 3083765 TimTec1_002166 CC1(C)CC(=O)C/C(=N\c2ccc3[nH]c(=O)[nH]c3c2)/C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C11 compound treatment 0.0093 0.00931 1.26 0.0055 0.00644 0.94 1.5565 0.9896 3210025 TimTec1_002167 CNC(=O)c1cccc(NC(=S)NC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C12 compound treatment -0.0277 -0.0277 -3.75 -0.0265 -0.0256 -3.74 -5.2945 -1.0 3210026 TimTec1_002168 Clc1ccccc1C(=O)Oc2ccc3ccccc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C13 compound treatment 0.0083 0.00831 1.13 0.0035 0.00445 0.65 1.2552 0.9659 1014674 TimTec1_002169 OC(=O)c1ccc([nH]1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C14 compound treatment 0.0033 0.0033 0.45 -5.0E-4 4.37E-4 0.06 0.3613 0.8 1322060 TimTec1_002170 COc1ccccc1C(=O)Nc2ccc(C)cc2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C15 compound treatment -0.0217 -0.0217 -2.94 -0.0315 -0.0306 -4.47 -5.2367 -0.9793 3083771 TimTec1_002171 COC(=O)c1ccccc1/N=C/C=C(/O)\c2ccc(Br)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C16 compound treatment 0.0143 0.0143 1.94 0.0185 0.0194 2.84 3.3752 0.9827 1430542 TimTec1_002172 CC(C)c1ccccc1NC(=O)c2cc3ccccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C17 compound treatment 0.0113 0.0113 1.53 0.0135 0.0144 2.11 2.5714 0.9877 1190438 TimTec1_002173 OC(=O)c1ccc(CNC(=O)c2cocc2C(=O)O)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C18 compound treatment 0.0183 0.0183 2.48 0.0035 0.00442 0.65 2.2084 0.8625 1645535 TimTec1_002174 Cc1ccccc1NC(=O)Nc2ccc(OCc3ccccc3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C19 compound treatment -0.0187 -0.0187 -2.53 -0.0135 -0.0126 -1.84 -3.0899 -0.9877 3210027 TimTec1_002175 Clc1ccc(cc1)C2CC(=NN2c3ccccc3)C4CC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C20 compound treatment 0.0463 0.0463 6.27 0.0465 0.0474 6.93 9.3312 0.9988 1618185 TimTec1_002176 Cc1ccc(cc1)c2ccc(OCC(=O)NC3CCCC3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C21 compound treatment 0.008 0.008 1.08 0.01 0.0109 1.6 1.8939 0.9822 1272849 TimTec1_002177 OC(=O)CCc1nc2ccccc2nc1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C22 compound treatment 0.0043 0.00431 0.58 0.0075 0.00844 1.23 1.2845 0.9417 3210028 TimTec1_002178 C(Oc1ccc(/C=N/n2nnnc2Nc3ccccc3)cc1)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C23 mock treatment 0.0013 0.00131 0.18 -0.0105 -0.00958 -1.4 -0.8644 -0.6125 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 C24 positive control -0.0887 -0.0887 -12.01 -0.0935 -0.0926 -13.53 -18.0559 -0.9982 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D01 compound treatment 0.0053 0.0053 0.72 0.0055 0.00644 0.94 1.1726 0.9911 1308579 TimTec1_002179 COc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D02 compound treatment 0.0073 0.00731 0.99 0.0035 0.00444 0.65 1.1584 0.9789 3083776 TimTec1_002180 CCSc1nnc(C)c2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D03 compound treatment -0.0247 -0.0247 -3.34 -0.0275 -0.0266 -3.88 -5.1106 -0.9972 3210029 TimTec1_002181 Fc1ccccc1NC(=O)CCCCc2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D04 compound treatment 0.0013 0.00131 0.18 -0.0075 -0.00656 -0.96 -0.5524 -0.5665 1325980 TimTec1_002182 CN1CCN(CC1)C(=S)NC(CC(=O)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D05 compound treatment -0.0047 -0.00469 -0.63 -0.0065 -0.00558 -0.82 -1.0255 -0.9923 3083779 TimTec1_002183 O=C(CSC1=NCCS1)NC(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D06 compound treatment -0.0067 -0.00669 -0.91 -0.0045 -0.00356 -0.52 -1.0083 -0.9655 1681619 TimTec1_002184 CC1(C)CC(CC(C)(C)N1)NC(=O)c2ccc(cc2)n3cnnn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D07 compound treatment 0.0063 0.00631 0.85 0.0015 0.00244 0.36 0.856 0.9247 3083781 TimTec1_002185 COC(=O)c1ccc(CSc2nccn2C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D08 compound treatment -0.0127 -0.0127 -1.72 -5.0E-4 4.17E-4 0.06 -1.1724 -0.6816 1532072 TimTec1_002186 CCN(CC)CCN1C(=O)Cn2c(C)c(C)c3cccc1c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D09 compound treatment 0.0073 0.0073 0.99 0.0145 0.0154 2.25 2.2919 0.9317 3083783 TimTec1_002187 Clc1ccc(/C=C/C(=O)NCC2CCCO2)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D10 compound treatment 0.0043 0.0043 0.58 0.0075 0.00842 1.23 1.2815 0.9417 1189768 TimTec1_002188 CCCc1cc(O)nc(SCC(=O)NCC2(CC3CC4CC(C3)C2)C4)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D11 compound treatment 0.0083 0.00831 1.13 0.0095 0.0104 1.52 1.872 0.989 1607604 TimTec1_002189 CCC(=O)Nc1cc2ccccc2cc1NC(=O)CC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D12 compound treatment 0.0073 0.00731 0.99 0.0035 0.00444 0.65 1.1584 0.9789 1415304 TimTec1_002190 O=C(CC(C1C(=O)NC(=S)NC1=O)c2ccccc2)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D13 compound treatment 0.0053 0.0053 0.72 0.0035 0.00444 0.65 0.966 0.9987 3083786 TimTec1_002191 Cn1c(SCC(=O)NN)nnc1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D14 compound treatment 3.0E-4 3.12E-4 0.04 -0.0035 -0.00256 -0.37 -0.2349 -0.6233 1536582 TimTec1_002192 CC(=O)OC(OC(=O)C)C1(OC2C=C1)C3C2C(=O)N(C3=O)c4ccc(OC(=O)C)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D15 compound treatment -0.0167 -0.0167 -2.26 -0.0185 -0.0176 -2.57 -3.415 -0.998 3083820 TimTec1_002193 FC(F)(F)Oc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D16 compound treatment 0.0083 0.00831 1.13 0.0105 0.0114 1.67 1.9753 0.9816 3210030 TimTec1_002194 COc1ccc(cc1)C(CC(=O)O)NC(=O)Cc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D17 compound treatment 0.0123 0.0123 1.67 0.0085 0.00944 1.38 2.1526 0.9956 1372790 TimTec1_002195 Cc1cccc(N2CCN(CC2)C(=O)CN3C(=O)c4ccccc4C3=O)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D18 compound treatment 0.0083 0.0083 1.12 -0.0095 -0.00858 -1.25 -0.092 -0.0546 3210031 TimTec1_002196 COc1ccc(Cl)c(c1)C(=O)OCC(=O)Nc2ccc(F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D19 compound treatment -0.0227 -0.0227 -3.07 -0.0235 -0.0226 -3.3 -4.5059 -0.9994 1594222 TimTec1_002197 CCC(=O)OC1(Cc2ccc(CC)cc2)CC(C)N(C)CC1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D20 compound treatment -0.0907 -0.0907 -12.28 -0.0535 -0.0526 -7.68 -14.1147 -0.9745 3083824 TimTec1_002198 S=C(NC1CCCCC1)NN2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D21 compound treatment 0.0103 0.0103 1.39 0.0105 0.0114 1.67 2.1658 0.996 1669241 TimTec1_002199 CC1(O)N(CC(=O)O)C(=O)OC21CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D22 compound treatment 0.0073 0.00731 0.99 0.0055 0.00644 0.94 1.365 0.9997 1421950 TimTec1_002200 Nc1ccc(CC(CCC(=O)O)C(=O)O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D23 mock treatment 0.0013 0.00131 0.18 -5.0E-4 4.37E-4 0.06 0.1708 0.9047 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 D24 positive control -0.0897 -0.0897 -12.14 -0.0915 -0.0906 -13.24 -17.945 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E01 compound treatment 0.0043 0.0043 0.58 0.0015 0.00245 0.36 0.6647 0.9726 1882539 TimTec1_002201 CCCNC(=O)c1ccccc1N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E02 compound treatment 0.0053 0.00531 0.72 0.0035 0.00444 0.65 0.9669 0.9987 1476398 TimTec1_002202 Fc1ccccc1OC(=O)CCCC(=O)Nc2cccc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E03 compound treatment 0.0063 0.00631 0.85 0.0055 0.00644 0.94 1.2693 0.9989 3083828 TimTec1_002203 COC(=O)c1ccc(NC(=O)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E04 compound treatment -0.0267 -0.0267 -3.61 -0.0215 -0.0206 -3.01 -4.6822 -0.9958 3210032 TimTec1_002204 CC(C)(C)c1cc(Cl)cc(c1)C(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E05 compound treatment 0.0073 0.00731 0.99 0.0035 0.00445 0.65 1.1594 0.9792 1345007 TimTec1_002205 COc1ccc(OC)c(c1)S(=O)(=O)c2c(OC)ccc(OC)c2C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E06 compound treatment 0.0093 0.0093 1.26 0.0085 0.00944 1.38 1.8655 0.999 1083599 TimTec1_002206 C1CCN(CC1)SN2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E07 compound treatment 0.0053 0.00531 0.72 0.0095 0.0104 1.52 1.5868 0.9412 3083830 TimTec1_002207 Nc1nnc(CSc2cccc3cccnc23)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E08 compound treatment 0.0073 0.00731 0.99 0.0095 0.0104 1.52 1.7783 0.9781 1510605 TimTec1_002208 COC(=O)Nc1c(C)n(C)n(c2ccccc2)c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E09 compound treatment -0.0097 -0.00969 -1.31 0.0125 0.0134 1.96 0.4588 0.1945 3210148 TimTec1_002209 Brc1cccc(c1)N2NC(=O)/C(=C/3\C(=O)Nc4ccccc34)/C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E10 compound treatment 0.0073 0.00731 0.99 0.0105 0.0114 1.67 1.8795 0.969 1411763 TimTec1_002210 CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E11 compound treatment -0.0017 -0.00169 -0.23 -5.0E-4 4.17E-4 0.06 -0.1185 -0.5009 3210149 TimTec1_002211 OCCN(CCO)CC(O)C1(CC2CC3CC(C2)C1)C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E12 compound treatment 0.0073 0.0073 0.99 0.0085 0.00944 1.38 1.674 0.9867 1920607 TimTec1_002212 CC(C)CN(CC(C)C)C(=O)Nc1ccccc1C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E13 compound treatment 0.0063 0.00631 0.85 0.0065 0.00744 1.09 1.3726 0.9929 1527966 TimTec1_002213 Cc1cc(C)cc(OCc2ccc(o2)C(=O)NN)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E14 compound treatment -0.0197 -0.0197 -2.67 -0.0185 -0.0176 -2.57 -3.7022 -0.9998 1183896 TimTec1_002214 CN(Cc1c(C)nc2c(C)cc(C)cc2c1O)C3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E15 compound treatment 0.0053 0.00531 0.72 0.0065 0.00745 1.09 1.2779 0.9798 3083835 TimTec1_002215 CC1(C)CC(CC(C)(C)N1)/N=C/c2ccccc2O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E16 compound treatment 0.0093 0.00931 1.26 0.0055 0.00644 0.94 1.5565 0.9896 1259208 TimTec1_002216 CC(C)CN(CC(C)C)C(=O)COc1ccc(cc1)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E17 compound treatment 0.0093 0.00931 1.26 0.0035 0.00444 0.65 1.3499 0.9522 1657881 TimTec1_002217 COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E18 compound treatment 0.0273 0.0273 3.7 0.0175 0.0184 2.69 4.5163 0.9878 1561850 TimTec1_002218 O=C(Nc1ccc(cc1)C(=O)OC2CCCCC2)c3ccncc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E19 compound treatment 0.011 0.011 1.49 0.001 0.00192 0.28 1.2513 0.8256 3210150 TimTec1_002219 COc1ccc(/C=C\2/SC(=S)N(CCC(=O)O)C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E20 compound treatment 0.0013 0.0013 0.18 -0.0035 -0.00256 -0.37 -0.1401 -0.3386 1395502 TimTec1_002220 O=C(CCc1ccccc1)Nc2ccc(cc2)C(=O)OC3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E21 compound treatment 0.0053 0.0053 0.72 0.0015 0.00242 0.35 0.7573 0.9466 3210151 TimTec1_002221 OC(=O)CCCNc1ncnc2ccc(Br)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E22 compound treatment 0.0033 0.00331 0.45 0.0015 0.00244 0.36 0.5689 0.9935 1511409 TimTec1_002222 O=C1NC(=O)C(CCc2ccncc2)(CCc3ccncc3)C(=O)N1Cc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E23 mock treatment -0.0017 -0.00169 -0.23 -0.0015 -5.63E-4 -0.08 -0.2197 -0.9048 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 E24 positive control -0.0897 -0.0897 -12.14 -0.0935 -0.0926 -13.53 -18.1516 -0.9985 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F01 compound treatment 0.0053 0.0053 0.72 0.0085 0.00942 1.38 1.4805 0.954 3083870 TimTec1_002223 Cc1ccc(NC(=O)Nc2ccc(cc2)C(C)(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F02 compound treatment 0.0313 0.0313 4.24 0.0235 0.0244 3.57 5.5191 0.9963 3210152 TimTec1_002224 NC(=O)c1sc2NC3=C(C(c2c1N)c4ccc(Cl)cc4)C(=O)c5ccccc35 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F03 compound treatment 0.003 0.003 0.41 0.004 0.00492 0.72 0.7954 0.9636 3083874 TimTec1_002225 NC1=C(C#N)C(C(=C(N)O1)C#N)c2cc(Br)cs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F04 compound treatment 0.0303 0.0303 4.1 0.0305 0.0314 4.59 6.1466 0.9984 1118827 TimTec1_002226 CC(NC(=O)c1ccccc1OCC(=O)NC2(CC3CC4CC(C3)C2)C4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F05 compound treatment 0.0053 0.00531 0.72 0.0075 0.00844 1.23 1.3802 0.9671 3083876 TimTec1_002227 O=C(COc1ccccc1)N2CCNC2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F06 compound treatment 0.0013 0.00131 0.18 0.0025 0.00345 0.5 0.4818 0.902 1468407 TimTec1_002228 NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(c3ccco3)n2CC=C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F07 compound treatment -0.0017 -0.0017 -0.23 -0.0075 -0.00658 -0.96 -0.8426 -0.8521 3083878 TimTec1_002229 COC(=O)c1ccc(COc2ccccc2Br)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F08 compound treatment 0.0023 0.00231 0.31 0.0085 0.00944 1.38 1.1964 0.8461 3210153 TimTec1_002230 Nc1cc(=O)[nH]c(=O)n1CC2(CC3CC4CC(C3)C2)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F09 compound treatment 0.0063 0.00631 0.85 0.0075 0.00844 1.23 1.4759 0.984 3083880 TimTec1_002231 O=C(NC1CCCCCC1)C2CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F10 compound treatment 0.0213 0.0213 2.88 0.0325 0.0334 4.88 5.4917 0.9684 1289043 TimTec1_002232 O=C(CSc1nc2ccccc2s1)NCCC3(CC4CC5CC(C4)C3)C5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F11 compound treatment -0.0087 -0.0087 -1.18 -0.0015 -5.83E-4 -0.09 -0.8928 -0.7563 1333172 TimTec1_002233 Brc1ccc(cc1)C(=O)Nc2cccc(c2)c3nc4ccccc4o3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F12 compound treatment 0.0043 0.00431 0.58 0.0095 0.0104 1.52 1.4911 0.9132 1335464 TimTec1_002234 CCn1ccnc1P(=O)(N2CCOCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F13 compound treatment 0.0293 0.0293 3.97 0.0265 0.0274 4.01 5.6376 1.0 3083883 TimTec1_002235 CCN(CC)/C=C/1\SC(=S)N(C1=O)c2ccc(OC)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F14 compound treatment 0.0393 0.0393 5.32 0.0335 0.0344 5.03 7.3181 0.9996 3210154 TimTec1_002236 COc1cc(/C=c/2\sc3=NN=C(C(c4ccccc4)n3\c2=N\CCO)c5ccccc5)ccc1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F15 compound treatment -0.0027 -0.0027 -0.37 -0.0085 -0.00758 -1.11 -1.0417 -0.8929 3083885 TimTec1_002237 COc1ccc(NC(=O)CCCOc2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F16 compound treatment 0.0143 0.0143 1.94 0.0125 0.0134 1.96 2.7553 1.0 3210155 TimTec1_002238 O=C(C(c1ccccc1)c2ccccc2)N3CCNC3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F17 compound treatment 0.0163 0.0163 2.21 0.0175 0.0184 2.69 3.4633 0.9952 3210156 TimTec1_002239 Oc1ccc2ccccc2c1/C=N/c3ccc(cc3)S(=O)(=O)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F18 compound treatment -0.0237 -0.0237 -3.21 -0.0215 -0.0206 -3.01 -4.395 -0.9995 3083888 TimTec1_002240 CC(C)(C)c1ccc(cc1)C(=O)n2cc(Cl)cn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F19 compound treatment -0.0177 -0.0177 -2.4 -0.0325 -0.0316 -4.61 -4.9571 -0.9534 3210157 TimTec1_002241 Cc1sc(C)c(CNc2ccccc2)c1CNc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F20 compound treatment -0.0237 -0.0237 -3.21 -0.0235 -0.0226 -3.3 -4.6016 -0.9999 3083890 TimTec1_002242 C/C=C/C(=O)c1cc(Cl)ccc1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F21 compound treatment 0.0023 0.0023 0.31 -0.0015 -5.83E-4 -0.09 0.1602 0.4957 3083891 TimTec1_002243 CC(C)c1c(C#N)c(N)nc(SCC(=O)N)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F22 compound treatment 0.0163 0.0163 2.21 0.0235 0.0244 3.57 4.0832 0.9733 3210158 TimTec1_002244 CC(C)c1nc2c(Br)cc(Br)cc2c(=S)[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F23 mock treatment -0.0027 -0.00269 -0.36 -5.0E-4 4.37E-4 0.06 -0.2121 -0.5742 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 F24 positive control -0.0907 -0.0907 -12.28 -0.0935 -0.0926 -13.53 -18.2474 -0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G01 compound treatment 0.0033 0.00331 0.45 0.0025 0.00344 0.5 0.6722 0.9984 3210159 TimTec1_002245 O=C(Nc1ccccc1)Nc2ccccc2C(=O)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G02 compound treatment 0.0023 0.00231 0.31 -0.0015 -5.63E-4 -0.08 0.1632 0.5042 3083894 TimTec1_002246 CC1CCC(CC1)OC(=O)CCC(=O)Nc2ccc(Br)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G03 compound treatment 0.0053 0.00531 0.72 0.0015 0.00244 0.36 0.7603 0.9475 1604712 TimTec1_002247 CNC(=O)Nc1ccc(cc1)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G04 compound treatment 0.006 0.006 0.81 0.006 0.00692 1.01 1.2892 0.9941 3083896 TimTec1_002248 CC(C)Nc1ccc(cc1)n2nc3ccccc3[n+]2[O-] 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G05 compound treatment -0.0627 -0.0627 -8.49 -0.0625 -0.0616 -9.0 -12.3642 -0.9996 3210160 TimTec1_002249 COc1ccc2nc(sc2c1)/C(=N/O)/N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G06 compound treatment -0.0207 -0.0207 -2.8 -0.0165 -0.0156 -2.28 -3.5913 -0.9947 3083961 TimTec1_002250 CC(C)(C)c1ccc(O)c(c1)C(=O)Oc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G07 compound treatment -0.0047 -0.0047 -0.64 -0.0025 -0.00158 -0.23 -0.6132 -0.9062 1508878 TimTec1_002251 Cc1ccc(cc1C)C(=O)COC(=O)C2C(C3CC2C=C3)C(=O)OCC(=O)c4ccc(C)c(C)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G08 compound treatment -0.0167 -0.0167 -2.26 -0.0065 -0.00558 -0.82 -2.1752 -0.9051 1208353 TimTec1_002252 N#Cc1nc(oc1NCCN2CCCCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G09 compound treatment 0.009 0.009 1.22 0.013 0.0139 2.03 2.2996 0.97 3210161 TimTec1_002253 CCOc1ccc(/C=C/2\NC(=S)NC2=O)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G10 compound treatment 0.0293 0.0293 3.97 0.0345 0.0354 5.17 6.4641 0.9914 3083965 TimTec1_002254 O=c/1[nH]\c(=C\c2ccco2)\c(=O)[nH]\c1=C/c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G11 compound treatment 0.0303 0.0303 4.1 0.0395 0.0404 5.91 7.0764 0.9842 3210162 TimTec1_002255 CCOC(=O)C1=C(C)OC2=C(C1c3ccc(CC)s3)C(=O)CC(C)(C)C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G12 compound treatment 0.0043 0.0043 0.58 0.0065 0.00742 1.08 1.1781 0.9576 1549435 TimTec1_002256 OC(=O)CNc1nc(nc2ccccc12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G13 compound treatment 0.0153 0.0153 2.07 0.0455 0.0464 6.78 6.2604 0.8828 3210163 TimTec1_002257 Cc1cc(nc2cc(nn12)C(=O)Nc3ccccc3C(F)(F)F)c4ccc(F)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G14 compound treatment 0.0033 0.00331 0.45 0.0025 0.00344 0.5 0.6722 0.9984 3083968 TimTec1_002258 Brc1ccc2ncn(CC=C)c(=O)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G15 compound treatment -0.073 -0.073 -9.88 -0.075 -0.0741 -10.82 -14.6417 -0.999 3210164 TimTec1_002259 O/C(=C/C=N/Cc1ccccc1)/c2ccc(Br)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G16 compound treatment -0.0057 -0.0057 -0.77 0.0035 0.00444 0.65 -0.087 -0.0863 3083970 TimTec1_002260 CCc1ccc(OCCCC(=O)Nc2nnc[nH]2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G17 compound treatment 0.0353 0.0353 4.78 0.0395 0.0404 5.91 7.5551 0.9945 1157670 TimTec1_002261 Fc1ccc(cc1)C(=O)CNc2ccc3c(c2)oc4ccccc43 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G18 compound treatment 0.0223 0.0223 3.02 0.0235 0.0244 3.57 4.6576 0.9966 1710239 TimTec1_002262 CC(C)c1cccc(C)c1NC(=O)c2ccncc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G19 compound treatment 0.0073 0.0073 0.99 0.0375 0.0384 5.61 4.6681 0.819 3210165 TimTec1_002263 S=C(N/C(=N/c1ccccc1)/c2ccccc2)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G20 compound treatment 0.0023 0.0023 0.31 0.0035 0.00442 0.65 0.6767 0.9442 1693000 TimTec1_002264 CCS(=O)(=O)c1ccc(NC(=O)c2ccccc2)c(O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G21 compound treatment 0.0303 0.0303 4.1 0.0425 0.0434 6.34 7.3864 0.9777 1686276 TimTec1_002265 CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1NCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G22 compound treatment -0.0497 -0.0497 -6.73 -0.0475 -0.0466 -6.81 -9.5701 -1.0 1208703 TimTec1_002266 CCc1ccc(cc1)C2=CC(C(C#N)C(=O)N2)c3cccc(Br)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G23 mock treatment -7.0E-4 -6.86E-4 -0.09 -0.0015 -5.63E-4 -0.08 -0.1238 -0.9982 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 G24 positive control -0.0907 -0.0907 -12.28 -0.0925 -0.0916 -13.38 -18.144 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H01 compound treatment 0.0033 0.00331 0.45 0.0025 0.00344 0.5 0.6722 0.9984 3083974 TimTec1_002267 COc1cccc(NC(=O)Nc2nncs2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H02 compound treatment -0.0037 -0.00369 -0.5 -0.0085 -0.00756 -1.11 -1.1344 -0.9355 3210281 TimTec1_002268 Cc1ccc(NC(=O)COC(=O)CSc2nnc([nH]2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H03 compound treatment 0.0223 0.0223 3.02 0.0275 0.0284 4.15 5.0708 0.9878 3083976 TimTec1_002269 O=c1oc(ns1)c2cc3ccccc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H04 compound treatment 0.0063 0.00631 0.85 0.0035 0.00444 0.65 1.0627 0.9907 3210282 TimTec1_002270 Cc1ccc2c(nc3s/c(=C\c4ccc(o4)c5ccccc5F)/c(=O)n32)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H05 compound treatment 0.0053 0.00531 0.72 0.0025 0.00344 0.5 0.8636 0.9846 3083979 TimTec1_002271 O=C(CSc1ccccn1)NC(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H06 compound treatment -0.0077 -0.0077 -1.04 -0.0075 -0.00658 -0.96 -1.417 -0.9992 1698408 TimTec1_002272 NC(=O)C1C(=NC(=C(C#N)C21CCCCC2)N)SCC(=O)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H07 compound treatment 0.0093 0.00931 1.26 0.0175 0.0184 2.69 2.7942 0.9403 3083981 TimTec1_002273 COc1ccccc1/C=C/C(=O)Nc2sc3CCCc3c2C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H08 compound treatment 0.0073 0.00731 0.99 0.0105 0.0114 1.67 1.8795 0.969 1633716 TimTec1_002274 CC1CCN(CC1)C(=O)c2scc3CCCCc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H09 compound treatment -0.0127 -0.0127 -1.72 -5.0E-4 4.37E-4 0.06 -1.1703 -0.6804 1434772 TimTec1_002275 Cc1cccc(NC(=O)c2cccc(Br)c2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H10 compound treatment 0.0213 0.0213 2.88 0.0255 0.0264 3.86 4.7685 0.9897 1459322 TimTec1_002276 COC(=O)c1ccc2CN(Cc2c1)c3ccc(Br)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H11 compound treatment 0.0053 0.0053 0.72 0.0105 0.0114 1.67 1.6871 0.929 1227803 TimTec1_002277 CC(=O)Oc1ccc(cc1)C(C)(C)c2ccc(OC(=O)C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H12 compound treatment 0.0063 0.00631 0.85 0.0175 0.0184 2.69 2.507 0.888 1246806 TimTec1_002278 O=C(COc1ccccc1)Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H13 compound treatment 0.0053 0.0053 0.72 0.0135 0.0144 2.11 1.9971 0.8974 3210283 TimTec1_002279 C[C@@H](N1C[C@@H](CO)OC1=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H14 compound treatment -0.0027 -0.00269 -0.36 5.0E-4 0.00144 0.21 -0.1083 -0.2575 1334040 TimTec1_002280 OC(=O)CCN1CCn2c3C1CCCc3c4cc(ccc24)C5CCCCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H15 compound treatment 0.0043 0.0043 0.58 0.0095 0.0104 1.52 1.4881 0.9131 3084053 TimTec1_002281 CCCNC(=O)N(C)Cc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H16 compound treatment 0.0193 0.0193 2.61 0.0275 0.0284 4.15 4.7837 0.9751 1566880 TimTec1_002282 CCOc1ccc(NC(=O)Cc2ccccc2OC)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H17 compound treatment -0.0027 -0.0027 -0.37 0.0105 0.0114 1.67 0.9213 0.5395 1399838 TimTec1_002283 CC(C)N1C(n2oc(=O)n(c3cccc(Cl)c3)c2=O)C(C)(C)SC1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H18 compound treatment 0.0043 0.00431 0.58 0.0125 0.0134 1.96 1.799 0.8795 3084055 TimTec1_002284 Cc1ccccc1C(=O)n2cc(Cl)cn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H19 compound treatment 0.0053 0.0053 0.72 0.0075 0.00842 1.23 1.3772 0.9671 3210284 TimTec1_002285 CCSc1nnc2n(/N=C/c3cccs3)cnn12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H20 compound treatment 0.0053 0.00531 0.72 0.0135 0.0144 2.11 1.998 0.8976 3210285 TimTec1_002286 O=C(CSc1nnc(c2ccccc2)n1c3ccccc3)NC4CC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H21 compound treatment 0.0043 0.00431 0.58 0.0135 0.0144 2.11 1.9023 0.8703 1379455 TimTec1_002287 NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc(c2)N3C(=O)CCC3=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H22 compound treatment 0.0043 0.00431 0.58 0.0065 0.00742 1.08 1.1791 0.9579 3210286 TimTec1_002288 CC(Sc1ccc(Cl)cc1)C(=O)NCc2ccncc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H23 mock treatment 0.0023 0.00231 0.31 0.0015 0.00245 0.36 0.4742 0.9978 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 H24 positive control -0.0887 -0.0887 -12.01 -0.0925 -0.0916 -13.38 -17.9526 -0.9985 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I01 compound treatment 0.0053 0.00531 0.72 0.0025 0.00344 0.5 0.8636 0.9846 3084057 TimTec1_002289 COC(=O)c1ccc(NC(=S)N2CCOCC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I02 compound treatment 0.0083 0.00831 1.13 0.0055 0.00644 0.94 1.4608 0.996 3210287 TimTec1_002290 CCOc1ccc(NC(=O)C2CC=CCC2C(=O)OC(C)CC)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I03 compound treatment 0.0063 0.00631 0.85 0.0105 0.0114 1.67 1.7838 0.9517 1638709 TimTec1_002291 CNC(=O)Nc1ccc(cc1)C(=O)NC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I04 compound treatment -0.0697 -0.0697 -9.44 -0.0715 -0.0706 -10.31 -13.9642 -0.999 1005018 TimTec1_002292 Oc1ccc(Cl)cc1Sc2cc(Cl)ccc2O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I05 compound treatment 0.0093 0.00931 1.26 0.0055 0.00644 0.94 1.5565 0.9896 3210288 TimTec1_002293 Cc1cccc2c(O)c(/C=C/3\C(NN(C3=O)c4ccccc4)c5ccccc5)c(=O)[nH]c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I06 compound treatment 0.0053 0.00531 0.72 0.0075 0.00844 1.23 1.3802 0.9671 1025812 TimTec1_002294 CNC(=O)c1ccc(N)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I07 compound treatment -0.0147 -0.0147 -1.99 0.0045 0.00542 0.79 -0.8473 -0.3957 3210289 TimTec1_002295 O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)/C=C/c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I08 compound treatment -0.0097 -0.0097 -1.31 0.0045 0.00542 0.79 -0.3686 -0.2405 1738195 TimTec1_002296 Cc1ccc(cc1)N(C(=O)COc2c(C)cccc2C)S(=O)(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I09 compound treatment -0.083 -0.083 -11.24 -0.074 -0.0731 -10.68 -15.4956 -0.9997 3210290 TimTec1_002297 O=C/1NC(=S)S\C1=C\c2ccc(o2)c3ccc4C(=O)NC(=O)c4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I10 compound treatment 0.0063 0.00631 0.85 0.0125 0.0134 1.96 1.9905 0.9308 3084063 TimTec1_002298 Nc1cc(O)n(n1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I11 compound treatment -0.0317 -0.0317 -4.29 0.0175 0.0184 2.69 -1.1315 -0.2234 3210291 TimTec1_002299 CC(=C)C(=O)OCCc1ccc(O)c(c1)n2nc3ccccc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I12 compound treatment -0.035 -0.035 -4.74 -0.022 -0.0211 -3.08 -5.5284 -0.9783 1195244 TimTec1_002300 Cc1cc(Nc2ccc(Cl)cc2)c3ccccc3n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I13 compound treatment -0.0257 -0.0257 -3.48 -0.0125 -0.0116 -1.69 -3.6566 -0.9452 3210292 TimTec1_002301 FC(F)(F)c1ccccc1CN2CCN(CC3CC4CC3C=C4)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I14 compound treatment 0.0053 0.00531 0.72 0.0105 0.0114 1.67 1.6881 0.9293 1020410 TimTec1_002302 Nc1ccc(cc1)N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I15 compound treatment 0.0053 0.00531 0.72 0.0075 0.00842 1.23 1.3781 0.9673 1667680 TimTec1_002303 CC(Sc1nc(C)c(Oc2ccccc2)c(O)n1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I16 compound treatment -0.0227 -0.0227 -3.07 -0.0085 -0.00758 -1.11 -2.9562 -0.905 3084067 TimTec1_002304 Cc1ccc(OCc2ccc(Cl)cc2)c(c1)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I17 compound treatment -0.0467 -0.0467 -6.32 -0.0395 -0.0386 -5.64 -8.4564 -0.9984 1430919 TimTec1_002305 Cc1nonc1N(Cc2ccc(F)cc2)S(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I18 compound treatment 0.0063 0.00631 0.85 0.0135 0.0144 2.11 2.0938 0.9211 3210293 TimTec1_002306 O=C(CCCOc1ccccc1)NC2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I19 compound treatment 0.0103 0.0103 1.39 0.0145 0.0154 2.25 2.579 0.9734 1603996 TimTec1_002307 N#Cc1nc(oc1N2CCCCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I20 compound treatment -0.0267 -0.0267 -3.61 0.0095 0.0104 1.52 -1.4794 -0.3772 1030356 TimTec1_002308 O=C(Nc1ccccc1)Nc2cccc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I21 compound treatment 0.0043 0.0043 0.58 0.0145 0.0154 2.25 2.0047 0.8616 3210294 TimTec1_002309 CCOC(=O)c1cnc2ccc(OCC)cc2c1NCCCN3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I22 compound treatment 0.0223 0.0223 3.02 0.0295 0.0304 4.44 5.2775 0.9823 3084138 TimTec1_002310 Cc1cccc(CC2(Cc3cccc(C)c3)C(=O)OC(C)(C)OC2=O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I23 mock treatment 3.0E-4 3.12E-4 0.04 -5.0E-4 4.37E-4 0.06 0.0751 0.9799 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 I24 positive control -0.0897 -0.0897 -12.14 -0.0915 -0.0906 -13.24 -17.945 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J01 compound treatment -0.0067 -0.0067 -0.91 -0.0015 -5.63E-4 -0.08 -0.6993 -0.7681 3210295 TimTec1_002311 Clc1cccc(NC(=O)Nc2nncs2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J02 compound treatment 0.0103 0.0103 1.39 0.0075 0.00842 1.23 1.8558 0.998 3210296 TimTec1_002312 CCN1/C(=c\2/sc3nc4ccccc4n3c2=O)/Sc5ccc(OC)cc15 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J03 compound treatment -0.0017 -0.00169 -0.23 0.0025 0.00344 0.5 0.1936 0.3508 3084141 TimTec1_002313 O=c1oc(ns1)C2(CC3CC4CC(C3)C2)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J04 compound treatment 0.0103 0.0103 1.39 0.0075 0.00842 1.23 1.8558 0.998 1542017 TimTec1_002314 CCOC(=O)C1C(C(C(=O)OCC)C(=O)CC1=O)c2ccc(OC)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J05 compound treatment -0.0467 -0.0467 -6.32 -0.0365 -0.0356 -5.2 -8.1464 -0.9953 3084143 TimTec1_002315 N=C1SCC(=O)N1C(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J06 compound treatment 0.0133 0.0133 1.8 0.0155 0.0164 2.4 2.9695 0.99 1449538 TimTec1_002316 O=C(NCc1cccnc1)NC2(CC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J07 compound treatment 0.0063 0.0063 0.85 0.0165 0.0174 2.54 2.4028 0.8952 3084144 TimTec1_002317 N/C(=N\O)/c1ccc(NC(=O)c2ccccn2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J08 compound treatment -0.0357 -0.0357 -4.83 -0.0265 -0.0256 -3.74 -6.0603 -0.9919 1594153 TimTec1_002318 CN(C)c1nc(F)c(F)c(c1F)S(=O)(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J09 compound treatment 0.0113 0.0113 1.53 0.0125 0.0134 1.96 2.4681 0.9925 1187969 TimTec1_002319 Cn1cc(Cl)c(n1)C(=O)N2CCc3ccccc3C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J10 compound treatment 0.0023 0.0023 0.31 0.0045 0.00542 0.79 0.7801 0.917 1126252 TimTec1_002320 CC(C)OC1(O)C(=O)c2ccccc2C(=O)C1(O)OC(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J11 compound treatment 0.0103 0.0103 1.39 0.0145 0.0154 2.25 2.579 0.9734 1344052 TimTec1_002321 Cc1ccc(cc1)S(=O)(=O)Nc2c[nH]c(=O)[nH]c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J12 compound treatment 0.0083 0.00831 1.13 0.0135 0.0144 2.11 2.2852 0.9569 1290298 TimTec1_002322 O=C(Nc1nccs1)c2ccccc2C(=O)Nc3nccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J13 compound treatment -0.0237 -0.0237 -3.21 -0.0125 -0.0116 -1.69 -3.4652 -0.9553 1039552 TimTec1_002323 CCC(N)Cc1c[nH]c2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J14 compound treatment 0.0093 0.00931 1.26 0.0175 0.0184 2.69 2.7942 0.9403 1270186 TimTec1_002324 O=C(Oc1nsnc1N2CCOCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J15 compound treatment 0.0143 0.0143 1.94 0.0155 0.0164 2.4 3.0652 0.9944 1075811 TimTec1_002325 CCN(C(=O)c1ccc(cc1)C(=O)N(CC)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J16 compound treatment 0.0223 0.0223 3.02 0.0255 0.0264 3.86 4.8642 0.9926 3084150 TimTec1_002326 CCOc1ccc(NC(=O)CCc2ccc(OC)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J17 compound treatment 0.0263 0.0263 3.56 0.0405 0.0414 6.05 6.7968 0.968 3210404 TimTec1_002327 CC(C)(C)C(=O)CSc1nc(N)c(C#N)c(c2cccs2)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J18 compound treatment 0.0073 0.00731 0.99 0.0065 0.00744 1.09 1.4683 0.9989 1921516 TimTec1_002328 Cc1cc(C)n(n1)C(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J19 compound treatment -0.0067 -0.0067 -0.91 0.0065 0.00744 1.09 0.1272 0.0899 1585601 TimTec1_002329 COc1ccc(NC(=O)C2(C)c3ccccc3-c4ccccc42)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J20 compound treatment -0.0157 -0.0157 -2.13 -0.0075 -0.00658 -0.96 -2.1828 -0.9358 1485338 TimTec1_002330 Cc1ccn2cc(nc2c1)c3ccc(O)c(O)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J21 compound treatment -0.0347 -0.0347 -4.7 -0.0305 -0.0296 -4.32 -6.3778 -0.9991 3210405 TimTec1_002331 S=P(c1ccccc1)(c2ccccc2)C3(CCCC3)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J22 compound treatment 0.0013 0.0013 0.18 0.0025 0.00342 0.5 0.4777 0.9022 3084154 TimTec1_002332 CN(C)/C=N/c1nnc(s1)N2CCN(CC2)c3cccc(Cl)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J23 mock treatment 0.0023 0.00231 0.31 0.0025 0.00344 0.5 0.5765 0.9741 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 J24 positive control -0.0907 -0.0907 -12.28 -0.0915 -0.0906 -13.24 -18.0407 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K01 compound treatment 0.0053 0.00531 0.72 0.0115 0.0124 1.81 1.7914 0.9179 3210406 TimTec1_002333 COC(=O)c1ccccc1NC(=S)N2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K02 compound treatment -0.0357 -0.0357 -4.83 -0.0275 -0.0266 -3.88 -6.1636 -0.9941 3210407 TimTec1_002334 CCC(C)OC(=O)C1CC=CCC1C(=O)Nc2cccc(Br)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K03 compound treatment -0.0027 -0.00269 -0.36 0.0035 0.00444 0.65 0.2011 0.2706 3084226 TimTec1_002335 CC(C)(C)Sc1cccc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K04 compound treatment -0.0027 -0.00269 -0.36 -5.0E-4 4.42E-4 0.06 -0.2116 -0.5726 3084228 TimTec1_002336 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)C(C)(C)NO 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K05 compound treatment 0.0253 0.0253 3.43 0.0405 0.0414 6.05 6.7011 0.9637 3210408 TimTec1_002337 C/C(=C/C(=O)c1c(O)c2ccccc2n(C)c1=O)/Nc3ccc(N)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K06 compound treatment -0.0037 -0.0037 -0.5 5.0E-4 0.00144 0.21 -0.2055 -0.3785 1115526 TimTec1_002338 COC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K07 compound treatment 0.011 0.011 1.49 0.0055 0.00642 0.94 1.7162 0.9751 1577631 TimTec1_002339 COc1cc(cc(OC)c1OC)C(=O)C(C#N)c2nc3ccccc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K08 compound treatment 0.0053 0.0053 0.72 0.0075 0.00842 1.23 1.3772 0.9671 1662490 TimTec1_002340 COc1ccc(cc1)N(C(=O)c2ccc(OC)cc2)S(=O)(=O)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K09 compound treatment 0.0143 0.0143 1.94 0.0215 0.0224 3.28 3.6851 0.9685 3210409 TimTec1_002341 CC/1=NN(C(=O)\C1=C/c2ccc(o2)c3ccc(cc3)S(=O)(=O)N)c4ccc(C)c(C)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K10 compound treatment -0.0017 -0.0017 -0.23 -0.0015 -5.83E-4 -0.09 -0.2227 -0.9087 3084233 TimTec1_002342 Cc1ccc2nc(sc2c1)c3ccc(/N=C/c4c[nH]c5ccccc45)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K11 compound treatment -0.0017 -0.00169 -0.23 0.0045 0.00544 0.79 0.4002 0.4841 1879124 TimTec1_002343 C(/C=C/c1ccccc1)N2CCNCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K12 compound treatment -0.0237 -0.0237 -3.21 -0.0125 -0.0116 -1.69 -3.4652 -0.9553 1460330 TimTec1_002344 Cc1cc(NCc2ccco2)c3ccccc3n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K13 compound treatment 0.0293 0.0293 3.97 0.0405 0.0414 6.05 7.084 0.979 3210411 TimTec1_002345 COc1ccc(NC(=O)C2CCCCN2/N=C/c3ccc(OC)c(OCC(C)C)c3)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K14 compound treatment -0.0107 -0.0107 -1.45 -0.0045 -0.00358 -0.52 -1.3942 -0.9054 1358271 TimTec1_002346 O=C(N1CCCc2ccccc12)c3cc4ccccc4o3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K15 compound treatment 0.0173 0.0173 2.34 0.0165 0.0174 2.54 3.4557 0.9991 1526938 TimTec1_002347 CC1(C2C(C=CC1c3ccccc3)c4ccccc4)C(=O)N(CCC5=CCCCC5)C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K16 compound treatment -0.0197 -0.0197 -2.67 -0.0115 -0.0106 -1.55 -2.9789 -0.9664 1395232 TimTec1_002348 CC(C)(C)c1ccc(OCC(=O)NC(c2ccccc2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K17 compound treatment 0.0063 0.0063 0.85 0.0095 0.0104 1.52 1.6795 0.9626 3210412 TimTec1_002349 O=C(Cc1ccccc1)Oc2ccc(/N=C/c3cccs3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K18 compound treatment 0.0083 0.00831 1.13 0.0155 0.0164 2.4 2.4918 0.9405 3084236 TimTec1_002350 CC(C)c1cccc(C(C)C)c1NC(=O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K19 compound treatment 0.0433 0.0433 5.86 0.0465 0.0474 6.93 9.0441 0.9965 3210413 TimTec1_002351 OC(CN1C(=O)S/C(=C/c2ccccc2)/C1=O)Cn3c4ccccc4c5ccccc35 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K20 compound treatment -0.0617 -0.0617 -8.35 -0.0545 -0.0536 -7.83 -11.442 -0.9995 3084237 TimTec1_002352 Cc1ccccc1OCCCC(=O)Nc2cccc(c2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K21 compound treatment 0.0053 0.00531 0.72 -0.0085 -0.00756 -1.11 -0.2728 -0.2069 3210414 TimTec1_002353 CC(Sc1ncnc2sc3CCCCc3c12)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K22 compound treatment 0.0153 0.0153 2.07 0.0155 0.0164 2.4 3.161 0.9973 1464155 TimTec1_002354 CC1=CC(C)(C)N(C(=O)c2ccccc2)c3ccc(OC(=O)c4ccccc4)cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K23 mock treatment 0.0013 0.00131 0.18 -5.0E-4 4.42E-4 0.06 0.1713 0.9062 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 K24 positive control -0.0887 -0.0887 -12.01 -0.0895 -0.0886 -12.94 -17.6426 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L01 compound treatment 0.0043 0.00431 0.58 0.0035 0.00442 0.65 0.8692 0.9987 3210415 TimTec1_002355 Cc1cc(NC(=O)NC(C)(C)C)no1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L02 compound treatment 0.0063 0.00631 0.85 0.0035 0.00444 0.65 1.0627 0.9907 3084239 TimTec1_002356 CC1CCN(CC1)C(=O)/C=C\c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L03 compound treatment 0.0233 0.0233 3.15 0.0195 0.0204 2.98 4.34 0.9996 3210416 TimTec1_002357 CC(=O)Nc1sc2CCCCc2c1c3nsc(=O)o3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L04 compound treatment 0.0103 0.0103 1.39 0.0125 0.0134 1.96 2.3724 0.9861 1127427 TimTec1_002358 CC(C)(C)NC(=O)Cn1c(nc2ccccc12)c3nonc3N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L05 compound treatment 0.0073 0.0073 0.99 0.0045 0.00542 0.79 1.2587 0.9939 3084242 TimTec1_002359 O=c1[nH]cc(Sc2cccc3cccnc23)c(=O)[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L06 compound treatment 0.0013 0.00131 0.18 0.0065 0.00744 1.09 0.894 0.8119 1461401 TimTec1_002360 CC1(O)N(Cc2ccccn2)C(=O)OC31CC(C)(C)NC(C)(C)C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L07 compound treatment 0.0033 0.00331 0.45 0.0045 0.00544 0.79 0.8788 0.9634 3084243 TimTec1_002361 OC(=O)C1CSC(N1)C2CCC=CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L08 compound treatment -0.0257 -0.0257 -3.48 -0.0165 -0.0156 -2.28 -4.0699 -0.9789 1709669 TimTec1_002362 O=C(CSc1nc2ccccc2o1)NCC3(CC4CC5CC(C4)C3)C5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L09 compound treatment 0.0043 0.00431 0.58 0.0065 0.00742 1.08 1.1791 0.9579 3084245 TimTec1_002363 Brc1cnn(c1)C(=O)COc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L10 compound treatment 0.0043 0.0043 0.58 0.0075 0.00842 1.23 1.2815 0.9417 3210417 TimTec1_002364 Cc1ccc(/C=N/N2C(=O)C3C4C=CC(C3C2=O)C54CC5)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L11 compound treatment -0.0127 -0.0127 -1.72 0.0015 0.00242 0.35 -0.9658 -0.5503 1712043 TimTec1_002365 O=C(Nc1cccc(c1)c2nc3ccccc3[nH]2)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L12 compound treatment 0.0403 0.0403 5.46 0.0395 0.0404 5.91 8.0337 0.9992 1574585 TimTec1_002366 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)c3cc4ccccc4oc3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L13 compound treatment 0.0043 0.00431 0.58 0.0115 0.0124 1.81 1.6957 0.8897 3423047 TimTec1_002367 NNC(=O)CCCCC1SCC2NC(=O)NC12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L14 compound treatment -0.0257 -0.0257 -3.48 -0.0065 -0.00558 -0.82 -3.0367 -0.8499 1216605 TimTec1_002368 Oc1ccc2ccccc2c1CN3CCN(Cc4ccc5OCOc5c4)CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L15 compound treatment 0.0013 0.00131 0.18 0.0065 0.00742 1.08 0.8919 0.8122 1280719 TimTec1_002369 CCN(Cc1ccccc1)C(=O)c2ccc(cc2)C(=O)N(CC)Cc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L16 compound treatment 0.0023 0.00231 0.31 0.0115 0.0124 1.81 1.5042 0.817 3084319 TimTec1_002370 COC(=O)c1ccccc1NC(=O)CCc2ccc(OC)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L17 compound treatment 3.0E-4 3.12E-4 0.04 0.0065 0.00744 1.09 0.7983 0.7341 1598426 TimTec1_002371 CC(C)(C)Nc1nc(Cl)nc(n1)N(CN2C(=O)c3ccccc3S2(=O)=O)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L18 compound treatment -0.0027 -0.00269 -0.36 0.0085 0.00944 1.38 0.7177 0.5033 3084321 TimTec1_002372 Fc1ccc(cc1)C(=O)n2cc(Cl)cn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L19 compound treatment 3.0E-4 3.02E-4 0.04 0.0075 0.00842 1.23 0.8986 0.7302 3210418 TimTec1_002373 COc1ccc(OC)c(/C=N/N2C(=O)C3C4C=CC(C3C2=O)C54CC5)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L20 compound treatment 0.0323 0.0323 4.37 0.0355 0.0364 5.32 6.8546 0.9953 1442776 TimTec1_002374 O=S(=O)(Nc1ccc2OC3(CCCCC3)Oc2c1)c4ccc5ccccc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L21 compound treatment 0.0023 0.00231 0.31 -5.0E-4 4.37E-4 0.06 0.2665 0.8342 1471128 TimTec1_002375 CS(=O)(=O)C1=C(N)C(=O)N(C1c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L22 compound treatment 0.0083 0.0083 1.12 0.0075 0.00844 1.23 1.6664 0.9989 3210419 TimTec1_002376 CC/N=C/1\S/C(=C\c2cn(nc2c3ccccc3)C(=O)C)/C(=O)N1CC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L23 mock treatment -7.0E-4 -6.88E-4 -0.09 -0.0025 -0.00156 -0.23 -0.2273 -0.9217 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 L24 positive control -0.0907 -0.0907 -12.28 -0.0885 -0.0876 -12.8 -17.7308 -0.9998 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M01 compound treatment 0.0053 0.0053 0.72 0.0015 0.00242 0.35 0.7573 0.9466 3084325 TimTec1_002377 COC(=O)c1ccccc1NC(=S)Nc2ccccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M02 compound treatment 0.0043 0.00431 0.58 0.0035 0.00444 0.65 0.8712 0.9986 3210420 TimTec1_002378 CC(=O)Nc1ccc(NC(=O)C2CC=CCC2C(=O)OCC=C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M03 compound treatment 0.0113 0.0113 1.53 0.0085 0.00944 1.38 2.0569 0.9987 1268388 TimTec1_002379 CC(C)(C)S(=O)(=O)c1ccc(cc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M04 compound treatment -0.0377 -0.0377 -5.1 -0.0365 -0.0356 -5.2 -7.2849 -1.0 1008465 TimTec1_002380 CC(C)(c1ccccc1)c2ccc(O)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M05 compound treatment 0.0093 0.0093 1.26 0.0335 0.0344 5.03 4.4463 0.8577 3210421 TimTec1_002381 Cn1c(=O)c(C(=O)/C=C/C=C/c2ccccc2)c(O)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M06 compound treatment 0.0103 0.0103 1.39 0.0085 0.00944 1.38 1.9612 1.0 1115325 TimTec1_002382 CC(=O)Nc1ccc(cc1)C(=O)NN 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M07 compound treatment -0.0447 -0.0447 -6.05 -0.0455 -0.0446 -6.51 -8.8848 -0.9993 3084329 TimTec1_002383 COc1cccc(OCCSc2nc3ccccc3s2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M08 compound treatment 0.0093 0.00931 1.26 0.0115 0.0124 1.81 2.1743 0.9842 1718621 TimTec1_002384 COc1ccc(cc1)N(C(=O)C)S(=O)(=O)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M09 compound treatment 0.0083 0.00831 1.13 0.0065 0.00744 1.09 1.5641 0.9998 3210534 TimTec1_002385 CCOC(=O)c1ccc(cc1)N2N=C(/C(=C/c3ccc(OCC)c(OCC)c3)/C2=O)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M10 compound treatment -0.0097 -0.0097 -1.31 -0.0015 -5.83E-4 -0.09 -0.9885 -0.7514 3084332 TimTec1_002386 NC(=O)c1ccccc1/N=C/c2ccc(Br)s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M11 compound treatment 0.0093 0.0093 1.26 0.0145 0.0154 2.25 2.4833 0.9623 3084333 TimTec1_002387 CC(C)c1cc[nH]c1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M12 compound treatment 0.0083 0.00831 1.13 0.0145 0.0154 2.25 2.3885 0.9486 1512531 TimTec1_002388 Cc1cccc(Oc2cc(C)nc3ccc(C)cc23)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M13 compound treatment -0.0097 -0.0097 -1.31 -0.0035 -0.00256 -0.37 -1.1931 -0.8739 3084336 TimTec1_002389 CCOC(=O)C(C)Sc1nc(N)nc(SC)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M14 compound treatment 0.0073 0.00731 0.99 0.0085 0.00942 1.38 1.6729 0.9869 3210535 TimTec1_002390 CS(=O)(=O)Nc1ccc(Br)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M15 compound treatment -0.0277 -0.0277 -3.75 -0.0225 -0.0216 -3.15 -4.8812 -0.9963 1144104 TimTec1_002391 CC1OS(=O)OC1(c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M16 compound treatment 0.0193 0.0193 2.61 0.0751 0.076 11.11 9.7015 0.8503 1527653 TimTec1_002392 CCCOC(=O)Nc1ccc(Cl)cc1C(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M17 compound treatment 0.0113 0.0113 1.53 0.0185 0.0194 2.84 3.088 0.958 3083234 TimTec1_002393 Cc1ccc(cc1)C(=O)Oc2ccc(/C=N/c3cccs3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M18 compound treatment 0.0053 0.00531 0.72 0.0135 0.0144 2.11 1.998 0.8976 1460929 TimTec1_002394 Cn1nccc1C(=O)NCCN2C(=O)OC3(CCCCC3)C2(C)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M19 compound treatment -0.0017 -0.0017 -0.23 0.0175 0.0184 2.69 1.7403 0.6444 3083237 TimTec1_002395 Nc1c(n[nH]c1c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M20 compound treatment -0.0027 -0.00269 -0.36 -0.0025 -0.00156 -0.23 -0.4187 -0.9748 3210536 TimTec1_002396 CCc1ccc(OCCCC(=O)NCc2ccco2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M21 compound treatment 0.0093 0.00931 1.26 0.0075 0.00844 1.23 1.7631 0.9999 3083239 TimTec1_002397 Oc1ccc(Br)cc1/C=N\S(=O)(=O)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M22 compound treatment -0.0427 -0.0427 -5.78 -0.0345 -0.0336 -4.91 -7.5569 -0.9967 1432671 TimTec1_002398 O=C(C(Sc1ccccc1)c2ccccc2)N3CCCc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M23 mock treatment 0.0013 0.00131 0.18 0.0035 0.00444 0.65 0.584 0.8688 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 M24 positive control -0.0917 -0.0917 -12.41 -0.0885 -0.0876 -12.8 -17.8265 -0.9999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N01 compound treatment 0.0033 0.00331 0.45 -5.0E-4 4.37E-4 0.06 0.3622 0.7998 3083240 TimTec1_002399 Cc1csc(NC(=O)NC(C)(C)C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N02 compound treatment 0.0023 0.00231 0.31 0.0015 0.00242 0.35 0.4711 0.9982 3210537 TimTec1_002400 FC(F)(F)c1ccc(cc1)C(=O)N2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N03 compound treatment 0.0043 0.0043 0.58 0.0065 0.00742 1.08 1.1781 0.9576 3210538 TimTec1_002401 CSc1nsc(SCc2ccc(cc2)C(=O)Nc3ccc(Cl)cc3)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N04 compound treatment 0.0033 0.0033 0.45 -5.0E-4 4.17E-4 0.06 0.3592 0.7962 1438663 TimTec1_002402 COC(=O)c1sc(C(=O)OC)c2OCCOc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N05 compound treatment -0.0037 -0.00369 -0.5 -0.0025 -0.00156 -0.23 -0.5145 -0.9372 1361986 TimTec1_002403 O=C(Nc1nc2ccccc2s1)C3CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N06 compound treatment 0.0033 0.0033 0.45 0.0015 0.00242 0.35 0.5658 0.9932 1212434 TimTec1_002404 O=C(NC1(CC2CC3CC(C2)C1)C3)C4CCCN4S(=O)(=O)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N07 compound treatment 0.0063 0.00631 0.85 0.0045 0.00544 0.79 1.166 0.9993 3083244 TimTec1_002405 CC(C1NC(CS1)C(=O)O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N08 compound treatment -0.0077 -0.0077 -1.04 -0.0045 -0.00356 -0.52 -1.105 -0.9486 1224464 TimTec1_002406 COc1ccccc1CN(C2CC(C)(C)N(C(=O)C)C(C)(C)C2)C(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N09 compound treatment -0.0127 -0.0127 -1.72 -0.0055 -0.00458 -0.67 -1.689 -0.9155 1304876 TimTec1_002407 Oc1ccccc1NC(=O)c2cc(NC(=O)c3ccccc3)cc(c2)C(=O)Nc4ccccc4O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N10 compound treatment -7.0E-4 -6.86E-4 -0.09 0.0015 0.00244 0.36 0.1862 0.5059 1473339 TimTec1_002408 Brc1cccc(Cn2ccc(NC3CCCC3)nc2=O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N11 compound treatment 0.0013 0.00131 0.18 0.0045 0.00542 0.79 0.6853 0.8448 1341588 TimTec1_002409 O=C(COc1ccccc1)Nc2nccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N12 compound treatment -0.0017 -0.00169 -0.23 0.0025 0.00342 0.5 0.1915 0.3487 1327761 TimTec1_002410 Cc1ccc2nc(NC(=O)C3CC(O)CN3C(=O)Oc4ccccc4)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N13 compound treatment -0.0167 -0.0167 -2.26 -0.0105 -0.00958 -1.4 -2.5885 -0.9735 3210539 TimTec1_002411 CCN(CC)c1ccc(/N=C/c2cc(C)n(c2C)c3ccc(OC(=O)C)cc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N14 compound treatment 0.0023 0.00231 0.31 0.0035 0.00442 0.65 0.6777 0.9448 1381502 TimTec1_002412 Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCO 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N15 compound treatment 0.0083 0.00831 1.13 0.0085 0.00944 1.38 1.7707 0.9949 1470780 TimTec1_002413 O=C(N1CCc2ccccc2C1)c3ccc(cc3)C(=O)N4CCc5ccccc5C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N16 compound treatment 0.0113 0.0113 1.53 0.0095 0.0104 1.52 2.1602 1.0 3083248 TimTec1_002414 COC(=O)c1sc(NC(=O)c2ccccc2)c(C(=O)OC)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N17 compound treatment 0.0023 0.00231 0.31 0.0065 0.00742 1.08 0.9877 0.8756 1663793 TimTec1_002415 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccc(C)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N18 compound treatment 0.0133 0.0133 1.8 0.0245 0.0254 3.71 3.8994 0.9448 3083249 TimTec1_002416 COc1ccc(/C=N/c2nonc2N)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N19 compound treatment -0.0057 -0.00569 -0.77 -0.0015 -5.63E-4 -0.08 -0.6026 -0.7782 1431956 TimTec1_002417 O=C(Nn1nnnc1Nc2ccccc2)C3(CC4CC5CC(C4)C3)C5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N20 compound treatment -0.0067 -0.0067 -0.91 0.0055 0.00644 0.94 0.0239 0.0183 3210540 TimTec1_002418 O=C(NCCSc1ccccc1)C2CCCN2S(=O)(=O)c3ccc4ccccc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N21 compound treatment 0.0153 0.0153 2.07 0.0155 0.0164 2.4 3.161 0.9973 1438435 TimTec1_002419 CC(C)(C)N1C(=O)c2ccc(cc2C1=O)C(=O)Nc3nccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N22 compound treatment 0.0043 0.00431 0.58 0.0075 0.00844 1.23 1.2845 0.9417 3083251 TimTec1_002420 Cc1nn(Cc2ccc(o2)C(=O)n3cc(Cl)cn3)c(C)c1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N23 mock treatment 3.0E-4 3.14E-4 0.04 0.0015 0.00244 0.36 0.2819 0.786 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 N24 positive control -0.0897 -0.0897 -12.14 -0.0895 -0.0886 -12.94 -17.7384 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O01 compound treatment -0.0017 -0.00169 -0.23 -0.0055 -0.00456 -0.67 -0.633 -0.8982 3210541 TimTec1_002421 COC(=O)c1cccc(NC(=S)N)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O02 compound treatment -0.0037 -0.00369 -0.5 -0.0055 -0.00456 -0.67 -0.8244 -0.9898 3210542 TimTec1_002422 CCC(C)OC(=O)C1CC=CCC1C(=O)Nc2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O03 compound treatment 0.0033 0.00331 0.45 0.0035 0.00444 0.65 0.7755 0.9838 1368916 TimTec1_002423 CC(C)(C)S(=O)(=O)c1ccc(s1)S(=O)(=O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O04 compound treatment 0.0053 0.00531 0.72 0.0035 0.00444 0.65 0.9669 0.9987 3083253 TimTec1_002424 Oc1ccccc1c2cc(nc(n2)c3ccccc3)c4ccccc4O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O05 compound treatment -0.0057 -0.0057 -0.77 -0.0025 -0.00156 -0.23 -0.7069 -0.8787 3210543 TimTec1_002425 Oc1ccc(/C=C/2\N=C(N(C2=O)c3nc4cc(Cl)c(F)cc4s3)c5ccccc5)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O06 compound treatment 0.0013 0.00131 0.18 -0.0015 -5.63E-4 -0.08 0.0675 0.3447 1018518 TimTec1_002426 NC(=O)Nc1ccc(cc1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O07 compound treatment 0.0023 0.00231 0.31 -0.0045 -0.00356 -0.52 -0.1468 -0.2416 3210544 TimTec1_002427 Cc1ccc2nc([nH]c2c1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O08 compound treatment 0.0023 0.0023 0.31 0.0045 0.00542 0.79 0.7801 0.917 3210545 TimTec1_002428 Cc1ccc(cc1/N=C/c2cc(Br)ccc2O)c3nc4ccccc4[nH]3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O09 compound treatment 0.0013 0.00131 0.18 0.0015 0.00244 0.36 0.3774 0.9484 1303670 TimTec1_002429 OCCSc1nc2ccccc2n1Cc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O10 compound treatment -0.0497 -0.0497 -6.73 -0.0435 -0.0426 -6.22 -9.1568 -0.9992 1421938 TimTec1_002430 O=S(=O)(N1CCC(Cc2ccccc2)CC1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O11 compound treatment 0.0013 0.00131 0.18 -0.0035 -0.00256 -0.37 -0.1392 -0.3358 3083599 TimTec1_002431 CCn1ccc(C(C)C)c1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O12 compound treatment -0.0027 -0.0027 -0.37 0.0075 0.00842 1.23 0.6114 0.4766 1392594 TimTec1_002432 CCOC(=O)c1cnc2ccc(OCC)cc2c1NCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O13 compound treatment 0.0023 0.00231 0.31 0.0015 0.00242 0.35 0.4711 0.9982 1448583 TimTec1_002433 CC1=NN(C(=O)CSc2nc3ccccc3s2)C(C)(O)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O14 compound treatment 3.0E-4 3.12E-4 0.04 5.0E-4 0.00142 0.21 0.1763 0.8343 3210546 TimTec1_002434 COc1ccc(cc1OC)C(=O)NCCOc2cc(C)cc(C)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O15 compound treatment 0.0013 0.00131 0.18 0.0045 0.00542 0.79 0.6853 0.8448 1920603 TimTec1_002435 CC1CCN(CC1)C(=O)Nc2ccccc2C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O16 compound treatment 0.0123 0.0123 1.67 0.0025 0.00344 0.5 1.5328 0.8811 1864261 TimTec1_002436 CCC(=O)Oc1ccc(/C=C/c2ccccc2)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O17 compound treatment 0.0013 0.00131 0.18 5.0E-4 0.00144 0.21 0.2741 0.9965 3210547 TimTec1_002437 Brc1ccc(cc1)C(=O)CSC2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O18 compound treatment 0.0053 0.00531 0.72 0.0105 0.0114 1.67 1.6881 0.9293 1208412 TimTec1_002438 CC(C)C(=O)NC1CCCCCCCCCCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O19 compound treatment 0.0113 0.0113 1.53 0.0175 0.0184 2.69 2.9847 0.9642 1373698 TimTec1_002439 N#Cc1nc(oc1NCc2ccco2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O20 compound treatment 3.0E-4 3.12E-4 0.04 5.0E-4 0.00142 0.21 0.1763 0.8343 3210548 TimTec1_002440 Clc1ccc(OCCCC(=O)NCC2CCCO2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O21 compound treatment -0.0657 -0.0657 -8.89 -0.0425 -0.0416 -6.08 -10.5851 -0.9827 1545717 TimTec1_002441 O=C(Nc1ccccc1)C2CC=CCC2C(=O)OCC3CCCO3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O22 compound treatment -0.0087 -0.00869 -1.18 0.0015 0.00244 0.36 -0.5798 -0.4719 3083601 TimTec1_002442 CCC(C)NC(=O)Nc1ccc(C)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O23 mock treatment -0.0047 -0.00469 -0.63 -0.0015 -5.63E-4 -0.08 -0.5069 -0.7921 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 O24 positive control -0.0917 -0.0917 -12.41 -0.0905 -0.0896 -13.09 -18.0331 -0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P01 compound treatment -0.0017 -0.00169 -0.23 -0.0075 -0.00656 -0.96 -0.8396 -0.8517 3210549 TimTec1_002443 COc1ccc(CCNC(=O)NC(C)(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P02 compound treatment -0.0037 -0.0037 -0.5 -0.0075 -0.00658 -0.96 -1.0341 -0.9537 3083602 TimTec1_002444 Cc1ccc(cc1)S(=O)(=O)c2no[n+]([O-])c2S(=O)(=O)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P03 compound treatment -0.0097 -0.0097 -1.31 -0.0175 -0.0166 -2.42 -2.6416 -0.9586 3210664 TimTec1_002445 Clc1ccc(NC(=O)c2ccc(CSC3=NCCS3)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P04 compound treatment -0.0027 -0.00269 -0.36 0.0045 0.00542 0.79 0.3024 0.3471 1549117 TimTec1_002446 CN(C1CC(C)(C)N(O)C(C)(C)C1)C(=O)c2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P05 compound treatment -7.0E-4 -6.88E-4 -0.09 5.0E-4 0.00144 0.21 0.0826 0.3598 3210665 TimTec1_002447 Cc1ccc(/C(=N\O)/N)n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P06 compound treatment -0.0037 -0.00369 -0.5 -0.0035 -0.00256 -0.37 -0.6178 -0.99 1268004 TimTec1_002448 CN(C1CC(C)(C)NC(C)(C)C1)C(=O)c2ccc(cc2)n3cnnn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P07 compound treatment 0.0083 0.0083 1.12 -5.0E-4 4.37E-4 0.06 0.8399 0.7461 3083603 TimTec1_002449 NNC(=O)c1nnn(c1CNc2ccccc2)c3nonc3N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P08 compound treatment -0.0077 -0.00769 -1.04 -0.0125 -0.0116 -1.69 -1.9326 -0.9727 1521216 TimTec1_002450 CC1(C)CC(CC(C)(C)N1)NC(=O)NC(=O)c2c(F)cccc2F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P09 compound treatment -7.0E-4 -6.88E-4 -0.09 -0.0025 -0.00156 -0.23 -0.2273 -0.9217 1778355 TimTec1_002451 CC(C)(C)C(=O)Nc1c[nH]c(=O)[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P10 compound treatment -7.0E-4 -6.88E-4 -0.09 -0.0035 -0.00256 -0.37 -0.3306 -0.8568 3210666 TimTec1_002452 Cc1cc(C)c(C#N)c(SCC(=O)C(C)(C)C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P11 compound treatment -0.0017 -0.00169 -0.23 -0.0045 -0.00356 -0.52 -0.5297 -0.9317 1283021 TimTec1_002453 OC(=O)c1ccccc1NC(=O)c2ccccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P12 compound treatment 0.0183 0.0183 2.48 0.0115 0.0124 1.81 3.0349 0.9883 3210667 TimTec1_002454 C(=N/c1cccc(\N=C\c2ccco2)n1)\c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P13 compound treatment 0.0953 0.0953 12.9 0.111 0.112 16.35 20.6857 0.9931 3210668 TimTec1_002455 COC(=O)c1cccc(NC(=O)/C=C/c2ccc3OCOc3c2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P14 compound treatment -0.0017 -0.00169 -0.23 -0.0115 -0.0106 -1.55 -1.2549 -0.8029 3083604 TimTec1_002456 Cc1sc2ncnc(Sc3ncnc4sc(C)c(C)c34)c2c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P15 compound treatment -0.0267 -0.0267 -3.61 -0.0275 -0.0266 -3.88 -5.3021 -0.9994 1287584 TimTec1_002457 CCOC(=O)c1ccc(NC(=O)C(Sc2ccccc2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P16 compound treatment -0.0017 -0.00169 -0.23 -0.0025 -0.00156 -0.23 -0.323 -1.0 3083605 TimTec1_002458 COC(=O)c1ccc(Cl)cc1OC(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P17 compound treatment -0.0157 -0.0157 -2.13 -0.0165 -0.0156 -2.28 -3.1126 -0.9994 1716804 TimTec1_002459 CC1CC(O)(CC(O)(c2ccccc2)c3ccccc3)C(C)CN1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P18 compound treatment -0.0247 -0.0247 -3.34 -0.0235 -0.0226 -3.3 -4.6974 -1.0 3083606 TimTec1_002460 Cc1cccc(N2C(=O)/C(=C\3/C(=O)N(CC(=O)O)c4ccccc34)/SC2=S)c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P19 compound treatment -7.0E-4 -6.88E-4 -0.09 0.0105 0.0114 1.67 1.1137 0.6666 3210669 TimTec1_002461 CC1CCc2c(C#N)c(/N=C/C=C/c3ccccc3)sc2C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P20 compound treatment 0.0013 0.00131 0.18 -0.0025 -0.00156 -0.23 -0.0358 -0.1239 1689508 TimTec1_002462 CC(C)(C)c1ccc(CNC(=O)C2CCCN2S(=O)(=O)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P21 compound treatment -7.0E-4 -6.88E-4 -0.09 -0.0055 -0.00456 -0.67 -0.5372 -0.7981 3083607 TimTec1_002463 CC(C)(CNC(=O)c1ccccc1Cl)CNC2=NS(=O)(=O)c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P22 compound treatment 0.0283 0.0283 3.83 0.0261 0.027 3.95 5.5005 0.9999 1611856 TimTec1_002464 Cc1ccc(CC(=O)[C@@H]2[C@@H](c3ccoc3)C(C#N)(C#N)[C@H]4C=Cc5ccccc5N24)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P23 mock treatment -0.0067 -0.00669 -0.91 -0.0075 -0.00656 -0.96 -1.3182 -0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2069 P24 positive control -0.0917 -0.0917 -12.41 -0.0925 -0.0916 -13.38 -18.2398 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A01 compound treatment 0.0049 0.00488 0.66 0.0014 0.00217 0.32 0.6912 0.9438 1249702 TimTec1_003169 CC1CCCCN1S(=O)(=O)Cc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A02 compound treatment 0.0099 0.00988 1.34 0.0063 0.00712 1.04 1.6813 0.9923 3210166 TimTec1_003170 CCC(C(=O)N(C)c1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A03 compound treatment 0.0069 0.00689 0.93 0.0073 0.00812 1.19 1.4984 0.9928 1568702 TimTec1_003171 Cc1ccc(cc1C)C(=O)NCC2CCCO2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A04 compound treatment 0.0069 0.00689 0.93 0.0054 0.00617 0.9 1.2969 0.9999 1300542 TimTec1_003172 O=C(CN1C(=O)c2ccccc2C1=O)NCC#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A05 compound treatment 0.0119 0.0119 1.61 0.0063 0.00712 1.04 1.8746 0.9777 3210167 TimTec1_003173 COc1cccc(c1)C(=O)N(CC=C)CC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A06 compound treatment 0.0069 0.00689 0.93 0.0043 0.00512 0.75 1.1884 0.9941 3083365 TimTec1_003174 CN(C)S(=O)(=O)NCc1ccc(C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A07 compound treatment 0.0079 0.00789 1.07 0.0093 0.0101 1.48 1.8007 0.9872 3083366 TimTec1_003175 CC(=O)N1CCc2ccccc2C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A08 compound treatment 0.0099 0.00989 1.34 0.0064 0.00717 1.05 1.6874 0.9927 3210168 TimTec1_003176 CC1CC(C)CN(C1)C(=O)CCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A09 compound treatment -0.0021 -0.0021 -0.28 -0.0116 -0.0108 -1.58 -1.3169 -0.8215 1737672 TimTec1_003177 O=C(CC(c1ccccc1)c2ccccc2)NCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A10 compound treatment 0.0109 0.0109 1.47 0.0074 0.00817 1.19 1.8874 0.9945 3083369 TimTec1_003178 CCN(C(=O)CC(C)(C)C)c1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A11 compound treatment 0.0049 0.0049 0.66 0.0053 0.0061 0.89 1.0992 0.9893 1464313 TimTec1_003179 CCc1ccc(NC(=O)c2ccc3OCOc3c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A12 compound treatment 0.0439 0.0439 5.94 0.0523 0.0531 7.76 9.6883 0.9913 1608343 TimTec1_003180 COc1cc(SC)ccc1C(=O)Nc2ccccc2C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A13 compound treatment 0.0289 0.0289 3.91 0.0084 0.0092 1.34 3.7169 0.8986 1728662 TimTec1_003181 CC(=O)Nc1ccc(NC(=O)CC(c2ccccc2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A14 compound treatment 0.0089 0.00889 1.2 0.0064 0.00717 1.05 1.5917 0.9976 1565572 TimTec1_003182 CCOC(=O)C1CCCN(C1)C(=O)c2cccc(C)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A15 compound treatment -0.0541 -0.0541 -7.32 -0.0527 -0.0519 -7.58 -10.5409 -0.9999 1573195 TimTec1_003183 CC(C)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A16 compound treatment 0.0099 0.0099 1.34 0.0064 0.00717 1.05 1.6883 0.9926 1133863 TimTec1_003184 COCC(C)NC(=O)c1ccc(NC(=O)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A17 compound treatment 0.0079 0.00789 1.07 0.0054 0.00617 0.9 1.3926 0.9965 1299790 TimTec1_003185 CC(Oc1ccccc1)C(=O)N(CC#N)CC#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A18 compound treatment -0.0421 -0.0421 -5.7 -0.0337 -0.0329 -4.81 -7.4292 -0.9964 1542766 TimTec1_003186 CCOC(=O)c1cccc(NC(=O)CCc2ccccc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A19 compound treatment 0.0089 0.00888 1.2 0.0063 0.00712 1.04 1.5855 0.9974 1681120 TimTec1_003187 CCC(C)C(=O)N1CCN(CC1)c2cccc(Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A20 compound treatment 0.0049 0.00488 0.66 0.0063 0.00712 1.04 1.2026 0.9758 3210169 TimTec1_003188 Cn1nc(cc1C(=O)O)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A21 compound treatment 0.0029 0.00288 0.39 0.0023 0.00312 0.46 0.5979 0.9969 3083375 TimTec1_003189 CCC(C)C(=O)Nc1cccc(c1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A22 compound treatment 0.0029 0.0029 0.39 -7.0E-4 1.03E-4 0.02 0.2878 0.7338 1652746 TimTec1_003190 COc1ccc(cc1)C2C=C(NC(=O)C2C#N)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A23 mock treatment 9.0E-4 8.75E-4 0.12 0.0013 0.00212 0.31 0.3032 0.9129 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 A24 positive control -0.0881 -0.0881 -11.93 -0.0907 -0.0899 -13.13 -17.7216 -0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B01 compound treatment 0.0059 0.00588 0.8 0.0033 0.00412 0.6 0.9884 0.9906 1388587 TimTec1_003191 O=S(=O)(NCCN1CCOCC1)c2ccc3ccccc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B02 compound treatment 0.0489 0.0489 6.62 0.0434 0.0442 6.46 9.2474 0.9999 1707122 TimTec1_003192 COc1cc(cc(Cl)c1O)C2CSc3nc4sc5CCCCc5c4c(=O)n23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B03 compound treatment 0.0089 0.0089 1.2 0.0073 0.0081 1.18 1.6887 1.0 1004002 TimTec1_003193 Nc1ccc(I)cc1C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B04 compound treatment -0.0701 -0.0701 -9.49 -0.0709 -0.0701 -10.24 -13.9529 -0.9993 1150946 TimTec1_003194 O=C1CC(C2COC1O2)N3c4cccc5cccc(c45)S3(=O)=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B05 compound treatment 0.0069 0.00689 0.93 0.0073 0.00812 1.19 1.4984 0.9928 1120723 TimTec1_003195 CC(=O)Nc1cccc(OC(=O)c2ccoc2C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B06 compound treatment -0.0111 -0.0111 -1.5 -0.0116 -0.0108 -1.58 -2.1785 -0.9997 1185449 TimTec1_003196 CCCC(C(=O)N)C1=NC2(CCCCC2)Cc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B07 compound treatment 0.0029 0.0029 0.39 -0.0086 -0.0078 -1.14 -0.5284 -0.4386 3083393 TimTec1_003197 Fc1ccc(CSc2nnc(SCc3ccccc3)s2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B08 compound treatment 0.003 0.003 0.41 0.001 0.0018 0.26 0.473 0.9782 3210170 TimTec1_003198 OC(=O)c1ccc(/C=N/N2C(=O)c3cccc4cccc(C2=O)c34)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B09 compound treatment -0.0061 -0.00612 -0.83 -0.0067 -0.00588 -0.86 -1.1934 -0.9998 3083394 TimTec1_003199 FC(F)(F)C(NC(=O)c1ccco1)(NC2=NCCS2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B10 compound treatment 0.009 0.009 1.22 0.005 0.0058 0.85 1.4607 0.9843 3210171 TimTec1_003200 Cc1nn(C)c(C)c1/C=C/C(=O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B11 compound treatment 0.0259 0.0259 3.51 0.0264 0.0272 3.97 5.2894 0.998 3210172 TimTec1_003201 COc1ccc(cc1)C2=C(Nc3ccc(cc3)C(=O)N4CCOCC4)c5ccccc5C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B12 compound treatment 0.0087 0.0087 1.18 0.013 0.0138 2.02 2.2585 0.9671 1429954 TimTec1_003202 CC(=O)ON1C(=O)c2cccc3c(Br)ccc(C1=O)c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B13 compound treatment 0.0079 0.00788 1.07 0.0063 0.00712 1.04 1.4898 0.9999 1329559 TimTec1_003203 COC(=O)c1ccccc1N(C)C(=O)c2cccc(c2)S(=O)(=O)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B14 compound treatment -0.0031 -0.0031 -0.42 3.0E-4 0.0011 0.16 -0.1832 -0.407 1642501 TimTec1_003204 CC(C)c1ccc(Nc2nc(nc(n2)N3CCCCC3)N4CCCCC4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B15 compound treatment 0.0069 0.00688 0.93 0.0073 0.00812 1.19 1.4974 0.9928 3083396 TimTec1_003205 CC/N=C/1\SC(CC(=O)N1CC)C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B16 compound treatment 0.0069 0.00689 0.93 0.0063 0.00712 1.04 1.3951 0.9985 1410726 TimTec1_003206 COc1cccc(c1)c2nnc(SCc3ccc(cc3)C(=O)O)n2CC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B17 compound treatment -0.0081 -0.00812 -1.1 -0.0027 -0.0019 -0.28 -0.9737 -0.8584 3083397 TimTec1_003207 FC(F)(F)c1cccc(c1)c2nc3ccccc3[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B18 compound treatment 0.0119 0.0119 1.61 0.0134 0.0142 2.08 2.6061 0.9921 3210173 TimTec1_003208 COC(=O)c1ccc(/C=C/2\SC(=N)NC2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B19 compound treatment 0.0069 0.00689 0.93 0.0043 0.00512 0.75 1.1884 0.9941 3210174 TimTec1_003209 OC1(CC(NO1)c2ccccc2)C3(O)CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B20 compound treatment -0.0061 -0.00612 -0.83 -0.0107 -0.0099 -1.45 -1.6088 -0.9652 1622985 TimTec1_003210 O=C1C2CC=CCC2C(=O)N1C3CC(=O)C4OCC3O4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B21 compound treatment -0.0081 -0.00812 -1.1 -0.0047 -0.00388 -0.57 -1.1783 -0.9524 1582803 TimTec1_003211 Nn1c(COc2ccc(Cl)cc2)nc3ccccc3c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B22 compound treatment 0.0059 0.0059 0.8 0.0023 0.0031 0.45 0.885 0.9641 3083401 TimTec1_003212 OC(=O)CCc1nn2c3ccccc3nc2[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B23 mock treatment -0.0011 -0.00112 -0.15 0.0013 0.00212 0.31 0.1117 0.3233 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 B24 positive control -0.0871 -0.0871 -11.79 -0.0906 -0.0898 -13.12 -17.6156 -0.9986 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C01 compound treatment 0.0099 0.0099 1.34 0.0124 0.0132 1.93 2.3113 0.9841 1543604 TimTec1_003213 O=S(=O)(Cc1ccccc1)Nc2nc3ccccc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C02 compound treatment 0.0029 0.00288 0.39 0.0053 0.00612 0.89 0.9079 0.9305 3083402 TimTec1_003214 CN(C(=O)Cc1cccs1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C03 compound treatment 0.0049 0.00488 0.66 0.0073 0.00812 1.19 1.306 0.9616 1605314 TimTec1_003215 CCCNC(=O)c1ccc(OCC)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C04 compound treatment 0.0079 0.00788 1.07 0.0093 0.0101 1.48 1.7998 0.9871 1295085 TimTec1_003216 O=C(COc1ccccc1)N(Cc2ccccc2)c3ccccn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C05 compound treatment 0.0079 0.00789 1.07 0.0083 0.00912 1.33 1.6974 0.9939 3083405 TimTec1_003217 COc1cccc(c1)C(=O)N2CCCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C06 compound treatment 0.0079 0.00788 1.07 0.0073 0.00812 1.19 1.5931 0.9986 3210175 TimTec1_003218 CC(C)CC(=O)NCc1ccc(C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C07 compound treatment 0.0099 0.00988 1.34 0.0063 0.00715 1.05 1.6844 0.9926 3083407 TimTec1_003219 CCCNC(=O)c1ccccc1OC(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C08 compound treatment 0.0099 0.00989 1.34 0.0063 0.00712 1.04 1.6822 0.9923 3210176 TimTec1_003220 CCN(C(=O)CCc1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C09 compound treatment -0.0191 -0.0191 -2.59 -0.0166 -0.0158 -2.31 -3.4609 -0.9984 1655477 TimTec1_003221 O=C(CC(c1ccccc1)c2ccccc2)Nc3ccccn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C10 compound treatment 0.0089 0.00889 1.2 0.0044 0.00517 0.76 1.385 0.9749 1506281 TimTec1_003222 COc1cc(NC(=O)CC(C)(C)C)c(OC)cc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C11 compound treatment 0.0099 0.00989 1.34 0.0054 0.00617 0.9 1.5841 0.9816 1163628 TimTec1_003223 CCN(CC)C(=O)C1c2ccccc2Oc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C12 compound treatment 0.0049 0.00488 0.66 0.0033 0.00412 0.6 0.8927 0.999 3083410 TimTec1_003224 CCC(C)C(=O)NCCc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C13 compound treatment 0.0119 0.0119 1.61 0.0063 0.00712 1.04 1.8746 0.9777 3210177 TimTec1_003225 CCOc1ccc(cc1)C(=O)N2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C14 compound treatment 0.0089 0.00888 1.2 0.0064 0.00717 1.05 1.5907 0.9977 3083413 TimTec1_003226 COCC(C)NC(=O)c1cccs1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C15 compound treatment 0.0069 0.00688 0.93 0.0054 0.00617 0.9 1.2959 0.9999 3210178 TimTec1_003227 CC(C)CCNC(=O)c1ccccc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C16 compound treatment 0.0089 0.00888 1.2 0.0083 0.00912 1.33 1.7922 0.9987 1703463 TimTec1_003228 COCC(C)NC(=O)c1ccc(OC(=O)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C17 compound treatment 0.0099 0.00988 1.34 0.0073 0.00812 1.19 1.7846 0.9982 1178243 TimTec1_003229 CCC(C(=O)NCc1ccccn1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C18 compound treatment 0.0099 0.00988 1.34 0.0093 0.0101 1.48 1.9912 0.9987 1572580 TimTec1_003230 CCOC(=O)C1CCCN(C1)C(=O)CCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C19 compound treatment 0.0109 0.0109 1.47 0.0074 0.00817 1.19 1.8874 0.9945 3083416 TimTec1_003231 CC(C)N(Cc1ccccc1)S(=O)(=O)N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C20 compound treatment 0.0039 0.00388 0.52 0.0033 0.00412 0.6 0.797 0.9976 1144496 TimTec1_003232 C=CCN(CC=C)C(=O)C1c2ccccc2Oc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C21 compound treatment 0.0069 0.00688 0.93 0.0043 0.00512 0.75 1.1875 0.9942 3083418 TimTec1_003233 Brc1ccc(CC(=O)N(CC=C)CC=C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C22 compound treatment 0.0109 0.0109 1.47 0.0073 0.0081 1.18 1.8802 0.9941 1605852 TimTec1_003234 CCOC(=O)N1CCN(CC1)c2ccc3ccccc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C23 mock treatment 0.0019 0.00188 0.25 -7.0E-4 1.23E-4 0.02 0.1923 0.7554 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 C24 positive control -0.0881 -0.0881 -11.93 -0.0906 -0.0898 -13.12 -17.7113 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D01 compound treatment 0.0079 0.00789 1.07 0.0083 0.00912 1.33 1.6974 0.9939 3083420 TimTec1_003235 Cc1cccc(C)c1NC(=O)CCCSc2nnnn2c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D02 compound treatment -0.0541 -0.0541 -7.32 -0.0546 -0.0538 -7.86 -10.7372 -0.9994 1267320 TimTec1_003236 O=C1CC(C2COC1O2)n3nc(Nc4ccccc4)n(c5ccccc5)c3=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D03 compound treatment 0.0059 0.00588 0.8 0.0023 0.00312 0.46 0.8851 0.9652 3083422 TimTec1_003237 CN1[C@@H]([C@H](CC1=O)C(=O)O)c2cccnc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D04 compound treatment -0.0211 -0.0211 -2.86 -0.0266 -0.0258 -3.77 -4.6855 -0.9907 3210297 TimTec1_003238 Cc1[nH]c2ccccc2c1CCNCC(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D05 compound treatment 0.0099 0.00988 1.34 0.0043 0.00512 0.75 1.4746 0.9624 1689355 TimTec1_003239 COc1ccc(NC(=O)NC2c3ccccc3Oc4ccccc24)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D06 compound treatment -0.024 -0.024 -3.25 -0.029 -0.0282 -4.12 -5.211 -0.9931 3083425 TimTec1_003240 Cc1nnc(c2ccccc2)c(=O)n1/N=C/c3ccc4OCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D07 compound treatment 0.0039 0.00388 0.52 0.0043 0.00512 0.75 0.9003 0.9849 1601274 TimTec1_003241 Cc1ccc(cc1)n2c(SCC(=O)N)nc3ccccc3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D08 compound treatment -0.0251 -0.0251 -3.4 -0.0246 -0.0238 -3.48 -4.8617 -0.9999 1532590 TimTec1_003242 C(NC1CCCCC1)c2cccn2c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D09 compound treatment 0.0129 0.0129 1.75 0.0124 0.0132 1.93 2.5985 0.9988 3210298 TimTec1_003243 NNc1nc(NN)nc(Nc2cccc(c2)C(F)(F)F)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D10 compound treatment 0.0039 0.0039 0.53 0.0023 0.00312 0.46 0.6956 0.9974 3083428 TimTec1_003244 Cc1cc(n2ncnc2n1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D11 compound treatment 0.0099 0.0099 1.34 0.0073 0.0081 1.18 1.7844 0.9981 3210299 TimTec1_003245 NC1=C(C#N)C(C2=C(CCC2)N1c3sc4CCCCc4c3C#N)(C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D12 compound treatment 0.0019 0.00188 0.25 3.0E-4 0.00112 0.16 0.2956 0.9777 3083430 TimTec1_003246 COc1ccc(cc1)C2CC(=NO2)C3(C)CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D13 compound treatment 0.0029 0.00288 0.39 3.0E-4 0.00112 0.16 0.3913 0.9263 1610817 TimTec1_003247 CCC1OC(=Nc2ccccc12)c3cccc(OC)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D14 compound treatment 0.0129 0.0129 1.75 0.0093 0.0101 1.48 2.2803 0.9966 3083432 TimTec1_003248 Cc1ccc(CCSc2ccc(Cl)c(Cl)c2)cn1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D15 compound treatment 0.0029 0.0029 0.39 0.0054 0.0062 0.91 0.9181 0.9297 3210300 TimTec1_003249 Cc1c(CCNC(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(F)(F)F)c3ccccc3n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D16 compound treatment -0.0671 -0.0671 -9.08 -0.0726 -0.0718 -10.49 -13.8414 -0.9974 3083457 TimTec1_003250 Brc1ccc(CSc2nccn2Cc3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D17 compound treatment -0.0331 -0.0331 -4.48 -0.0307 -0.0299 -4.37 -6.2578 -0.9999 1520066 TimTec1_003251 CC1CCCN(C1C)S(=O)(=O)c2cccc3c(cccc23)S(=O)(=O)N4CCCC(C)C4C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D18 compound treatment -0.0201 -0.0201 -2.72 -0.0156 -0.0148 -2.16 -3.4533 -0.9935 3083459 TimTec1_003252 NC(=O)SCC(=O)Nc1ccc(Cl)cc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D19 compound treatment 0.0299 0.0299 4.05 0.0264 0.0272 3.97 5.6723 1.0 3210301 TimTec1_003253 Nc1cc(=O)[nH]c(S/C=C/c2ccccc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D20 compound treatment -0.0881 -0.0881 -11.93 -0.0896 -0.0888 -12.97 -17.608 -0.9991 3083461 TimTec1_003254 C=CCS/C(=N\n1cnc2ccccc2c1=O)/N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D21 compound treatment 0.0099 0.0099 1.34 0.0073 0.0081 1.18 1.7844 0.9981 1275489 TimTec1_003255 CCOC(=O)C1=C(NC(=O)C(C#N)C21CCCCC2)SCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D22 compound treatment -0.0041 -0.00412 -0.56 -0.0037 -0.00288 -0.42 -0.692 -0.9902 1429911 TimTec1_003256 O=C(CSc1nc2ccccc2s1)Nc3ccncc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D23 mock treatment 0.0019 0.00188 0.25 -7.0E-4 1.23E-4 0.02 0.1923 0.7554 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 D24 positive control -0.0881 -0.0881 -11.93 -0.0906 -0.0898 -13.12 -17.7113 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E01 compound treatment -0.0051 -0.00512 -0.69 -0.0047 -0.00388 -0.57 -0.8911 -0.9949 1553246 TimTec1_003257 Brc1cccc(c1)C(=O)N2CCc3ccccc3C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E02 compound treatment 0.0059 0.00588 0.8 0.0053 0.00612 0.89 1.1951 0.9983 3083464 TimTec1_003258 CN(C)S(=O)(=O)N(C)c1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E03 compound treatment 0.0059 0.00589 0.8 0.0053 0.00615 0.9 1.1991 0.9982 1180821 TimTec1_003259 CCOc1ccc(cc1)C(=O)NC(C)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E04 compound treatment 0.0079 0.00788 1.07 0.0053 0.00612 0.89 1.3865 0.9962 1212826 TimTec1_003260 CCOC(=O)C1CCN(CC1)C(=O)COc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E05 compound treatment 0.0069 0.00688 0.93 0.0053 0.00612 0.89 1.2908 0.9998 3210302 TimTec1_003261 CCN(CC)C(=O)c1cccc(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E06 compound treatment 0.0019 0.00188 0.25 0.0023 0.00312 0.46 0.5022 0.9617 3210303 TimTec1_003262 CCCC(C)C(=O)NCc1ccc(C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E07 compound treatment 0.0079 0.00788 1.07 0.0073 0.00812 1.19 1.5931 0.9986 1476178 TimTec1_003263 CC1CC(C)CN(C1)C(=O)c2ccccc2OC(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E08 compound treatment 0.0079 0.00788 1.07 0.0083 0.00912 1.33 1.6965 0.9939 3210304 TimTec1_003264 CCN(C1CCCCC1)C(=O)CCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E09 compound treatment 0.0059 0.00588 0.8 0.0053 0.00612 0.89 1.1951 0.9983 1131761 TimTec1_003265 COc1ccccc1CC(=O)NC2CCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E10 compound treatment 0.0069 0.00689 0.93 0.0053 0.00612 0.89 1.2917 0.9998 1709116 TimTec1_003266 CC(C)(C)CC(=O)NCc1ccc(cc1)S(=O)(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E11 compound treatment 0.0209 0.0209 2.83 0.0013 0.00212 0.31 2.2196 0.78 1613437 TimTec1_003267 O=C(NC1CCCC1)C2c3ccccc3Oc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E12 compound treatment 0.0019 0.0019 0.26 3.0E-4 0.00112 0.16 0.2975 0.9767 1434161 TimTec1_003268 CCCC(C)C(=O)Nc1ccc(cc1)S(=O)(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E13 compound treatment 0.0279 0.0279 3.78 0.0153 0.0161 2.35 4.334 0.9741 1616704 TimTec1_003269 NC(=O)c1ccccc1NC(=O)Cc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E14 compound treatment 9.0E-4 8.75E-4 0.12 0.0024 0.0032 0.47 0.4147 0.859 1260520 TimTec1_003270 CCOC(=O)C1CCCN(C1)S(=O)(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E15 compound treatment 0.0019 0.00188 0.25 0.0053 0.00612 0.89 0.8122 0.8733 3083469 TimTec1_003271 CC(C)CCNC(=O)c1cccc(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E16 compound treatment 0.0049 0.00488 0.66 0.0033 0.00412 0.6 0.8927 0.999 1590237 TimTec1_003272 CCC(CC)NC(=O)Cc1ccccc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E17 compound treatment 0.0069 0.00688 0.93 3.0E-4 0.00112 0.16 0.7739 0.8189 1731442 TimTec1_003273 CC(C)(C)CC(=O)NCc1ccccn1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E18 compound treatment 0.0059 0.00588 0.8 0.0043 0.00512 0.75 1.0917 0.9995 1659601 TimTec1_003274 CCOC(=O)c1cccc(NC(=O)C(C)(C)CC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E19 compound treatment 0.0059 0.00588 0.8 0.0033 0.00412 0.6 0.9884 0.9906 1275025 TimTec1_003275 CC(C)N(Cc1ccccc1)C(=O)COc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E20 compound treatment 0.0059 0.00588 0.8 0.0053 0.00612 0.89 1.1951 0.9983 1917477 TimTec1_003276 CC(=O)N1[C@@H](CS[C@@H]1c2ccc(F)cc2)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E21 compound treatment 0.0059 0.00588 0.8 0.0043 0.00512 0.75 1.0917 0.9995 3210305 TimTec1_003277 CC(NS(=O)(=O)N(C)C)c1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E22 compound treatment 0.0089 0.00889 1.2 0.0114 0.0122 1.78 2.1113 0.9816 1301346 TimTec1_003278 CC(=O)Nc1ccc(OS(=O)Nc2nnc(C)c3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E23 mock treatment -0.0021 -0.00212 -0.29 3.0E-4 0.00112 0.16 -0.0873 -0.2637 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 E24 positive control -0.0871 -0.0871 -11.79 -0.0957 -0.0949 -13.87 -18.1425 -0.9968 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F01 compound treatment 0.0029 0.00288 0.39 0.0013 0.00212 0.31 0.4946 0.9937 3210306 TimTec1_003279 COc1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F02 compound treatment -0.0051 -0.00511 -0.69 -0.0077 -0.00688 -1.0 -1.2001 -0.9835 3210307 TimTec1_003280 CCC(NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O)C2(CC3CC4CC(C3)C2)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F03 compound treatment 0.0049 0.00488 0.66 0.0013 0.00212 0.31 0.6861 0.9407 1357383 TimTec1_003281 CC(=CCNc1ncnc2nc[nH]c12)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F04 compound treatment 0.0089 0.00889 1.2 0.0023 0.0031 0.45 1.1712 0.9111 1458922 TimTec1_003282 COc1ccc(CCNC(=O)Cc2c(SC)c3ccccc3n2Cc4ccccc4)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F05 compound treatment 0.0069 0.0069 0.93 -7.0E-4 1.03E-4 0.02 0.6707 0.7184 3210308 TimTec1_003283 CC(C)(C)N1C(=O)NC(=O)/C(=C/c2cc3ccccc3[nH]2)/C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F06 compound treatment 0.0069 0.00688 0.93 0.0043 0.00512 0.75 1.1875 0.9942 1611563 TimTec1_003284 Cc1cc(c2ncccc2c1)S(=O)(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F07 compound treatment 0.0369 0.0369 4.99 0.0303 0.0311 4.54 6.7453 0.9989 1415079 TimTec1_003285 Cc1ccc(cc1)n2c(SCC(=O)Nc3c(C)cccc3C)nc4ccccc4c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F08 compound treatment 0.0039 0.0039 0.53 0.0034 0.0042 0.61 0.8071 0.9971 1631498 TimTec1_003286 COC(=O)c1ccc2nc(NC(=O)CN3C(=O)CCC3=O)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F09 compound treatment 0.0099 0.0099 1.34 0.0014 0.0022 0.32 1.1749 0.8528 1658377 TimTec1_003287 C1CC1C#CC(N2CCOCC2)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F10 compound treatment 0.0019 0.00188 0.25 0.0033 0.00412 0.6 0.6055 0.9262 1133097 TimTec1_003288 COC(=O)CNS(=O)(=O)c1ccc(I)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F11 compound treatment -0.0398 -0.0398 -5.39 -0.0227 -0.0219 -3.2 -6.0726 -0.969 3210422 TimTec1_003289 COc1ccc(/C=C\2/C3CCC(C)(C2=O)C3(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F12 compound treatment -0.0231 -0.0231 -3.13 -0.0177 -0.0169 -2.47 -3.9574 -0.9931 1395696 TimTec1_003290 CCOC(=O)Oc1c(Cl)cc2oc(=O)sc2c1Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F13 compound treatment 0.0099 0.0099 1.34 0.0104 0.0112 1.64 2.1047 0.995 1432636 TimTec1_003291 Clc1ccc(cc1)C(=O)CCNc2ccc(Cc3ccncc3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F14 compound treatment 0.0219 0.0219 2.96 0.0143 0.0151 2.21 3.6563 0.9894 3083482 TimTec1_003292 CC(=O)N/C(=C/c1ccccc1)/C(=O)Nc2ccc(I)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F15 compound treatment 0.0369 0.0369 4.99 -0.0057 -0.0049 -0.72 3.0259 0.5997 1541061 TimTec1_003293 Cn1c(SCc2ccc3OCOc3c2)nc4ccccc4c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F16 compound treatment 0.0189 0.0189 2.56 0.0103 0.0111 1.62 2.9559 0.9759 1611110 TimTec1_003294 O=C(CSc1nc2ccccc2o1)OCC(=O)N3c4ccccc4Sc5ccccc35 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F17 compound treatment 0.0199 0.0199 2.69 0.0204 0.0212 3.1 4.0951 0.9976 1592970 TimTec1_003295 CC(C)CSc1cc(cc(c1C)S(=O)(=O)c2ccccc2)N3C(=O)c4ccccc4C3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F18 compound treatment 0.0069 0.00688 0.93 0.0053 0.00612 0.89 1.2908 0.9998 1602870 TimTec1_003296 CC1CCCCN1S(=O)(=O)c2ccc(cc2)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F19 compound treatment 0.0119 0.0119 1.61 0.0143 0.0151 2.21 2.6991 0.988 1517220 TimTec1_003297 CCC(NS(=O)(=O)c1cc(C)ccc1OC)C2(CC3CC4CC(C3)C2)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F20 compound treatment 0.0247 0.0247 3.34 0.0234 0.0242 3.54 4.8646 0.9996 3083487 TimTec1_003298 Fc1ccc(COc2cccc(/C=C/3\NC(=S)NC3=O)c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F21 compound treatment 0.0229 0.0229 3.1 0.0294 0.0302 4.41 5.3121 0.9851 1551647 TimTec1_003299 CCCc1nnc(s1)N(Cc2ccc(Cl)cc2)C(=O)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F22 compound treatment -0.0171 -0.0171 -2.32 0.0124 0.0132 1.93 -0.2732 -0.0907 3083489 TimTec1_003300 FC(F)(F)c1nc(SCc2ccccc2)c(C#N)cc1C(=O)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F23 mock treatment -0.0021 -0.00212 -0.29 3.0E-4 0.00112 0.16 -0.0873 -0.2637 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 F24 positive control -0.0851 -0.0851 -11.52 -0.0937 -0.0929 -13.57 -17.7444 -0.9967 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G01 compound treatment 9.0E-4 8.75E-4 0.12 0.0023 0.00312 0.46 0.4065 0.8621 1314654 TimTec1_003301 COc1ccc(CNC(=O)c2ccc(OC)cc2OC)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G02 compound treatment 0.0049 0.00488 0.66 0.0023 0.00312 0.46 0.7894 0.9838 1658255 TimTec1_003302 COc1cc(SC)ccc1C(=O)N(C)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G03 compound treatment 0.0089 0.00888 1.2 0.0023 0.00312 0.46 1.1723 0.9121 1190937 TimTec1_003303 CCOc1ccc(cc1)C(=O)N2CC(C)CC(C)C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G04 compound treatment -0.0221 -0.0221 -2.99 -0.0236 -0.0228 -3.33 -4.4712 -0.9986 3083492 TimTec1_003304 CCCC(C)C(=O)Nc1cccc(Br)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G05 compound treatment 0.0099 0.00988 1.34 3.0E-4 0.00112 0.16 1.0614 0.788 3083496 TimTec1_003305 CCNC(=O)c1cccc(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G06 compound treatment 0.0049 0.00488 0.66 -0.0017 -8.77E-4 -0.13 0.3761 0.5594 3210423 TimTec1_003306 COc1cc(SC)ccc1C(=O)NCCCn2ccnc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G07 compound treatment 0.0039 0.0039 0.53 0.0033 0.0041 0.6 0.7968 0.998 1444060 TimTec1_003307 CC(=O)Oc1ccccc1C(=O)NCC2CCCO2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G08 compound treatment -0.0021 -0.00212 -0.29 -7.0E-4 1.23E-4 0.02 -0.1906 -0.6615 1696246 TimTec1_003308 CCC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G09 compound treatment 0.0069 0.00689 0.93 0.0033 0.00412 0.6 1.0851 0.9777 1723016 TimTec1_003309 O=C(NCCN1CCOCC1)c2ccccc2Oc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G10 compound treatment 0.0049 0.00489 0.66 0.0013 0.00212 0.31 0.687 0.9405 3210424 TimTec1_003310 CN(C)S(=O)(=O)Nc1ccccc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G11 compound treatment 0.0049 0.00489 0.66 0.0043 0.00512 0.75 0.997 0.9981 1134633 TimTec1_003311 CCN(Cc1ccccc1)C(=O)N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G12 compound treatment 0.0059 0.00589 0.8 0.0043 0.00512 0.75 1.0927 0.9995 1547792 TimTec1_003312 CCCC(C)C(=O)Nc1ccc(NC(=O)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G13 compound treatment 0.0359 0.0359 4.86 0.0243 0.0251 3.67 6.0297 0.9904 3083508 TimTec1_003313 NC(=O)c1ccccc1NC(=O)c2cccc(Br)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G14 compound treatment 0.0079 0.00789 1.07 0.0014 0.00217 0.32 0.9794 0.8794 1361334 TimTec1_003314 COCC(C)NS(=O)(=O)c1c(C)cc(C)cc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G15 compound treatment 0.0049 0.00489 0.66 3.0E-4 0.00112 0.16 0.5837 0.8566 1303565 TimTec1_003315 CC(C)CCNS(=O)(=O)Cc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G16 compound treatment -0.0081 -0.00811 -1.1 -0.0117 -0.0109 -1.59 -1.9026 -0.9836 1132078 TimTec1_003316 NS(=O)(=O)c1ccc(CCNC(=O)CC(c2ccccc2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G17 compound treatment -0.0281 -0.0281 -3.8 -0.0267 -0.0259 -3.78 -5.3659 -1.0 3084684 TimTec1_003317 Cc1cc(C)cc(NC(=O)Cc2cccs2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G18 compound treatment 0.0059 0.00588 0.8 0.0033 0.00412 0.6 0.9884 0.9906 3084685 TimTec1_003318 CCC(C)(C)C(=O)N1CCC(CC1)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G19 compound treatment 0.0039 0.00388 0.52 0.0043 0.00512 0.75 0.9003 0.9849 1406144 TimTec1_003319 CC(Oc1ccccc1)C(=O)NC2CCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G20 compound treatment 0.0029 0.00288 0.39 3.0E-4 0.00112 0.16 0.3913 0.9263 3210425 TimTec1_003320 Cc1ccc(cc1)c2nc3sc4nc5ccccc5nc4n3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G21 compound treatment -0.0051 -0.00512 -0.69 -0.0037 -0.00288 -0.42 -0.7878 -0.9712 1483366 TimTec1_003321 CCCC(C)C(=O)NCc1ccccc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G22 compound treatment 9.0E-4 8.75E-4 0.12 -0.0047 -0.00388 -0.57 -0.3167 -0.5473 1622726 TimTec1_003322 O=C(NCCc1nc2ccccc2[nH]1)C3COc4ccccc4O3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G23 mock treatment -0.0011 -0.00112 -0.15 -0.0037 -0.00288 -0.42 -0.4049 -0.9057 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 G24 positive control -0.0901 -0.0901 -12.2 -0.0926 -0.0918 -13.41 -18.1094 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H01 compound treatment 0.0049 0.00489 0.66 0.0063 0.00712 1.04 1.2036 0.976 3084686 TimTec1_003323 FC(F)(F)c1ccc(COc2ccc3cc(c4ccccn4)c(=O)oc3c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H02 compound treatment 0.0069 0.00688 0.93 0.0033 0.00412 0.6 1.0841 0.9778 1383752 TimTec1_003324 OC1(CC(=O)C2CC3CC2C=C3)C(=O)Nc4ccccc41 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H03 compound treatment 0.0069 0.00688 0.93 0.0053 0.00612 0.89 1.2908 0.9998 3084687 TimTec1_003325 CCOC(=O)c1cc(C(=O)OCC)n(C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H04 compound treatment -0.0161 -0.0161 -2.18 -0.0166 -0.0158 -2.31 -3.1737 -0.9996 3210426 TimTec1_003326 Cc1ccccc1n2c(CSC(=N)N)nc3ccccc3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H05 compound treatment 0.0069 0.00688 0.93 0.0053 0.00612 0.89 1.2908 0.9998 3084688 TimTec1_003327 O=C(N/C=N/C(=O)c1cccnc1)c2cccnc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H06 compound treatment 0.0049 0.00488 0.66 0.0033 0.00412 0.6 0.8927 0.999 1564884 TimTec1_003328 CN1CCN(CC1)S(=O)(=O)c2cccc3cccnc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H07 compound treatment 0.0089 0.00888 1.2 0.0063 0.00712 1.04 1.5855 0.9974 3210427 TimTec1_003329 Cc1ccc(cc1)n2c(SCC(=O)C(C)(C)C)nnc2c3ccncc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H08 compound treatment 0.0039 0.0039 0.53 0.0203 0.0211 3.08 2.5532 0.8162 3084689 TimTec1_003330 Nc1nc(SCC#N)c(C#N)c(c1C#N)c2cccc(F)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H09 compound treatment 0.0349 0.0349 4.72 0.0314 0.0322 4.71 6.6675 1.0 3210428 TimTec1_003331 CCC(=O)NC(Nc1sc2CCCc2c1C(=O)OC)(C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H10 compound treatment -0.0021 -0.0021 -0.28 -0.0077 -0.00693 -1.01 -0.9171 -0.8723 3084690 TimTec1_003332 Cc1noc(c1I)c2ccc3OCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H11 compound treatment -0.0151 -0.0151 -2.04 -0.0177 -0.0169 -2.47 -3.1916 -0.9956 3084691 TimTec1_003333 NC1=C(C#N)C(NN1c2ccccc2)(C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H12 compound treatment 0.0059 0.00589 0.8 0.0023 0.00312 0.46 0.8861 0.965 1616513 TimTec1_003334 Ic1ccc(NC(=O)CC2CCOCC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H13 compound treatment -0.0561 -0.0561 -7.6 -0.0467 -0.0459 -6.71 -10.1125 -0.9981 3210429 TimTec1_003335 Cc1cc(C)c(C#N)c(SCSc2ccccc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H14 compound treatment 0.0059 0.00588 0.8 0.0033 0.00412 0.6 0.9884 0.9906 3084692 TimTec1_003336 Cn1nnnc1SCC(=O)Nc2nccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H15 compound treatment -0.0071 -0.00711 -0.96 -0.0056 -0.00485 -0.71 -1.1818 -0.9886 3210430 TimTec1_003337 Cc1ccc(cc1)C(=O)OCC2OC(O)C(O)C2OC(=O)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H16 compound treatment 0.0029 0.00288 0.39 0.0023 0.00312 0.46 0.5979 0.9969 1327025 TimTec1_003338 CC1C2CC(CC1(C)C)N(C2)C(=O)c3ccc(cc3)N4C(=O)c5ccccc5C4=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H17 compound treatment 0.0519 0.0519 7.03 0.0483 0.0491 7.17 10.0409 0.9999 3084693 TimTec1_003339 COc1ccc2nc(N3CCCCC3)c(/C=C/4\N=C(OC4=O)c5ccccc5)cc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H18 compound treatment 0.0019 0.00188 0.25 0.0013 0.00212 0.31 0.3989 0.995 3210431 TimTec1_003340 O=c1[nH]c(CN2CCCCC2)nc3c4ccccc4oc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H19 compound treatment 0.0049 0.00488 0.66 0.0043 0.00512 0.75 0.996 0.998 1074832 TimTec1_003341 OC(=O)CCN1CCCc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H20 compound treatment 0.0169 0.0169 2.29 0.0104 0.0112 1.64 2.7748 0.9865 3210432 TimTec1_003342 O=C1CC(S/C(=N/c2ccccc2)/Nc3ccccc3)C(=O)N1CCc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H21 compound treatment 0.0369 0.0369 4.99 0.0424 0.0432 6.31 7.9954 0.9933 3084694 TimTec1_003343 COC(=O)C(CC(=O)c1ccc(Br)cc1)(Cc2ccc(Br)cc2)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H22 compound treatment -0.0301 -0.0301 -4.08 -0.0207 -0.0199 -2.91 -4.9374 -0.9863 3210433 TimTec1_003344 CC/C(=C\C(=O)c1ccc(Br)cc1)/O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H23 mock treatment 0.0029 0.00288 0.39 -0.0027 -0.00188 -0.27 0.0813 0.1709 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 H24 positive control -0.0881 -0.0881 -11.93 -0.0917 -0.0909 -13.28 -17.8249 -0.9986 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I01 compound treatment 0.0059 0.00589 0.8 0.0053 0.00612 0.89 1.196 0.9983 1172830 TimTec1_003345 COc1ccc(cc1OC)C(=O)N2CCc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I02 compound treatment 0.0079 0.00788 1.07 0.0023 0.00312 0.46 1.0766 0.9283 3210434 TimTec1_003346 CCN(CC)C(=O)Cc1ccc(Br)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I03 compound treatment 0.0069 0.00688 0.93 0.0043 0.00512 0.75 1.1875 0.9942 1474996 TimTec1_003347 CCOc1ccccc1NC(=O)c2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I04 compound treatment 0.0049 0.00489 0.66 0.0013 0.00212 0.31 0.687 0.9405 1142378 TimTec1_003348 COc1ccc(CNS(=O)(=O)N(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I05 compound treatment 0.0069 0.00688 0.93 0.0063 0.00712 1.04 1.3941 0.9984 3210550 TimTec1_003349 COc1cccc(c1)C(=O)N2CCCCC2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I06 compound treatment -0.0431 -0.0431 -5.84 -0.0366 -0.0358 -5.23 -7.8246 -0.9985 1492690 TimTec1_003350 COc1ccccc1NC(=O)Cc2ccc(Br)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I07 compound treatment 0.0059 0.00588 0.8 0.0033 0.00412 0.6 0.9884 0.9906 3210551 TimTec1_003351 CN(C)C(=O)c1ccccc1OC(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I08 compound treatment -0.0011 -0.00112 -0.15 -7.0E-4 1.23E-4 0.02 -0.0949 -0.6191 3084695 TimTec1_003352 O=C(Cc1cccs1)N2CCc3ccccc3C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I09 compound treatment 0.0189 0.0189 2.56 0.0214 0.0222 3.24 4.1027 0.9931 1220667 TimTec1_003353 COC(=O)c1ccccc1NC(=O)c2ccc3OCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I10 compound treatment 0.0079 0.00789 1.07 0.0063 0.00712 1.04 1.4908 0.9999 3084696 TimTec1_003354 CCN(C1CCCCC1)C(=O)CC(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I11 compound treatment 0.0099 0.00989 1.34 0.0053 0.00612 0.89 1.5789 0.9808 1615201 TimTec1_003355 CCCCC(CC)C(=O)Nc1cc(OC)ccc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I12 compound treatment 0.0049 0.00488 0.66 0.0033 0.00412 0.6 0.8927 0.999 1644031 TimTec1_003356 CCCC(C)C(=O)NCc1ccncc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I13 compound treatment -0.0151 -0.0151 -2.04 -0.0167 -0.0159 -2.32 -3.0883 -0.998 1727106 TimTec1_003357 NC(=O)c1ccccc1NC(=O)CC(c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I14 compound treatment 0.0039 0.00388 0.52 0.0034 0.00417 0.61 0.8021 0.9972 1241961 TimTec1_003358 COCC(C)NS(=O)(=O)c1ccc(F)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I15 compound treatment 0.0019 0.0019 0.26 3.0E-4 0.00112 0.16 0.2975 0.9767 3210552 TimTec1_003359 CC(C)(C)NC(=O)Cc1ccc(Br)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I16 compound treatment 0.0039 0.00388 0.52 0.0023 0.00312 0.46 0.6937 0.9976 1125244 TimTec1_003360 CCC(CC)NC(=O)c1ccc2OCOc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I17 compound treatment 9.0E-4 8.7E-4 0.12 0.0043 0.00512 0.75 0.6126 0.8084 3084697 TimTec1_003361 CCC(C)(C)C(=O)Nc1cc(C)cc(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I18 compound treatment 0.0019 0.00188 0.25 0.0043 0.00512 0.75 0.7088 0.8967 1302744 TimTec1_003362 CCC(C)(C)C(=O)NCc1ccc2OCOc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I19 compound treatment -0.0081 -0.00811 -1.1 -0.0067 -0.0059 -0.86 -1.386 -0.9928 3084700 TimTec1_003363 Brc1ccc(CC(=O)Nc2nccs2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I20 compound treatment -0.0361 -0.0361 -4.89 -0.0317 -0.0309 -4.51 -6.6483 -0.9992 3210553 TimTec1_003364 Cc1nn(c2OC(=C(C#N)C(c12)(C(F)(F)F)C(F)(F)F)N)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I21 compound treatment 0.0059 0.00589 0.8 0.0053 0.00612 0.89 1.196 0.9983 1183466 TimTec1_003365 COc1ccccc1CNC(=O)C(C)Oc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I22 compound treatment -0.0091 -0.00912 -1.24 3.0E-4 0.00112 0.16 -0.7574 -0.6078 1258450 TimTec1_003366 O=C1CS(=O)(=O)C(N1c2ccccc2)c3ccc(Oc4ccccc4)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I23 mock treatment -0.0011 -0.00112 -0.15 0.0013 0.00212 0.31 0.1117 0.3233 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 I24 positive control -0.0871 -0.0871 -11.79 -0.0959 -0.0951 -13.89 -18.1631 -0.9967 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J01 compound treatment 0.0049 0.00488 0.66 0.0063 0.00712 1.04 1.2026 0.9758 1010972 TimTec1_003367 C(Cc1ccccn1)c2ccccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J02 compound treatment -0.0151 -0.0151 -2.04 -0.0176 -0.0168 -2.45 -3.1813 -0.9959 1550058 TimTec1_003368 CC1(OC(=N)C2(C#N)C1c3ccccc3)OC(c4ccccc4)C2(C#N)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J03 compound treatment 0.0079 0.00789 1.07 0.0083 0.00912 1.33 1.6974 0.9939 3084706 TimTec1_003369 OC(=O)c1ccn(COc2ccccc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J04 compound treatment 0.0099 0.0099 1.34 0.0143 0.0151 2.21 2.5076 0.9714 1414868 TimTec1_003370 Oc1c(oc2ccccc2c1=O)c3ccc(F)c(Oc4ccccc4)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J05 compound treatment 0.0069 0.00688 0.93 0.0073 0.00812 1.19 1.4974 0.9928 3084708 TimTec1_003371 Cc1nnc(o1)C(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J06 compound treatment 0.0099 0.0099 1.34 0.0063 0.0071 1.04 1.6811 0.992 1397012 TimTec1_003372 OC(=O)c1cn(C2CC2)c3cc(N4CCN(CC4)C(=S)S)c(F)cc3c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J07 compound treatment 0.0139 0.0139 1.88 0.0184 0.0192 2.81 3.3141 0.9811 1297192 TimTec1_003373 CCOc1ccc(cc1)n2c(SCC(=O)N)nc3ccccc3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J08 compound treatment 0.074 0.074 10.02 0.034 0.0348 5.09 10.679 0.9506 3210554 TimTec1_003374 Cc1ccc(Cl)cc1NCN2C(=O)/C(=C/c3ccc(Br)cc3)/NC2=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J09 compound treatment 0.0279 0.0279 3.78 0.0214 0.0222 3.24 4.9642 0.9971 1683010 TimTec1_003375 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Nc4ncccc4C)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J10 compound treatment 0.0209 0.0209 2.83 0.0063 0.0071 1.04 2.7341 0.9074 1172443 TimTec1_003376 Oc1c(Br)cc(Br)cc1C(=O)CSC(=S)N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J11 compound treatment 0.0589 0.0589 7.97 0.0783 0.0791 11.56 13.8104 0.9836 3210555 TimTec1_003377 CCn1c(NC(=O)COc2cccc(c2)C(F)(F)F)nc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J12 compound treatment -0.017 -0.017 -2.3 -0.019 -0.0182 -2.66 -3.5078 -0.9974 3084740 TimTec1_003378 CC1CN(C)C(C)/C(=C\c2ccco2)/C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J13 compound treatment 0.0857 0.0857 11.6 0.0313 0.0321 4.69 11.52 0.9206 1131053 TimTec1_003379 Cc1ccc(cc1)c2nc3ccc(NCc4cccs4)cc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J14 compound treatment 0.0169 0.0169 2.29 0.0134 0.0142 2.08 3.0847 0.9988 3210556 TimTec1_003380 COc1ccc(cc1)C(=O)CSc2nn3c(SCC(=O)c4ccc(OC)cc4)nnc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J15 compound treatment 0.0049 0.00489 0.66 0.0033 0.00412 0.6 0.8937 0.9989 1251084 TimTec1_003381 C1Cc2cn(cc2CCc3cn(cc13)c4ccccc4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J16 compound treatment 0.0149 0.0149 2.02 0.0023 0.0031 0.45 1.7465 0.845 1180362 TimTec1_003382 O=C(CSC1=NCCS1)Nc2nc(cs2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J17 compound treatment 9.0E-4 8.75E-4 0.12 0.0023 0.00312 0.46 0.4065 0.8621 1305573 TimTec1_003383 CCCc1c(C)nc2c(C)cccc2c1SCCC(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J18 compound treatment 0.0757 0.0757 10.25 0.0563 0.0571 8.34 13.1456 0.9948 1123163 TimTec1_003384 CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)N2c3ccccc3Sc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J19 compound treatment 0.0059 0.00588 0.8 0.0043 0.00512 0.75 1.0917 0.9995 1426086 TimTec1_003385 OC(CSc1ncnc2[nH]cnc12)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J20 compound treatment 0.0049 0.0049 0.66 0.0034 0.0042 0.61 0.9029 0.9993 3210557 TimTec1_003386 NC(=O)/C(=C/1\C(=O)Nc2ccc(Br)cc12)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J21 compound treatment 0.0109 0.0109 1.47 0.0064 0.0072 1.05 1.7872 0.9863 3084745 TimTec1_003387 Oc1c(ccc2cccnc12)C(O)(C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J22 compound treatment -0.0051 -0.00511 -0.69 -0.0037 -0.00288 -0.42 -0.7868 -0.9714 1595988 TimTec1_003388 CCOC(=O)c1[nH]c(=O)[nH]c1COC(=O)CNC(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J23 mock treatment 9.0E-4 8.7E-4 0.12 0.0013 0.00212 0.31 0.3027 0.9121 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 J24 positive control -0.0881 -0.0881 -11.93 -0.0927 -0.0919 -13.43 -17.9282 -0.9983 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K01 compound treatment 0.0039 0.00388 0.52 0.0063 0.00712 1.04 1.1069 0.9497 1244666 TimTec1_003389 COc1ccc(cc1OC)C(=O)N2CCC(Cc3ccccc3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K02 compound treatment 0.0039 0.00388 0.52 0.0013 0.00212 0.31 0.5903 0.9686 3210558 TimTec1_003390 CCN(CC)C(=O)Cc1cccs1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K03 compound treatment 0.0069 0.00689 0.93 0.0073 0.00812 1.19 1.4984 0.9928 1215547 TimTec1_003391 O=C(N(CC#N)CC#N)c1ccco1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K04 compound treatment 0.0089 0.00888 1.2 0.0094 0.0102 1.49 1.9007 0.9944 3210559 TimTec1_003392 CCc1ccccc1NC(=O)C(C)(C)CC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K05 compound treatment 0.0119 0.0119 1.61 0.0094 0.0102 1.48 2.1877 0.9992 1650684 TimTec1_003393 O=C(NCC#N)c1ccc(cc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K06 compound treatment 0.0079 0.00788 1.07 0.0073 0.00812 1.19 1.5931 0.9986 3210560 TimTec1_003394 CC1CN(CC(C)O1)C(=O)Cc2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K07 compound treatment 0.0069 0.00688 0.93 3.0E-4 0.00112 0.16 0.7742 0.8192 3084750 TimTec1_003395 CNC(=O)c1ccc(cc1)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K08 compound treatment -0.0201 -0.0201 -2.72 -0.0187 -0.0179 -2.61 -3.7735 -0.9998 3210561 TimTec1_003396 CCc1ccc(NC(=O)Cc2cccs2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K09 compound treatment 0.0039 0.00388 0.52 0.0023 0.00312 0.46 0.6937 0.9976 1267949 TimTec1_003397 CC(NC(=O)c1ccc2OCOc2c1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K10 compound treatment 0.0069 0.00688 0.93 0.0053 0.00612 0.89 1.2908 0.9998 3084752 TimTec1_003398 CC(C)CC(=O)Nc1ccccc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K11 compound treatment 0.0089 0.00888 1.2 0.0074 0.00817 1.19 1.694 1.0 1245827 TimTec1_003399 CCOc1ccccc1C(=O)N(CC#N)CC#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K12 compound treatment 0.0089 0.00888 1.2 0.0084 0.00917 1.34 1.7973 0.9985 1351900 TimTec1_003400 CC(Oc1ccccc1)C(=O)N2CCCc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K13 compound treatment -0.0041 -0.00412 -0.56 -0.0087 -0.00788 -1.15 -1.2086 -0.9448 1440169 TimTec1_003401 CC(=O)Oc1ccccc1C(=O)Nc2ccc(cc2)C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K14 compound treatment 0.0079 0.00788 1.07 0.0074 0.00817 1.19 1.5983 0.9984 1291221 TimTec1_003402 CCOC(=O)C1CCCN(C1)C(=O)c2ccc(F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K15 compound treatment 0.0079 0.00789 1.07 0.0063 0.00712 1.04 1.4908 0.9999 1346285 TimTec1_003403 O=C(Cc1cccs1)N2CCN(CC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K16 compound treatment 0.0089 0.00888 1.2 0.0063 0.00712 1.04 1.5855 0.9974 1313407 TimTec1_003404 CCOC(=O)C1CCCN(C1)C(=O)c2ccccc2OCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K17 compound treatment -0.0081 -0.00811 -1.1 -0.0067 -0.00588 -0.86 -1.3839 -0.9926 1513214 TimTec1_003405 CC(Oc1ccccc1)C(=O)Nc2cc(C)cc(C)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K18 compound treatment 0.0079 0.00788 1.07 0.0053 0.00612 0.89 1.3865 0.9962 1270183 TimTec1_003406 CC(Oc1ccccc1)C(=O)NCCc2ccc(cc2)S(=O)(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K19 compound treatment -0.0011 -0.00113 -0.15 -0.0047 -0.00388 -0.57 -0.5091 -0.8675 3084799 TimTec1_003407 CCC(C)C(=O)Nc1nccs1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K20 compound treatment 0.0079 0.00788 1.07 0.0033 0.00412 0.6 1.1799 0.9635 1161699 TimTec1_003408 Cc1ccc(cc1)C2SCC(N2C(=O)c3cccc(Cl)c3)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K21 compound treatment 0.0069 0.00688 0.93 0.0063 0.00712 1.04 1.3941 0.9984 1190170 TimTec1_003409 CCN(Cc1ccccc1)C(=O)C(C)Oc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K22 compound treatment 0.0129 0.0129 1.75 -0.0016 -7.97E-4 -0.12 1.1521 0.6585 3210685 TimTec1_003410 CC1(CC(=NC(=N1)SCC(=O)O)n2c3ccccc3c4ccccc24)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K23 mock treatment 0.0029 0.00288 0.39 -0.0017 -8.77E-4 -0.13 0.1847 0.4506 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 K24 positive control -0.0881 -0.0881 -11.93 -0.0916 -0.0908 -13.27 -17.8146 -0.9986 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L01 compound treatment 0.0039 0.00388 0.52 -7.0E-4 1.23E-4 0.02 0.3837 0.731 3084803 TimTec1_003411 CC(C)Cc1ccc(/C=C/C(=O)N2CCOCC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L02 compound treatment 9.0E-4 8.75E-4 0.12 -0.0097 -0.00885 -1.29 -0.8302 -0.6396 3210686 TimTec1_003412 OC(=O)C1CC(=O)N(CCC2(CC3CC4CC(C3)C2)C4)/C(=N\c5ccc(Cl)cc5)/S1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L03 compound treatment 0.0049 0.00488 0.66 0.0013 0.00212 0.31 0.6861 0.9407 3084804 TimTec1_003413 COC(=O)c1ccn(COc2ccccc2Cl)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L04 compound treatment -0.0031 -0.00312 -0.42 -0.0057 -0.00488 -0.71 -0.803 -0.969 1272311 TimTec1_003414 COc1ccc(NC(=O)C2(CCCCC2)N(Cc3ccccc3)C(=O)Cc4nc(N)n[nH]4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L05 compound treatment 0.0059 0.00588 0.8 0.0033 0.00412 0.6 0.9884 0.9906 1572389 TimTec1_003415 COC(=O)c1ccc(cc1)N2C(SC(C)C2=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L06 compound treatment -0.0111 -0.0111 -1.5 -0.0097 -0.0089 -1.3 -1.9822 -0.9974 3210687 TimTec1_003416 Fc1ccc(NC(=O)c2cccc(OC(=S)Nc3cccc(Br)c3)c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L07 compound treatment -1.0E-4 -1.3E-4 -0.02 -0.0017 -8.77E-4 -0.13 -0.103 -0.7966 3084807 TimTec1_003417 CCOc1ccc(cc1)n2c(SCc3ccccc3)nnc2c4cccnc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L08 compound treatment 0.0019 0.00188 0.25 3.0E-4 0.00112 0.16 0.2953 0.9775 3210688 TimTec1_003418 CC(C)(C)Cc1ccc(OCCCC(=O)O)c(CC(C)(C)C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L09 compound treatment 0.0159 0.0159 2.15 0.0083 0.0091 1.33 2.4621 0.9733 3210689 TimTec1_003419 Nc1c(sc2nc(cc(c12)C(F)(F)F)c3cccs3)S(=O)(=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L10 compound treatment 0.0049 0.00489 0.66 4.0E-4 0.0012 0.18 0.592 0.865 3084809 TimTec1_003420 CCN/C(=N\CC)/SC1CC(=O)N(CCc2ccccc2)C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L11 compound treatment 0.0109 0.0109 1.47 0.0144 0.0152 2.22 2.6137 0.9802 3210690 TimTec1_003421 CCC(N/C(=N/c1ccccc1C(=O)OC)/O)(C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L12 compound treatment -0.031 -0.031 -4.2 -0.049 -0.0482 -7.04 -7.9474 -0.9694 3084811 TimTec1_003422 N#Cc1ccc(nc1SCCOc2ccccc2)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L13 compound treatment -0.0581 -0.0581 -7.87 -0.0517 -0.0509 -7.44 -10.8205 -0.9996 1139626 TimTec1_003423 CC(Oc1ccc(Cl)c(C)c1)c2nc(no2)c3nonc3N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L14 compound treatment 0.0019 0.00188 0.25 -0.0017 -8.47E-4 -0.12 0.092 0.3259 3084813 TimTec1_003424 CC(C)CSc1nc(NC(=O)C)n[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L15 compound treatment -0.0181 -0.0181 -2.45 -0.0167 -0.0159 -2.32 -3.3755 -0.9996 3210691 TimTec1_003425 CC1=NC2=NN=C(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2C(=C1)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L16 compound treatment 0.012 0.012 1.62 0.0 8.03E-4 0.12 1.2313 0.7562 3084815 TimTec1_003426 OC1(CCCCC1)C(=O)/C=C/c2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L17 compound treatment -1.0E-4 -1.05E-4 -0.01 -7.0E-4 1.23E-4 0.02 0.0027 0.1186 3210692 TimTec1_003427 CCOC(=O)c1ccc(NC(=S)NCCOC2(CC3CC4CC(C3)C2)C4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L18 compound treatment 0.0089 0.00888 1.2 0.0113 0.0121 1.77 2.1001 0.9823 1179986 TimTec1_003428 CCOC(=O)CSc1nc2ccccc2n1C(=O)Oc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L19 compound treatment -0.0021 -0.00212 -0.29 -0.0057 -0.00488 -0.71 -0.7072 -0.9204 3084845 TimTec1_003429 Oc1cc(n[nH]1)c2ccc3ccccc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L20 compound treatment 0.0039 0.00388 0.52 0.0013 0.00212 0.31 0.5903 0.9686 3210693 TimTec1_003430 CCC(=O)NC(c1c(C)nn(c1O)c2ccccc2)(C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L21 compound treatment 0.0099 0.00988 1.34 0.0114 0.0122 1.78 2.2061 0.9899 1146641 TimTec1_003431 CC1(C)CC(CCNC(=O)c2ccccc2C(=O)O)(Cc3ccccc3)CCO1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L22 compound treatment -0.0011 -0.00112 -0.15 -0.0017 -8.77E-4 -0.13 -0.1982 -0.9963 1486235 TimTec1_003432 CCCC1C(c2ccccc2)C3(C#N)C(=O)NC1(O)CC3(C#N)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L23 mock treatment 0.0019 0.00188 0.25 -0.0017 -8.77E-4 -0.13 0.0889 0.3128 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 L24 positive control -0.0891 -0.0891 -12.06 -0.0916 -0.0908 -13.27 -17.9103 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M01 compound treatment 0.0099 0.00988 1.34 0.0033 0.00412 0.6 1.3713 0.9352 1722217 TimTec1_003433 CCCN(CCC)C(=O)c1cc(OC)cc(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M02 compound treatment 0.0079 0.00788 1.07 0.0063 0.00712 1.04 1.4898 0.9999 1254098 TimTec1_003434 O=C(CN1C(=O)c2ccccc2C1=O)N3CCN(Cc4ccccc4)CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M03 compound treatment 0.0059 0.00588 0.8 -7.0E-4 1.23E-4 0.02 0.5752 0.7229 3084849 TimTec1_003435 CC1CC(C)CN(C1)C(=O)c2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M04 compound treatment 0.0059 0.00588 0.8 0.0053 0.00612 0.89 1.1951 0.9983 1397116 TimTec1_003436 CCc1ccccc1NC(=O)C(C)Oc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M05 compound treatment 0.0059 0.00589 0.8 0.0114 0.0122 1.78 1.8242 0.9341 3084851 TimTec1_003437 CC(C)NC(=O)c1ccc(cc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M06 compound treatment -1.0E-4 -1.25E-4 -0.02 3.0E-4 0.00112 0.16 0.1041 0.6311 3210694 TimTec1_003438 CCCC(C)NC(=O)Cc1ccc(Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M07 compound treatment 0.0019 0.00188 0.25 -0.0017 -8.77E-4 -0.13 0.0889 0.3128 1130565 TimTec1_003439 COc1ccc(CC(=O)N2CCCCCC2)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M08 compound treatment 0.0049 0.00488 0.66 0.0033 0.00412 0.6 0.8927 0.999 3084854 TimTec1_003440 CC(C)CCNC(=O)Cc1cccs1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M09 compound treatment 0.0069 0.00688 0.93 0.0043 0.00512 0.75 1.1875 0.9942 1411902 TimTec1_003441 CC1CC(C)CN(C1)C(=O)c2ccc3OCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M10 compound treatment 0.0059 0.00589 0.8 0.0033 0.00412 0.6 0.9894 0.9905 1680018 TimTec1_003442 COc1cc(SC)ccc1C(=O)N(C)Cc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M11 compound treatment -0.0031 -0.00312 -0.42 -0.0017 -8.77E-4 -0.13 -0.3897 -0.8817 1446751 TimTec1_003443 CCOc1ccccc1C(=O)NC2CCCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M12 compound treatment 0.0039 0.00388 0.52 0.0033 0.00412 0.6 0.797 0.9976 1204191 TimTec1_003444 CC1CC(C)CN(C1)C(=O)COc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M13 compound treatment -0.0021 -0.00212 -0.29 -0.0067 -0.00588 -0.86 -0.8105 -0.8951 1194660 TimTec1_003445 NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2Oc3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M14 compound treatment 0.0049 0.00488 0.66 0.0013 0.00212 0.31 0.6861 0.9407 3084858 TimTec1_003446 COCC(C)NC(=O)c1ccco1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M15 compound treatment 0.0049 0.00489 0.66 0.0033 0.00412 0.6 0.8937 0.9989 1365776 TimTec1_003447 CN(C)S(=O)(=O)N1CCN(CC1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M16 compound treatment -0.0051 -0.00512 -0.69 -0.0027 -0.00188 -0.27 -0.6845 -0.9175 1365264 TimTec1_003448 CCOc1ccccc1C(=O)NCc2ccc3OCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M17 compound treatment 0.0049 0.00488 0.66 0.0033 0.00412 0.6 0.8927 0.999 3084861 TimTec1_003449 CCC(C)C(=O)Nc1ccc(Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M18 compound treatment 0.0089 0.00888 1.2 0.0063 0.00712 1.04 1.5855 0.9974 1138474 TimTec1_003450 CCC(CC)NC(=O)C(C)Oc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M19 compound treatment 0.0099 0.00988 1.34 0.0053 0.00612 0.89 1.578 0.9809 1334117 TimTec1_003451 CN(C)S(=O)(=O)N1CCC(Cc2ccccc2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M20 compound treatment 0.0049 0.00488 0.66 0.0023 0.00312 0.46 0.7894 0.9838 1691322 TimTec1_003452 Cc1c(sc2nc[nH]c(=O)c12)C(=O)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M21 compound treatment 0.0049 0.00488 0.66 -7.0E-4 1.23E-4 0.02 0.4794 0.7261 1214562 TimTec1_003453 CCOc1ccc(NS(=O)(=O)N(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M22 compound treatment -0.0371 -0.0371 -5.02 -0.0417 -0.0409 -5.98 -7.7771 -0.9963 3084924 TimTec1_003454 OCc1occ(O)c(=O)c1C(Nc2ccccn2)c3ccccc3O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M23 mock treatment 0.0019 0.00188 0.25 0.0023 0.00312 0.46 0.5022 0.9617 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 M24 positive control -0.0911 -0.0911 -12.33 -0.0926 -0.0918 -13.41 -18.2051 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N01 compound treatment 0.0049 0.0049 0.66 0.0013 0.0021 0.31 0.6859 0.939 1273050 TimTec1_003455 Nc1ccccc1C(=O)c2ccccc2C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N02 compound treatment -0.05 -0.05 -6.77 -0.044 -0.0432 -6.31 -9.2496 -0.9994 1558367 TimTec1_003456 O=c1[nH]c(=S)c2CCCc2n1Cc3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N03 compound treatment -1.0E-4 -1.25E-4 -0.02 0.0043 0.00512 0.75 0.5174 0.691 3210695 TimTec1_003457 CCOC(=O)CC(=O)c1ccn(C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N04 compound treatment -0.0061 -0.0061 -0.83 -0.0056 -0.0048 -0.7 -1.0799 -0.9966 1599603 TimTec1_003458 O=C1N(CCc2cn3cccnc3n2)C(=O)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N05 compound treatment -0.0241 -0.0241 -3.26 -0.0236 -0.0228 -3.33 -4.6627 -0.9999 3084928 TimTec1_003459 Cc1cc(N/C=N/c2ccc(Br)c(C)c2)ccc1Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N06 compound treatment -0.0281 -0.0281 -3.8 -0.0297 -0.0289 -4.22 -5.6758 -0.9987 3210696 TimTec1_003460 O=C1CCC(=O)N1[C@H]2CC(=O)[C@@H]3OCC2O3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N07 compound treatment -0.014 -0.014 -1.9 -0.018 -0.0172 -2.51 -3.1173 -0.9904 3084930 TimTec1_003461 C/C(=C\c1ccco1)/C=N/n2c(S)nnc2COc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N08 compound treatment -0.0031 -0.0031 -0.42 -0.0046 -0.0038 -0.55 -0.6895 -0.9906 3210697 TimTec1_003462 CC(C)c1ccc2c(c1)c3CCCc4cncn2c34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N09 compound treatment 0.0049 0.00489 0.66 -0.0017 -8.77E-4 -0.13 0.3771 0.5597 3210698 TimTec1_003463 CCc1nnc(SCC(=O)Nc2cc(C)on2)[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N10 compound treatment 9.0E-4 8.95E-4 0.12 -0.0146 -0.0138 -2.02 -1.3397 -0.6634 3084933 TimTec1_003464 Brc1ccc(cc1)C(=O)CSc2ncnn2CC(=O)c3ccc(Br)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N11 compound treatment 0.0029 0.0029 0.39 3.0E-4 0.00112 0.16 0.3932 0.9253 3210816 TimTec1_003465 CCC(=O)NC(Nc1c(C)n(C)n(c2ccccc2)c1=O)(C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N12 compound treatment -0.0191 -0.0191 -2.59 -0.0167 -0.0159 -2.32 -3.4712 -0.9986 1413545 TimTec1_003466 O=C(NC(Cc1ccccc1)C(=O)Nc2nc(cs2)c3ccccc3)Oc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N13 compound treatment -0.0071 -0.0071 -0.96 -0.0037 -0.0029 -0.42 -0.9794 -0.932 1677156 TimTec1_003467 Cc1ccccc1C(=O)c2ccc3n(C)c(=O)n(C)c3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N14 compound treatment 0.0159 0.0159 2.15 0.0123 0.0131 1.91 2.8754 0.9983 3210817 TimTec1_003468 COc1ccc(CN/C(=N\c2ccccc2)/SC3CC(=O)N(C)C3=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N15 compound treatment 0.0049 0.00488 0.66 0.0053 0.00612 0.89 1.0993 0.9888 3084935 TimTec1_003469 CC1(CCCCC12)N=C(c3ccccc3)C42C=CC(=O)C=C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N16 compound treatment 0.0029 0.00288 0.39 0.0033 0.00412 0.6 0.7012 0.9777 3084936 TimTec1_003470 CC(C)(C)n1nnc(n1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N17 compound treatment 0.0059 0.0059 0.8 0.0054 0.0062 0.91 1.2052 0.998 3210818 TimTec1_003471 O=C(C1=NNC2C1C(=O)N(C2=O)c3ccccc3)c4cccnc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N18 compound treatment -0.008 -0.008 -1.08 0.022 0.0228 3.33 1.5897 0.4537 1154895 TimTec1_003472 CCOc1ccc2nc(SCc3ccc4OCOc4c3)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N19 compound treatment -0.0228 -0.0228 -3.09 -0.0279 -0.0271 -3.96 -4.9825 -0.9924 1179027 TimTec1_003473 CCOC(=O)C1C(=S)NC(=C(C#N)C21CCCCC2)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N20 compound treatment -0.0531 -0.0531 -7.19 -0.0507 -0.0499 -7.29 -10.2386 -1.0 1721930 TimTec1_003474 OC(c1nn(C2CC(=O)C3OCC2O3)c(=S)n1c4ccccc4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N21 compound treatment 0.0019 0.00188 0.25 0.0013 0.00212 0.31 0.3989 0.995 1317806 TimTec1_003475 O=c1cc(sc(=O)[nH]1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N22 compound treatment -0.0031 -0.00312 -0.42 -0.0047 -0.00388 -0.57 -0.6996 -0.9897 1416310 TimTec1_003476 CCOC(=O)CSc1nc2ccccc2n1C(=O)Nc3cccc(Cl)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N23 mock treatment 0.0019 0.00188 0.25 3.0E-4 0.00112 0.16 0.2956 0.9777 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 N24 positive control -0.0911 -0.0911 -12.33 -0.0916 -0.0908 -13.27 -18.1018 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O01 compound treatment -0.0101 -0.0101 -1.37 -0.0117 -0.0109 -1.59 -2.0931 -0.9971 1395834 TimTec1_003477 COc1ccc(CNC(=O)c2ccc(C)c(C)c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O02 compound treatment 0.0019 0.00188 0.25 3.0E-4 0.00112 0.16 0.2953 0.9775 1184377 TimTec1_003478 CCN(C(=O)C(C)Oc1ccccc1)c2ccccc2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O03 compound treatment -0.0041 -0.00412 -0.56 -0.0047 -0.00388 -0.57 -0.7954 -1.0 1539114 TimTec1_003479 O=C(NC(c1ccccc1)c2ccccc2)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O04 compound treatment 9.0E-4 8.75E-4 0.12 -7.0E-4 1.23E-4 0.02 0.0965 0.8054 3210819 TimTec1_003480 CC1CCCCN1C(=O)Cc2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O05 compound treatment -0.0011 -0.00113 -0.15 -0.0027 -0.00188 -0.27 -0.3025 -0.9625 3084942 TimTec1_003481 CC(=O)N(Cc1ccccc1)c2ccccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O06 compound treatment 9.0E-4 8.7E-4 0.12 -7.0E-4 1.23E-4 0.02 0.0961 0.8059 3210820 TimTec1_003482 CN(Cc1ccccc1)C(=O)CCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O07 compound treatment -1.0E-4 -1.25E-4 -0.02 -0.0057 -0.00488 -0.71 -0.5158 -0.7237 1675811 TimTec1_003483 O=C(CC(c1ccccc1)c2ccccc2)NCCN3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O08 compound treatment -0.0211 -0.0211 -2.86 -0.0206 -0.0198 -2.89 -4.0656 -1.0 1696603 TimTec1_003484 NS(=O)(=O)c1ccc(NC(=O)C(Sc2ccccc2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O09 compound treatment 0.0019 0.00188 0.25 -7.0E-4 1.23E-4 0.02 0.1923 0.7554 1437606 TimTec1_003485 CN(Cc1ccccc1)C(=O)c2ccc3OCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O10 compound treatment -0.0011 -0.00111 -0.15 -0.0037 -0.00288 -0.42 -0.4039 -0.9044 1671134 TimTec1_003486 COc1cc(SC)ccc1C(=O)N2CCc3ccccc3C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O11 compound treatment -1.0E-4 -1.25E-4 -0.02 -0.0047 -0.00388 -0.57 -0.4125 -0.7279 1515374 TimTec1_003487 COc1ccc(cc1)C(=O)Nc2ccc(C)cn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O12 compound treatment -1.0E-4 -1.25E-4 -0.02 -0.0027 -0.00188 -0.27 -0.2058 -0.7492 1496160 TimTec1_003488 COC(=O)C1CCN(CC1)C(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O13 compound treatment -1.0E-4 -1.25E-4 -0.02 -0.0047 -0.00388 -0.57 -0.4125 -0.7279 1544697 TimTec1_003489 CCCC(C)NC(=O)N1CCOCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O14 compound treatment 9.0E-4 8.75E-4 0.12 -0.0057 -0.00488 -0.71 -0.42 -0.5815 1536093 TimTec1_003490 COCC(C)NC(=O)c1cccc(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O15 compound treatment -0.0041 -0.00412 -0.56 -0.0067 -0.00588 -0.86 -1.002 -0.9783 1517922 TimTec1_003491 O=C(C(Sc1ccccc1)c2ccccc2)N(CC#N)CC#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O16 compound treatment -0.0011 -0.00113 -0.15 -0.0077 -0.00688 -1.0 -0.8191 -0.8058 3210821 TimTec1_003492 CCC(CC)NC(=O)Cc1ccc(Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O17 compound treatment -1.0E-4 -1.25E-4 -0.02 -0.0047 -0.00388 -0.57 -0.4125 -0.7279 1289736 TimTec1_003493 CCC(C(=O)NCC1CCCO1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O18 compound treatment -0.0011 -0.00112 -0.15 -0.0017 -8.77E-4 -0.13 -0.1982 -0.9963 1234784 TimTec1_003494 COC(=O)C1CCN(CC1)C(=O)C(C)Oc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O19 compound treatment -0.0011 -0.00112 -0.15 -0.0037 -0.00288 -0.42 -0.4049 -0.9057 1449934 TimTec1_003495 COc1cc(SC)ccc1C(=O)NC(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O20 compound treatment -0.0071 -0.0071 -0.96 -0.0127 -0.0119 -1.74 -1.9092 -0.9611 3210822 TimTec1_003496 C/C(=N\c1ccc(cc1)C(=O)O)/c2cc3c(=O)n(C)c4ccccc4c3oc2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O21 compound treatment -0.0011 -0.00112 -0.15 -7.0E-4 1.23E-4 0.02 -0.0949 -0.6191 1156038 TimTec1_003497 CCOc1ccc(NC(=O)C(C)Oc2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O22 compound treatment -0.0061 -0.00612 -0.83 -0.0067 -0.00588 -0.86 -1.1934 -0.9998 3085019 TimTec1_003498 OCc1coc(O)c(CN2CCc3ccccc3C2)c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O23 mock treatment -0.0061 -0.00612 -0.83 -7.0E-4 1.2E-4 0.02 -0.5739 -0.692 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 O24 positive control -0.0921 -0.0921 -12.47 -0.0917 -0.0909 -13.28 -18.2078 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P01 compound treatment -1.0E-4 -1.25E-4 -0.02 -0.0066 -0.00585 -0.85 -0.616 -0.7209 3210823 TimTec1_003499 COC[C@@H]1N=C(C)OC1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P02 compound treatment -0.014 -0.014 -1.9 -0.017 -0.0162 -2.37 -3.014 -0.994 1133107 TimTec1_003500 CCN(CC)CCc1c(C)c2ccc(O)cc2oc1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P03 compound treatment -0.0011 -0.00112 -0.15 -0.0087 -0.00788 -1.15 -0.9214 -0.7937 3085021 TimTec1_003501 Cc1ccc(NC(=O)c2ccn(n2)C(=O)Nc3cccc(Cl)c3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P04 compound treatment -0.0161 -0.0161 -2.18 -0.0179 -0.0171 -2.5 -3.308 -0.9977 3210824 TimTec1_003502 Cc1nnc(c2ccccc2)c(=O)n1/N=C/c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P05 compound treatment -0.0251 -0.0251 -3.4 -0.0206 -0.0198 -2.89 -4.4485 -0.9968 3210825 TimTec1_003503 OC(c1nnc(SCc2ccc(Br)cc2)n1c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P06 compound treatment -0.0171 -0.0171 -2.32 -0.0166 -0.0158 -2.31 -3.2694 -1.0 3085024 TimTec1_003504 CC1CCC(C)C(C1)NC(=O)c2ccc(I)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P07 compound treatment -0.0021 -0.00212 -0.29 -0.0057 -0.00488 -0.71 -0.7072 -0.9204 3210826 TimTec1_003505 CCN(C(=O)C)c1nnc(CSc2nc3ccccc3s2)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P08 compound treatment -0.0331 -0.0331 -4.48 -0.0337 -0.0329 -4.81 -6.5677 -0.9994 3085026 TimTec1_003506 Cc1nc2cc3ccccc3cc2c(=O)n1CCCNC4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P09 compound treatment 0.0019 0.00188 0.25 -0.0017 -8.77E-4 -0.13 0.0889 0.3128 1712637 TimTec1_003507 COCc1cc(C)nc2sc3c4nc5ccccc5n4nnc3c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P10 compound treatment -0.0011 -0.00112 -0.15 -0.0037 -0.00288 -0.42 -0.4049 -0.9057 1522827 TimTec1_003508 O=C(Cc1cccc2ccccc12)NN3C(=O)C4C5CC(C=C5)C4C3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P11 compound treatment -1.0E-4 -1.25E-4 -0.02 -0.0037 -0.00288 -0.42 -0.3091 -0.7349 1560331 TimTec1_003509 CC1(C)OC(=O)N(CC2CCCO2)C1(C)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P12 compound treatment 0.0089 0.0089 1.2 -0.0067 -0.0059 -0.86 0.2423 0.1636 1246647 TimTec1_003510 O=C(Nc1nc(cs1)c2ccccc2)Oc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P13 compound treatment 0.0029 0.00288 0.39 0.0024 0.00315 0.46 0.601 0.9965 1591772 TimTec1_003511 Cc1nn2c3CC(C)(C)CC(=O)c3cnc2c1c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P14 compound treatment -1.0E-4 -1.25E-4 -0.02 -0.0017 -8.77E-4 -0.13 -0.1025 -0.7934 3210827 TimTec1_003512 CCOC(=O)C1(O)CC(=NN1C(=O)c2cccc(Cl)c2)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P15 compound treatment -0.0061 -0.00612 -0.83 -0.0117 -0.0109 -1.59 -1.7121 -0.9538 1520262 TimTec1_003513 COC(=O)c1ccc(cc1)C2N(Cc3ccccc3)CCN2Cc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P16 compound treatment 0.0129 0.0129 1.75 0.0083 0.0091 1.33 2.1749 0.991 3085100 TimTec1_003514 OC1=C/C(=N\c2ccc(F)c(c2)C(F)(F)F)/c3ccccc3C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P17 compound treatment -0.014 -0.014 -1.9 -0.017 -0.0162 -2.37 -3.014 -0.994 1236032 TimTec1_003515 Fc1nc(F)c(F)c(SC(=S)N2CCOCC2)c1F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P18 compound treatment 0.0019 0.00188 0.25 -0.0047 -0.00388 -0.57 -0.221 -0.3561 1437494 TimTec1_003516 CCC(C)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P19 compound treatment -0.0031 -0.00312 -0.42 -0.0027 -0.00188 -0.27 -0.493 -0.978 1266457 TimTec1_003517 CC(=O)OC1CC(C)(C)N(OC(=O)c2ccc(cc2)n3cnnn3)C(C)(C)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P20 compound treatment -0.0161 -0.0161 -2.18 -0.0157 -0.0149 -2.18 -3.0807 -1.0 3085103 TimTec1_003518 NC(=N)SCc1nc(N)nc(n1)N2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P21 compound treatment -0.0011 -0.00112 -0.15 -0.0017 -8.77E-4 -0.13 -0.1982 -0.9963 3210828 TimTec1_003519 C(Sc1nnc(c2ccccc2)n1c3ccccc3)C4CCOCO4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P22 compound treatment 0.0039 0.00388 0.52 0.0013 0.00212 0.31 0.5903 0.9686 1431856 TimTec1_003520 CCC(C)(OC1CCCCO1)C#CCN2CCN(C)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P23 mock treatment -0.0031 -0.00312 -0.42 -0.0097 -0.00885 -1.29 -1.2131 -0.892 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2072 P24 positive control -0.0941 -0.0941 -12.74 -0.0916 -0.0908 -13.27 -18.3889 -0.9998 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A01 compound treatment 0.0046 0.00456 0.62 -0.0062 -0.00544 -0.79 -0.1249 -0.1241 3210829 TimTec1_003521 CCC(Sc1nncn1C)C(=O)Nc2ccc(OC(F)(F)F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A02 compound treatment 0.0096 0.00956 1.29 -0.0012 -4.36E-4 -0.06 0.8703 0.6715 1243143 TimTec1_003522 Cc1nc2ccccc2n1c3ccc(cc3)S(=O)(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A03 compound treatment 0.0436 0.0436 5.9 0.0675 0.0682 9.97 11.2235 0.9687 1268944 TimTec1_003523 CSc1nc2cc(Oc3ccc4ccccc4c3)c(Cl)cc2[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A04 compound treatment 0.006 0.006 0.81 -0.013 -0.0123 -1.79 -0.6927 -0.352 3085107 TimTec1_003524 O=C(Nc1ccc2ccccc2c1)/C(=C/c3ccco3)/c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A05 compound treatment -0.0064 -0.0064 -0.87 -0.0172 -0.0165 -2.41 -2.3136 -0.9048 3210949 TimTec1_003525 O=C1OC2(CCCC2)OC(=O)C1=Cc3ccc(OCc4ccccc4)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A06 compound treatment 0.0226 0.0226 3.06 0.0338 0.0345 5.05 5.7315 0.9713 3210950 TimTec1_003526 Clc1ccc(cc1)C(=O)/C=C/2\C(=O)Nc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A07 compound treatment 0.0046 0.0046 0.62 0.0038 0.00453 0.66 0.909 0.9995 1188087 TimTec1_003527 COc1cc2CCN3C(C(C)C(=O)C4=C3CSCC4=O)c2cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A08 compound treatment 0.0076 0.0076 1.03 0.0018 0.00253 0.37 0.9896 0.9047 3210951 TimTec1_003528 S=C(N1CCCC1)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A09 compound treatment 0.0106 0.0106 1.44 -2.0E-4 5.64E-4 0.08 1.0732 0.7465 1606147 TimTec1_003529 Cc1oc(c(CN2CCOCC2)c1C(=O)O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A10 compound treatment -0.0184 -0.0184 -2.49 -0.0212 -0.0205 -2.99 -3.8756 -0.9959 3085108 TimTec1_003530 Cc1ccc(C)c(c1)c2csc(N)c2C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A11 compound treatment 0.0076 0.00756 1.02 0.0078 0.00856 1.25 1.6087 0.995 1212994 TimTec1_003531 Cn1cnnc1SCC(=O)N2c3ccccc3Sc4ccc(Cl)cc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A12 compound treatment -0.0054 -0.0054 -0.73 -0.0022 -0.00147 -0.21 -0.6681 -0.8774 1431522 TimTec1_003532 CCOC(=O)c1oc2ccc(OC)cc2c1CN3CCN(C)CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A13 compound treatment 0.0116 0.0116 1.57 0.0118 0.0125 1.83 2.4056 0.9971 1733965 TimTec1_003533 CCC1(C)Oc2ccc(NC(=O)c3cc(F)c(F)cc3Cl)cc2O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A14 compound treatment 0.0096 0.00956 1.29 0.0018 0.00256 0.37 1.1803 0.8758 1590249 TimTec1_003534 CC1CCC2C(C)(CO)C(O)CCC2(C)C31CCC(C)(CO)O3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A15 compound treatment 0.0086 0.00856 1.16 0.0088 0.00956 1.4 1.8078 0.9957 1408570 TimTec1_003535 OCCCN1C(=O)c2ccccc2C1(O)Cc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A16 compound treatment 0.0086 0.00856 1.16 0.0068 0.00756 1.11 1.6011 0.9997 1133958 TimTec1_003536 O=C(COC(=O)CSc1nnc([nH]1)c2ccccc2)NC3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A17 compound treatment 0.0236 0.0236 3.2 0.0158 0.0165 2.42 3.9676 0.9905 3085112 TimTec1_003537 COC(=O)c1c(N)oc2c(c3cccc(c3)C(F)(F)F)c4c(C(=O)OC)c(N)oc4cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A18 compound treatment 0.0136 0.0136 1.84 0.0068 0.00753 1.1 2.0805 0.9698 1479296 TimTec1_003538 CCc1cccc2c(CCNC(=O)COc3ccc(F)cc3F)c(C)[nH]c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A19 compound treatment -0.0094 -0.0094 -1.27 -0.0122 -0.0115 -1.68 -2.0842 -0.9908 1638558 TimTec1_003539 COC(=O)c1cc(nc2ccccc12)N3CCNCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A20 compound treatment 0.0066 0.00656 0.89 -0.0012 -4.36E-4 -0.06 0.5832 0.6547 3085182 TimTec1_003540 Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCOC2(CC3CC4CC(C3)C2)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A21 compound treatment 0.0146 0.0146 1.98 0.0038 0.00453 0.66 1.8663 0.8952 1636785 TimTec1_003541 CC(C)C(=O)Nc1nc(OC(=O)N(c2ccccc2)c3ccccc3)c4nc[nH]c4n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A22 compound treatment 0.0086 0.00856 1.16 -0.0032 -0.00244 -0.36 0.568 0.4684 1508388 TimTec1_003542 O=C(OCc1ccc2nonc2c1)c3c4CCCCc4nc5ccccc35 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A23 mock treatment 0.0026 0.00256 0.35 -0.0062 -0.00544 -0.79 -0.3163 -0.365 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 A24 positive control -0.0904 -0.0904 -12.24 -0.109 -0.108 -15.82 -19.8389 -0.992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B01 compound treatment 0.0066 0.00656 0.89 -0.0022 -0.00144 -0.21 0.4798 0.5257 3085184 TimTec1_003543 CC12CCC(=O)N2c3ccccc3C(=O)N1c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B02 compound treatment 0.0056 0.0056 0.76 0.0018 0.00253 0.37 0.7981 0.9456 1731017 TimTec1_003544 CCCCc1c(C)nc2c(OC)cccc2c1SCCC(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B03 compound treatment -0.0304 -0.0304 -4.12 -0.0332 -0.0325 -4.74 -6.2641 -0.9975 1552863 TimTec1_003545 Fc1ccc(Sc2c(F)c(F)nc(N3CCNCC3)c2F)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B04 compound treatment 0.105 0.105 14.21 0.112 0.113 16.47 21.6986 0.9973 3210952 TimTec1_003546 COc1ccc2C(Nc3nc4ccc(OC(F)(F)F)cc4s3)OC(=O)c2c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B05 compound treatment 0.0296 0.0296 4.01 0.0278 0.0285 4.17 5.7817 0.9998 3085186 TimTec1_003547 Fc1ccc(cc1)N2C(=O)/C(=C/N3CCCCC3)/SC2=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B06 compound treatment 0.0066 0.00656 0.89 0.0078 0.00856 1.25 1.513 0.9859 3210953 TimTec1_003548 COC(=O)c1ccc(CSc2nnc3n(N)cnn23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B07 compound treatment -0.0404 -0.0404 -5.47 -0.0372 -0.0365 -5.33 -7.6346 -0.9999 3085188 TimTec1_003549 Cc1cc(nc(SCc2ccccc2)c1C#N)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B08 compound treatment -0.0594 -0.0594 -8.04 -0.0762 -0.0755 -11.03 -13.4827 -0.988 1390724 TimTec1_003550 COC(c1cccs1)c2c(C)[nH]c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B09 compound treatment 0.0086 0.00856 1.16 0.0028 0.00356 0.52 1.1879 0.9348 3210954 TimTec1_003551 Oc1ccccc1c2nc(O)c3c4CCCCc4sc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B10 compound treatment 0.0755 0.0755 10.22 0.0945 0.0952 13.91 17.0667 0.9885 3085190 TimTec1_003552 Cc1ccc(/C=C\2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B11 compound treatment 0.0116 0.0116 1.57 0.0018 0.00256 0.37 1.3756 0.8519 3210955 TimTec1_003553 Cc1sc2nc(nc(O)c2c1C)c3ccccc3O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B12 compound treatment 6.0E-4 5.62E-4 0.08 -0.0012 -4.36E-4 -0.06 0.0088 0.0887 1921968 TimTec1_003554 Cc1c(Cl)cccc1NC(=O)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B13 compound treatment 0.0066 0.00656 0.89 8.0E-4 0.00156 0.23 0.7898 0.861 1218019 TimTec1_003555 CC(NC(=O)C1CCCN1S(=O)(=O)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B14 compound treatment 0.0066 0.0066 0.89 0.0028 0.00353 0.52 0.9971 0.966 3085194 TimTec1_003556 CCOc1cc(/C=C\2/S\C(=N/C)\N(C)C2=O)ccc1OCC(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B15 compound treatment 0.0056 0.00556 0.75 0.0058 0.00656 0.96 1.2106 0.9928 1154943 TimTec1_003557 CC1C(=O)OC(c2ccc(Br)cc2)C(C)(C)C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B16 compound treatment -0.0014 -0.00144 -0.19 -0.0012 -4.36E-4 -0.06 -0.1826 -0.8919 3085196 TimTec1_003558 Cc1ccc(SCC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B17 compound treatment -0.0064 -0.00644 -0.87 -0.0112 -0.0105 -1.53 -1.6975 -0.9645 1526862 TimTec1_003559 Cc1cc(Cl)ccc1OCC(=O)Nc2sc3CCCc3c2C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B18 compound treatment 0.0056 0.00556 0.75 8.0E-4 0.00156 0.23 0.6941 0.882 1571119 TimTec1_003560 OC(=O)CCC(=O)Nc1ccccn1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B19 compound treatment 0.0056 0.00556 0.75 -0.0022 -0.00144 -0.21 0.3841 0.4914 1209861 TimTec1_003561 Cc1ccc(cc1)N(CC(O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B20 compound treatment 0.0056 0.0056 0.76 -0.0022 -0.00147 -0.21 0.3848 0.4883 1692625 TimTec1_003562 Cc1ccc(cc1)C(=O)Nc2ccc3OCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B21 compound treatment 6.0E-4 6.02E-4 0.08 -0.0022 -0.00147 -0.21 -0.0938 -0.4092 3085199 TimTec1_003563 CC(C)Cc1ccc(cc1)c2cc(O)[nH]n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B22 compound treatment 0.0156 0.0156 2.11 0.0108 0.0115 1.69 2.6852 0.9937 1410378 TimTec1_003564 OC(=O)c1ccc(O)c(SCN2CCCCC2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B23 mock treatment 6.0E-4 5.62E-4 0.08 -0.0032 -0.00244 -0.36 -0.1978 -0.5436 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 B24 positive control -0.0904 -0.0904 -12.24 -0.0972 -0.0965 -14.09 -18.6198 -0.9975 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C01 compound treatment -0.0024 -0.0024 -0.32 0.0028 0.00353 0.52 0.1356 0.2224 3085266 TimTec1_003565 FC(F)(F)Oc1ccc(NC(=O)COC(=O)/C=C\c2ccco2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C02 compound treatment -0.0344 -0.0344 -4.66 -0.0302 -0.0295 -4.31 -6.337 -0.9992 3085268 TimTec1_003566 C[C@H]1[C@@H]2CC(C)(C)CC[C@]2(CO)CCC1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C03 compound treatment -0.005 -0.005 -0.68 -0.01 -0.00927 -1.35 -1.4357 -0.9486 1199129 TimTec1_003567 CN1CCN(CC1)c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C04 compound treatment 0.0076 0.00756 1.02 0.0028 0.00356 0.52 1.0921 0.9508 3085270 TimTec1_003568 CC1=CC(c2ccc(F)cc2)C(CC1)(C(=O)O)C(=O)n3nc(C)cc3C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C05 compound treatment 0.0066 0.00656 0.89 0.0048 0.00556 0.81 1.203 0.999 3210956 TimTec1_003569 CC(=O)NC(N1CCCC1=O)(C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C06 compound treatment 0.0086 0.00856 1.16 0.0078 0.00856 1.25 1.7044 0.9993 1250474 TimTec1_003570 OC(=O)Cc1csc2nc(cn12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C07 compound treatment 0.0186 0.0186 2.52 0.0188 0.0195 2.85 3.7989 0.9981 1127712 TimTec1_003571 Nn1c(CSc2nc3ccccc3o2)nnc1CSc4nc5ccccc5o4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C08 compound treatment 0.0086 0.0086 1.16 0.0048 0.00553 0.81 1.3952 0.9841 3085273 TimTec1_003572 O/N=C/c1ccc(cc1)N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C09 compound treatment 0.0086 0.00856 1.16 0.0038 0.00456 0.67 1.2912 0.9655 3210957 TimTec1_003573 CC(C)C1C(=NN(C1=S)c2ccccc2)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C10 compound treatment 0.0106 0.0106 1.44 0.0098 0.0106 1.54 2.1064 0.9993 1006805 TimTec1_003574 NC(C(O)c1ccccc1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C11 compound treatment 0.0076 0.00756 1.02 0.0078 0.00856 1.25 1.6087 0.995 1375728 TimTec1_003575 COCc1cc(C)nc2sc(C(O)c3ccccc3)c(NC(=O)c4ccco4)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C12 compound treatment 0.0076 0.00756 1.02 0.0098 0.0106 1.54 1.8154 0.9801 1319536 TimTec1_003576 C=CCn1c(nn(CCC#N)c1=S)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C13 compound treatment 0.0136 0.0136 1.84 0.0118 0.0125 1.83 2.5971 1.0 1138165 TimTec1_003577 O=C(NC1CC1)c2n[nH]c(=O)c3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C14 compound treatment 0.0086 0.00856 1.16 0.0018 0.00256 0.37 1.0846 0.8903 1631186 TimTec1_003578 CSc1ncnc2n(CN3CCOCC3)cnc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C15 compound treatment 0.0016 0.0016 0.22 -0.0072 -0.00647 -0.94 -0.5146 -0.5309 3085277 TimTec1_003579 CCN(CC)c1nc(OC)nc(C#N)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C16 compound treatment 0.0176 0.0176 2.38 0.0158 0.0165 2.42 3.3932 1.0 1237261 TimTec1_003580 C(Nc1nc(NC2CCCCC2)nc(n1)N3CCOCC3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C17 compound treatment -0.0054 -0.00544 -0.74 -0.0082 -0.00744 -1.09 -1.2888 -0.982 1373918 TimTec1_003581 COc1ccc(cc1)C(=O)Nc2ccccc2C3(C)CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C18 compound treatment 0.0266 0.0266 3.6 0.0318 0.0325 4.75 5.9078 0.9906 1306307 TimTec1_003582 Cn1c(=S)n(CCSc2nc3ccccc3n2c4ccccc4)c5ccccc15 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C19 compound treatment 0.0056 0.00556 0.75 -0.0032 -0.00244 -0.36 0.2808 0.3371 3085281 TimTec1_003583 Cc1ccccc1n2c(n[nH]c2=S)c3ccc(Br)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C20 compound treatment 0.0196 0.0196 2.65 0.0118 0.0125 1.83 3.1714 0.9836 1451733 TimTec1_003584 CCOC(=O)c1ccc(CNS(=O)(=O)c2ccc(cc2)S(=O)(=O)N3CCOCC3)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C21 compound treatment 0.0076 0.0076 1.03 0.0068 0.00753 1.1 1.5061 0.9994 1387125 TimTec1_003585 COC(C)(OCCn1c2ccccc2c3ccccc13)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C22 compound treatment -0.0014 -0.00144 -0.19 -0.0012 -4.36E-4 -0.06 -0.1826 -0.8919 1631435 TimTec1_003586 CCOC(=O)c1ccc(CNC(=O)c2ccc(cc2)S(=O)(=O)c3ccccc3)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C23 mock treatment -4.0E-4 -4.38E-4 -0.06 -0.0042 -0.00344 -0.5 -0.3969 -0.7851 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 C24 positive control -0.0904 -0.0904 -12.24 -0.0962 -0.0955 -13.95 -18.5165 -0.9979 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D01 compound treatment 0.0036 0.00356 0.48 -0.0012 -4.36E-4 -0.06 0.296 0.6085 3211082 TimTec1_003587 COc1nc(Nc2ccccc2)nc(OCC(F)(F)F)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D02 compound treatment 0.0046 0.00456 0.62 -2.0E-4 5.64E-4 0.08 0.495 0.7944 3085284 TimTec1_003588 Cn1c(=O)[nH]c(=O)c2n(CCC/N=C\3/CCCCN3)cnc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D03 compound treatment 0.0056 0.00556 0.75 8.0E-4 0.00156 0.23 0.6941 0.882 1240788 TimTec1_003589 CCOc1cc(ccc1OC)C2N(CC3N2CCc4ccccc34)S(=O)(=O)c5ccc(C)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D04 compound treatment 0.0076 0.00756 1.02 -0.0012 -4.36E-4 -0.06 0.6789 0.6618 2108247 TimTec1_003590 CCOC(=O)[C@@H]1[C@@H]2NC(=O)N[C@@]1(C)Oc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D05 compound treatment 0.0196 0.0196 2.65 0.0158 0.0165 2.42 3.5847 0.9989 1269248 TimTec1_003591 CCN(CC)C(=S)Oc1ccc(cc1)C(=O)Nc2cccc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D06 compound treatment 0.0036 0.0036 0.49 0.0058 0.00653 0.95 1.0199 0.9514 3085357 TimTec1_003592 Cc1cc([nH]c(=O)c1C#N)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D07 compound treatment 0.0016 0.00156 0.21 0.0028 0.00356 0.52 0.5178 0.9212 1389688 TimTec1_003593 COc1cccc(c1)c2nnc(SCc3ccc(C#N)cc3Cl)n2CC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D08 compound treatment 0.0676 0.0676 9.15 0.0468 0.0475 6.95 11.3823 0.9907 3085358 TimTec1_003594 CCOC(=O)C1=CN(C=C(C1c2ccccc2F)C(=O)OCC)c3ccc(C)c(C)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D09 compound treatment 0.0096 0.0096 1.3 0.0368 0.0375 5.48 4.7971 0.8511 1652064 TimTec1_003595 Fc1ccccc1CSc2nnc3c4ccccc4n(CC=C)c3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D10 compound treatment 0.0056 0.00556 0.75 0.0078 0.00856 1.25 1.4173 0.9705 3211083 TimTec1_003596 COc1ccc(/C=C/2\S/C(=N/c3ccc(cc3)N4CCOCC4)/N(C)C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D11 compound treatment 0.0915 0.0915 12.39 0.0765 0.0772 11.28 16.7386 0.9989 1144490 TimTec1_003597 COc1ccc(cc1)c2cc(nc(SCC(=O)N3CCCCC3)c2C#N)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D12 compound treatment 0.0106 0.0106 1.44 0.0108 0.0115 1.69 2.2066 0.9968 1614237 TimTec1_003598 CCc1ccc(NC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D13 compound treatment -0.0014 -0.00144 -0.19 8.0E-4 0.00156 0.23 0.024 0.0799 1504270 TimTec1_003599 Clc1ccccc1COc2ccc(cc2)N3CC(CC3=O)C(=O)N4CCOCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D14 compound treatment -0.016 -0.016 -2.17 -0.017 -0.0163 -2.38 -3.2119 -0.9989 3085361 TimTec1_003600 Cc1cc(ccc1/C=N/n2cnnc2)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D15 compound treatment -0.0144 -0.0144 -1.95 -0.0042 -0.00347 -0.51 -1.7363 -0.8622 1542891 TimTec1_003601 CN(c1ccc(Cl)cc1)S(=O)(=O)c2cccc(c2)C(=O)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D16 compound treatment -0.004 -0.004 -0.54 -0.006 -0.00527 -0.77 -0.9267 -0.9852 3085364 TimTec1_003602 Cc1ccc(/C=N\n2nnnc2N)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D17 compound treatment 0.0066 0.00656 0.89 0.0068 0.00756 1.11 1.4097 0.9941 1515864 TimTec1_003603 COC(=O)N1CCC(=O)Nc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D18 compound treatment 6.0E-4 5.62E-4 0.08 0.0038 0.00456 0.67 0.5254 0.7827 3211084 TimTec1_003604 COc1ccccc1N/C(=N\O)/C(=N/O)/Nc2ccccc2OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D19 compound treatment -4.0E-4 -3.98E-4 -0.05 8.0E-4 0.00153 0.22 0.1204 0.5224 1479338 TimTec1_003605 CC1=CCC(C(C1)C(=O)Nc2ccc(cc2)c3nc4ccc(C)cc4s3)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D20 compound treatment -0.095 -0.095 -12.86 -0.094 -0.0933 -13.63 -18.7295 -0.9996 1527622 TimTec1_003606 CN(C)Cc1c(O)ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D21 compound treatment 0.0026 0.0026 0.35 0.0058 0.00653 0.95 0.9242 0.9082 3211085 TimTec1_003607 Fc1ccc(cc1)C(=O)/C=C\2/NCC3N(CCc4ccccc34)C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D22 compound treatment 0.0036 0.00356 0.48 -2.0E-4 5.64E-4 0.08 0.3993 0.8161 1154370 TimTec1_003608 Cc1ccccc1NC(=O)C2CC(O)CN2C(=O)OCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D23 mock treatment 0.0026 0.00256 0.35 -0.0032 -0.00244 -0.36 -0.0064 -0.0128 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 D24 positive control -0.0914 -0.0914 -12.37 -0.0972 -0.0965 -14.09 -18.7155 -0.9979 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E01 compound treatment 0.0036 0.00356 0.48 -0.0052 -0.00444 -0.65 -0.1173 -0.1452 1604889 TimTec1_003609 Cc1ccc(cc1C(=O)N2CCCCCC2)S(=O)(=O)NCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E02 compound treatment 0.0236 0.0236 3.2 0.0308 0.0315 4.61 5.5173 0.984 1585521 TimTec1_003610 CCn1cc(C(=O)O)c(=O)c2cc(F)c(NN3C(SCC3=O)c4ccccc4Cl)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E03 compound treatment -0.0024 -0.00244 -0.33 0.0238 0.0245 3.58 2.3014 0.6393 3085369 TimTec1_003611 CC(N1C(=CC(C)(C)NC1=S)C)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E04 compound treatment -4.0E-4 -3.98E-4 -0.05 -0.0022 -0.00147 -0.21 -0.1895 -0.8582 2114263 TimTec1_003612 COc1cc2CCN(C)c3cc4cc(OC)c(OC)cc4c(c1OC)c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E05 compound treatment -0.0224 -0.0224 -3.03 -0.0262 -0.0255 -3.72 -4.775 -0.9948 3085371 TimTec1_003613 CC1CCc2ccccc2N1C(=N)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E06 compound treatment 0.0046 0.0046 0.62 0.0018 0.00253 0.37 0.7024 0.9691 3211086 TimTec1_003614 Cc1c(/C=N/c2ccc(cc2)N3CCOCC3)c4ccccc4n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E07 compound treatment 0.0026 0.0026 0.35 0.0048 0.00553 0.81 0.8209 0.9307 3211087 TimTec1_003615 COc1ccc(cc1OC)C2=Nn3cnnc3SC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E08 compound treatment -0.0054 -0.0054 -0.73 -0.0032 -0.00247 -0.36 -0.7715 -0.9469 3085373 TimTec1_003616 NS(=O)(=O)c1ccc(cc1)n2cccc2/C=N/n3cnnc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E09 compound treatment 0.0186 0.0186 2.52 0.0168 0.0175 2.56 3.5923 1.0 3211088 TimTec1_003617 Cc1nn2C(=O)NC(Nc2c1c3ccccc3)(C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E10 compound treatment 0.0056 0.00556 0.75 0.0078 0.00856 1.25 1.4173 0.9705 1518082 TimTec1_003618 CN(Cn1c(=O)oc2ccccc12)C3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E11 compound treatment 0.007 0.007 0.95 0.007 0.00773 1.13 1.4694 0.9962 1594658 TimTec1_003619 COc1ccc(CCn2c3CCCc3c(=S)[nH]c2=O)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E12 compound treatment 0.0426 0.0426 5.77 0.0468 0.0475 6.95 8.9892 0.9957 3211089 TimTec1_003620 CCOC(=O)c1c(C)sc2c(C)c(C)[nH]c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E13 compound treatment 0.0046 0.00456 0.62 0.0108 0.0115 1.69 1.6284 0.9072 3084338 TimTec1_003621 COCc1cc(C)nc2sc3c(O)nc(nc3c12)c4ccccc4O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E14 compound treatment -0.0174 -0.0174 -2.36 -0.0162 -0.0155 -2.26 -3.2633 -0.9998 1260196 TimTec1_003622 OC(COc1ccccc1)CSc2nc3ccccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E15 compound treatment 0.0016 0.00156 0.21 0.0058 0.00656 0.96 0.8277 0.8428 1328330 TimTec1_003623 CCOC(=O)CC(Nc1nc(nc(n1)N2CCOCC2)N3CCOCC3)c4ccc(C)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E16 compound treatment -0.0014 -0.00144 -0.19 0.0018 0.00256 0.37 0.1273 0.3015 3084342 TimTec1_003624 CC(=O)OCN1CCN(COC(=O)C)C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E17 compound treatment 0.0066 0.00656 0.89 0.0058 0.00656 0.96 1.3064 0.9993 1565142 TimTec1_003625 CN(C)S(=O)(=O)c1cc(C(=O)NCC2CCCO2)c(Cl)cc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E18 compound treatment 0.0026 0.00256 0.35 0.0078 0.00856 1.25 1.1301 0.8703 1165026 TimTec1_003626 OC(=O)Cc1c([nH]c2ccccc12)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E19 compound treatment 0.0036 0.0036 0.49 0.0128 0.0135 1.98 1.7431 0.8558 3211090 TimTec1_003627 CC(C)C(N1C(=O)c2ccccc2C1=O)C(=O)OC3CSCC3NC(=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E20 compound treatment 0.0346 0.0346 4.68 0.0258 0.0265 3.88 6.0537 0.9956 1227495 TimTec1_003628 Fc1ccc(Oc2cc(C#N)c(C#N)cc2n3nnc4ccccc34)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E21 compound treatment -0.0054 -0.0054 -0.73 -0.0042 -0.00347 -0.51 -0.8748 -0.984 1507098 TimTec1_003629 COc1ccccc1NC(=O)NC(C)(C)c2cccc(c2)C(=C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E22 compound treatment 0.0645 0.0645 8.73 0.0645 0.0652 9.53 12.9142 0.999 3084346 TimTec1_003630 CC1(C)Cc2ccccc2C(=N1)CSc3nc(cc(n3)C(F)(F)F)c4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E23 mock treatment -0.0014 -0.00144 -0.19 -2.0E-4 5.67E-4 0.08 -0.079 -0.3736 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 E24 positive control -0.0914 -0.0914 -12.37 -0.0962 -0.0955 -13.95 -18.6122 -0.9982 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F01 compound treatment 0.0046 0.00456 0.62 -2.0E-4 5.64E-4 0.08 0.495 0.7944 1683155 TimTec1_003631 Cc1cc(C(=O)N2CCCC2C(=O)O)c(C)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F02 compound treatment -0.0124 -0.0124 -1.68 -0.0072 -0.00647 -0.94 -1.8548 -0.963 1413129 TimTec1_003632 Brc1ccccc1OCc2ccc(cc2)C(=O)Nc3cccnc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F03 compound treatment 0.0036 0.00356 0.48 -0.0012 -4.36E-4 -0.06 0.296 0.6085 3084349 TimTec1_003633 CC1CC(n2ncnc2N1C(=O)CSc3nc4ccccc4o3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F04 compound treatment 0.0066 0.00656 0.89 -0.0012 -4.36E-4 -0.06 0.5832 0.6547 1033523 TimTec1_003634 Nc1ncnc2n(CCO)cnc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F05 compound treatment 0.0186 0.0186 2.52 0.0108 0.0115 1.69 2.9724 0.9809 3209122 TimTec1_003635 O/N=C/1\CCCCc2c1[nH]c3ccc(cc23)C4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F06 compound treatment -0.0214 -0.0214 -2.9 -0.0242 -0.0235 -3.43 -4.4727 -0.9965 1204260 TimTec1_003636 CC1(CC2(C)CC3(CN)C1)CC(CCN)(C2)C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F07 compound treatment 0.0036 0.00356 0.48 8.0E-4 0.00156 0.23 0.5026 0.9418 3209123 TimTec1_003637 COc1ccc(cc1)c2cs/c(=N\c3cc(ccc3C)C(=O)O)/o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F08 compound treatment 0.0046 0.00456 0.62 0.0038 0.00456 0.67 0.9083 0.9993 3084352 TimTec1_003638 Clc1ccc(SCCC(=O)NCc2ccncc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F09 compound treatment 0.0026 0.00256 0.35 -0.0012 -4.36E-4 -0.06 0.2003 0.5678 1270422 TimTec1_003639 CN(C)CCC(C)(O)Cc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F10 compound treatment 0.0096 0.00956 1.29 0.0118 0.0125 1.83 2.2103 0.9856 3084354 TimTec1_003640 CCOC(=O)CN1C(=O)S/C(=C\c2ccc(o2)c3ccc(Cl)cc3Cl)/C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F11 compound treatment -4.0E-4 -4.38E-4 -0.06 -2.0E-4 5.34E-4 0.08 0.0133 0.1356 1341261 TimTec1_003641 COc1ccc(cc1)N2CCN(CC2)C(=O)c3ccc(C#CC4(O)CCCCC4)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F12 compound treatment 0.0116 0.0116 1.57 0.0148 0.0155 2.27 2.7156 0.9838 1151583 TimTec1_003642 O=C(N1CCN(CC1)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F13 compound treatment 0.0036 0.00356 0.48 0.0038 0.00456 0.67 0.8126 0.9873 3084357 TimTec1_003643 CC1(CC(=O)Nc2ccccc2)NN=C(S1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F14 compound treatment -0.0014 -0.0014 -0.19 -0.0012 -4.66E-4 -0.07 -0.1819 -0.9047 3209124 TimTec1_003644 Brc1cc(/C=C(/C#N)\c2ccccc2)oc1Br 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F15 compound treatment 0.0266 0.0266 3.6 0.0178 0.0185 2.71 4.4614 0.9901 3084359 TimTec1_003645 Oc1cc(nc(SCCOc2ccccc2F)n1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F16 compound treatment -0.0054 -0.00544 -0.74 -0.0052 -0.00444 -0.65 -0.9788 -0.998 1917462 TimTec1_003646 Nc1cc(N)nc(SCc2ccccc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F17 compound treatment 0.03 0.03 4.06 0.052 0.0527 7.71 8.3203 0.9553 3084427 TimTec1_003647 C/C(=C/1\C(CC(=CC1=O)c2ccc(C)o2)c3ccccc3)/O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F18 compound treatment 0.0416 0.0416 5.63 0.0398 0.0405 5.92 8.1702 0.9997 1100509 TimTec1_003648 CCOC(=O)CSc1sc(C(=O)OCC)c(N)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F19 compound treatment 0.0166 0.0166 2.25 0.0218 0.0225 3.29 3.9174 0.9827 1681303 TimTec1_003649 CCC(=O)Oc1cc2c(C)cc(=O)oc2cc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F20 compound treatment 0.0266 0.0266 3.6 0.0288 0.0295 4.32 5.5979 0.996 1277376 TimTec1_003650 Brc1ccccc1OCC(=O)Nc2ccc(cc2)C(=O)OC3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F21 compound treatment 0.0176 0.0176 2.38 0.0168 0.0175 2.56 3.4965 0.9993 1591398 TimTec1_003651 O=c1[nH]c2ccccc2c(=O)n1CCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F22 compound treatment 0.0036 0.00356 0.48 8.0E-4 0.00156 0.23 0.5026 0.9418 3209125 TimTec1_003652 COC(=O)Cn1nnc(c2nnn(COC(=O)C)c2c3ccccc3)c1c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F23 mock treatment -0.0024 -0.00244 -0.33 0.0018 0.00256 0.37 0.0316 0.0632 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 F24 positive control -0.0904 -0.0904 -12.24 -0.0952 -0.0945 -13.8 -18.4132 -0.9982 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G01 compound treatment 0.0016 0.00156 0.21 0.0028 0.00356 0.52 0.5178 0.9212 1145213 TimTec1_003653 O=C(N1CC(=O)N(OCc2ccccc2)C1c3cccs3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G02 compound treatment -4.0E-4 -3.98E-4 -0.05 -0.0042 -0.00347 -0.51 -0.3961 -0.7779 3209126 TimTec1_003654 CCN(CC)c1ccc(O)c(/C=N/N2C(=O)/C(=C/c3ccco3)/N=C2c4ccccc4)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G03 compound treatment 0.0026 0.00256 0.35 -0.0042 -0.00344 -0.5 -0.1097 -0.1798 1490785 TimTec1_003655 CC1(C)CC(CC(C)(C)N1O)NC(=O)c2ccncc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G04 compound treatment -0.0234 -0.0234 -3.17 -0.0262 -0.0255 -3.72 -4.8708 -0.9968 3209127 TimTec1_003656 CN(C)Cc1c(N)cc2ccccc2c1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G05 compound treatment 0.0026 0.00256 0.35 -0.0032 -0.00244 -0.36 -0.0064 -0.0128 3084709 TimTec1_003657 FC(F)(F)C1(NC(=O)N2C(=CSC2=N1)C3CC3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G06 compound treatment 0.0436 0.0436 5.9 0.0348 0.0355 5.19 7.8451 0.998 3209128 TimTec1_003658 O=C1NC(=O)/C(=C\Nc2sc3CCCCc3c2C#N)/C(=O)N1Cc4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G07 compound treatment 0.0056 0.00556 0.75 8.0E-4 0.00156 0.23 0.6941 0.882 3084710 TimTec1_003659 CSC1=NC(C)(C)CC21C=CC(=O)C(=C2)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G08 compound treatment -0.0224 -0.0224 -3.03 -0.0282 -0.0275 -4.01 -4.9817 -0.9904 3209129 TimTec1_003660 CN(C)c1ccc(/N=C\2/C(=C(C#N)C(=O)N(CCO)C2=O)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G09 compound treatment 0.0056 0.00556 0.75 0.0028 0.00356 0.52 0.9007 0.9838 1338522 TimTec1_003661 N#CCCn1c(nc2ccccc12)c3cncs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G10 compound treatment 0.0046 0.00456 0.62 0.0018 0.00256 0.37 0.7017 0.9713 1169940 TimTec1_003662 O=S(=O)(Nc1ccncc1)c2ccc3ccccc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G11 compound treatment -0.0764 -0.0764 -10.34 -0.0792 -0.0785 -11.46 -15.42 -0.9987 1221383 TimTec1_003663 O=C1CC(C2COC1O2)n3c(=O)oc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G12 compound treatment 0.0066 0.00656 0.89 0.0058 0.00656 0.96 1.3064 0.9993 1480783 TimTec1_003664 COc1ccccc1OCC(=O)NC2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G13 compound treatment 0.0046 0.00456 0.62 0.0098 0.0106 1.54 1.5282 0.9192 1147932 TimTec1_003665 Cc1ccc(cc1)c2cc3cc(C)c(C#N)c(N4CCCCCC4)n3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G14 compound treatment -0.0434 -0.0434 -5.88 -0.0362 -0.0355 -5.18 -7.8184 -0.998 2105438 TimTec1_003666 CC1CC(=O)N(N(C)C)C(C#N)(C#N)C1(C#N)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G15 compound treatment 0.007 0.007 0.95 0.011 0.0117 1.71 1.8826 0.961 3084711 TimTec1_003667 CC(NC1=C(C(=O)/C=C/c2ccccc2)C(=O)CC(C)(C)C1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G16 compound treatment -0.0084 -0.00844 -1.14 -0.0062 -0.00544 -0.79 -1.3693 -0.9842 1284183 TimTec1_003668 CCOC(=O)N1CCN(CC1)C(=O)c2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G17 compound treatment 0.0056 0.00556 0.75 0.0058 0.00656 0.96 1.2106 0.9928 3209130 TimTec1_003669 Nc1nc(CSc2nnc(c3cccnc3)n2CC=C)nc(n1)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G18 compound treatment -0.0054 -0.0054 -0.73 -0.0072 -0.00647 -0.94 -1.1847 -0.9919 1317072 TimTec1_003670 Cn1c(=S)n(CCSc2nc3ccccc3[nH]2)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G19 compound treatment 0.0455 0.0455 6.16 0.0735 0.0742 10.85 12.0253 0.9641 3209131 TimTec1_003671 O=C1Nc2ccccc2Oc3cc(Sc4ccccc4)ccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G20 compound treatment 0.0056 0.00556 0.75 0.0048 0.00553 0.81 1.1042 0.9994 3084712 TimTec1_003672 CCn1c(C)nnc1SCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G21 compound treatment 0.0036 0.00356 0.48 0.0058 0.00656 0.96 1.0192 0.9494 1214067 TimTec1_003673 COc1ccc(cc1)C2CC(O)CC(c3ccc(OC)cc3)C24C(=O)NC(=O)NC4=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G22 compound treatment 0.0076 0.00756 1.02 0.0058 0.00656 0.96 1.4021 0.9995 3084713 TimTec1_003674 CC1(C)Cc2ccccc2C(=N1)CSc3nc(c4CCCCc4n3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G23 mock treatment 6.0E-4 5.65E-4 0.08 0.0028 0.00356 0.52 0.4224 0.8024 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 G24 positive control -0.0944 -0.0944 -12.78 -0.0922 -0.0915 -13.36 -18.4861 -0.9997 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H01 compound treatment 0.0066 0.00656 0.89 -2.0E-4 5.64E-4 0.08 0.6865 0.7694 1713697 TimTec1_003675 Cc1oc(cc1C(=O)N2CCCC2C(=O)O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H02 compound treatment 0.0256 0.0256 3.47 0.0068 0.00753 1.1 3.2292 0.888 3209132 TimTec1_003676 COc1ccc(cc1OC)c2cc(nc(SC3CC(O)C4OCC3O4)n2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H03 compound treatment -4.0E-4 -3.98E-4 -0.05 -0.0042 -0.00347 -0.51 -0.3961 -0.7779 3084714 TimTec1_003677 CCN1C(=O)/C(=C\c2ccc(cc2Cl)N(C)C)/OC1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H04 compound treatment 0.0036 0.00356 0.48 -0.0012 -4.36E-4 -0.06 0.296 0.6085 1418481 TimTec1_003678 CC(C)C1NC(=O)N(C1=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H05 compound treatment 0.0046 0.00456 0.62 -0.0022 -0.00144 -0.21 0.2884 0.4421 3209133 TimTec1_003679 COC(=O)c1ccn(n1)C(=O)c2ccnn2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H06 compound treatment 0.0036 0.00356 0.48 -0.0012 -4.36E-4 -0.06 0.296 0.6085 1349643 TimTec1_003680 CCCNS(=O)(=O)c1nc2nc(C)cc(C)n2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H07 compound treatment 0.0026 0.00256 0.35 -0.0022 -0.00144 -0.21 0.0969 0.2391 3209134 TimTec1_003681 Cc1cc(=O)oc2c3/C(=C/c4ccccc4)/C(=O)Oc3ccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H08 compound treatment 0.0036 0.00356 0.48 -0.0022 -0.00144 -0.21 0.1927 0.3663 3209135 TimTec1_003682 CSc1cccc(NC(=O)c2ccc(CN3CCOCC3)cc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H09 compound treatment 6.0E-4 6.02E-4 0.08 0.0168 0.0175 2.56 1.8692 0.7292 1565759 TimTec1_003683 COc1ccccc1CNc2ccc3n(cnc3c2)c4ccccc4OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H10 compound treatment 0.0116 0.0116 1.57 0.0178 0.0185 2.71 3.0255 0.9664 3209136 TimTec1_003684 O=C1NC(=O)/C(=C/c2cn(Cc3ccccc3C#N)c4ccccc24)/N1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H11 compound treatment -0.0024 -0.0024 -0.32 -0.0072 -0.00647 -0.94 -0.8975 -0.8985 1298968 TimTec1_003685 CCOc1ccccc1C2C(C#N)C(=O)NC(=C2C#N)SCC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H12 compound treatment 0.0036 0.00356 0.48 0.0018 0.00256 0.37 0.6059 0.9922 1242991 TimTec1_003686 O=C(N1CCCC1)c2ccccc2NS(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H13 compound treatment -4.0E-4 -4.38E-4 -0.06 0.0098 0.0106 1.54 1.0496 0.6795 1005358 TimTec1_003687 O=C(CC(C#N)c1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H14 compound treatment 0.0076 0.0076 1.03 0.0388 0.0395 5.78 4.8122 0.8202 3209137 TimTec1_003688 COC(=O)c1c(NC(=O)/C=C/c2ccccc2)sc3CCCCc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H15 compound treatment 0.0166 0.0166 2.25 0.0178 0.0185 2.71 3.5041 0.9957 1564252 TimTec1_003689 CCc1ccc(cc1)N2C(=O)c3ccccc3NC2(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H16 compound treatment 0.0036 0.00356 0.48 0.0088 0.00956 1.4 1.3291 0.8991 1096919 TimTec1_003690 CN1C(=O)C(O)(CC(=O)c2ccccc2)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H17 compound treatment -0.0044 -0.00444 -0.6 0.0018 0.00256 0.37 -0.1599 -0.2258 1339640 TimTec1_003691 Cc1cccc(C)c1NC(=O)C2(CCCCC2)N(Cc3ccco3)C(=O)Cc4nc(N)n[nH]4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H18 compound treatment -4.0E-4 -3.98E-4 -0.05 0.0018 0.00253 0.37 0.2238 0.598 3084715 TimTec1_003692 Cc1ccc(cc1)C(=O)N/C(=C\c2cn(nc2c3ccccc3)c4ccccc4)/C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H19 compound treatment -0.0014 -0.00144 -0.19 -0.0032 -0.00244 -0.36 -0.3893 -0.9597 1493856 TimTec1_003693 Oc1cc(n[nH]1)C2(CC3CC4CC(C3)C2)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H20 compound treatment -0.0244 -0.0244 -3.3 -0.0162 -0.0155 -2.26 -3.9333 -0.9829 3084716 TimTec1_003694 Cc1ccc(CSc2ncnn2Cc3ccc(C)cc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H21 compound treatment 0.0146 0.0146 1.98 0.0148 0.0155 2.27 3.0027 0.9976 1254494 TimTec1_003695 COc1ccc(cc1)c2csc(n2)N3CCCC3C(=O)OCc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H22 compound treatment 0.0136 0.0136 1.84 0.0158 0.0165 2.42 3.0103 0.991 1446415 TimTec1_003696 COc1ccc(Cn2cc(nn2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H23 mock treatment 0.0026 0.00256 0.35 0.0018 0.00256 0.37 0.5102 0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 H24 positive control -0.0924 -0.0924 -12.51 -0.0882 -0.0875 -12.78 -17.8814 -0.9999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I01 compound treatment 0.0146 0.0146 1.98 0.0198 0.0205 3.0 3.5193 0.9795 1413623 TimTec1_003697 COC(=O)COc1ccc(CSc2nc3ccccc3c(=O)n2C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I02 compound treatment 0.0046 0.00456 0.62 -2.0E-4 5.67E-4 0.08 0.4953 0.7949 1057656 TimTec1_003698 Nc1ncnc2n(cnc12)C3OC(CO)C=C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I03 compound treatment 0.0116 0.0116 1.57 0.0108 0.0115 1.69 2.3023 0.9994 3084720 TimTec1_003699 Cc1ccc(Nc2nc(C)cc(C)n2)c(Br)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I04 compound treatment -0.0394 -0.0394 -5.33 -0.0442 -0.0435 -6.35 -8.2621 -0.9962 3209257 TimTec1_003700 Nc1cc(c2ccccc2)c3ccccc3n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I05 compound treatment 0.0066 0.0066 0.89 -0.0112 -0.0105 -1.53 -0.4493 -0.2537 1406532 TimTec1_003701 Fc1ccccc1n2nnnc2SCC(=O)N3c4ccccc4Sc5ccc(Cl)cc35 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I06 compound treatment 0.0246 0.0246 3.33 0.0338 0.0345 5.05 5.923 0.9797 3084723 TimTec1_003702 CN1C(=O)C(=CNCc2ccc3OCOc3c2)C(=O)N(C)C1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I07 compound treatment 0.0425 0.0425 5.75 0.0278 0.0285 4.17 7.0166 0.9875 3209258 TimTec1_003703 COc1ccc(/C=c\2/[nH]\c(=C\C(=O)c3ccccc3)\c(=O)[nH]c2=O)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I08 compound treatment 0.0076 0.0076 1.03 0.0098 0.0105 1.54 1.8161 0.9808 1466355 TimTec1_003704 COc1ccc(Cl)cc1C(=O)Nc2ccc(NC(=O)c3ccco3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I09 compound treatment 0.0036 0.00356 0.48 0.0078 0.00856 1.25 1.2258 0.9141 3209259 TimTec1_003705 OC(=O)C1CSC(N1C(=O)c2ccccc2F)c3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I10 compound treatment 0.0076 0.00756 1.02 0.0078 0.00856 1.25 1.6087 0.995 1721830 TimTec1_003706 COC(=O)CC1=C(C)C(=O)CC2C(C)(C)CCC[C@@]21C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I11 compound treatment 0.0046 0.00456 0.62 0.0038 0.00456 0.67 0.9083 0.9993 3209260 TimTec1_003707 FC(F)(F)c1nnc(NC(=O)CN2C(=O)C3C4CC(C=C4)C3C2=O)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I12 compound treatment 0.0046 0.00456 0.62 0.0028 0.00356 0.52 0.805 0.9964 3084757 TimTec1_003708 CN(C)C(=O)Cn1c(=O)oc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I13 compound treatment 0.0026 0.00256 0.35 0.0078 0.00856 1.25 1.1301 0.8703 3084758 TimTec1_003709 O=C(CSc1nc2ccccc2o1)NCCOC3(CC4CC5CC(C4)C3)C5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I14 compound treatment 0.0056 0.00556 0.75 0.0088 0.00956 1.4 1.5206 0.9579 1684184 TimTec1_003710 COc1ccc(cc1OC)C(O)c2nccn2Cc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I15 compound treatment 0.0465 0.0465 6.3 0.106 0.107 15.6 15.4788 0.9204 3209261 TimTec1_003711 CCCc1c(C#N)c(N)nc(SCCCN2CCN(CC2)c3cccc(Cl)c3)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I16 compound treatment -0.0284 -0.0284 -3.84 -0.0252 -0.0245 -3.57 -5.2461 -0.9993 3084761 TimTec1_003712 NC(=S)N1N=C(CC1c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I17 compound treatment -0.0204 -0.0204 -2.76 0.0078 0.00853 1.25 -1.0709 -0.3534 3209262 TimTec1_003713 O=C(Nc1ccccc1)/N=c\2/[nH]c(=O)c3ccccc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I18 compound treatment 0.0046 0.00456 0.62 0.0118 0.0125 1.83 1.7317 0.896 1743320 TimTec1_003714 CC1CC(NCc2ccccc2)N(N1c3ccccc3)C(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I19 compound treatment 0.0076 0.0076 1.03 0.0088 0.00956 1.4 1.7159 0.9887 3209263 TimTec1_003715 NC(=O)CC1=NC(=O)CS1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I20 compound treatment -0.0014 -0.0014 -0.19 0.0018 0.00253 0.37 0.128 0.3079 1279387 TimTec1_003716 CC(=O)Nc1cccc(c1O)c2cc(=O)c3ccccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I21 compound treatment -0.0164 -0.0164 -2.22 -0.0132 -0.0125 -1.82 -2.8576 -0.9952 3084764 TimTec1_003717 CC1(C)COC(=N1)/C=C(\N)/c2ccc(Br)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I22 compound treatment 0.0306 0.0306 4.14 0.0248 0.0255 3.73 5.5675 0.9986 1589286 TimTec1_003718 Clc1ccc(cc1)S(=O)(=O)c2cccc(c2)S(=O)(=O)N3CCC(=O)C4CCCCC43 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I23 mock treatment 6.0E-4 5.62E-4 0.08 0.0058 0.00656 0.96 0.732 0.7608 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 I24 positive control -0.0904 -0.0904 -12.24 -0.0892 -0.0885 -12.93 -17.7933 -0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J01 compound treatment 0.0056 0.00556 0.75 -2.0E-4 5.64E-4 0.08 0.5907 0.7799 1383518 TimTec1_003719 Cc1nc(Oc2ccc(Cl)cc2)c(C(=O)O)c(C)c1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J02 compound treatment 0.0036 0.00356 0.48 -0.0082 -0.00744 -1.09 -0.4272 -0.3594 1251766 TimTec1_003720 COc1ccc(OC)c(Nc2nc(cs2)c3c(C)nc4sccn34)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J03 compound treatment 0.0066 0.00656 0.89 8.0E-4 0.00156 0.23 0.7898 0.861 3084768 TimTec1_003721 CCN/1C(=O)CS\C1=N/N2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J04 compound treatment 0.0076 0.00756 1.02 0.0018 0.00256 0.37 0.9888 0.907 3209264 TimTec1_003722 CC(C)CC1NC(=O)N(C1=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J05 compound treatment 0.0246 0.0246 3.33 0.0118 0.0125 1.83 3.65 0.9603 3084770 TimTec1_003723 FC(F)(F)C(=O)Nc1ccc2nn(nc2c1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J06 compound treatment 0.0076 0.0076 1.03 -0.0022 -0.00144 -0.21 0.5794 0.5516 3209265 TimTec1_003724 Oc1ccccc1N2CCCC2=N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J07 compound treatment -0.0234 -0.0234 -3.17 -0.0242 -0.0235 -3.43 -4.6641 -0.9992 3084773 TimTec1_003725 Nc1cc(ccc1Sc2nc3ccccc3s2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J08 compound treatment 0.0056 0.00556 0.75 0.0018 0.00256 0.37 0.7974 0.9481 3209266 TimTec1_003726 O=C(CCSc1ccccc1)NCc2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J09 compound treatment -4.0E-4 -4.38E-4 -0.06 -0.0012 -4.36E-4 -0.06 -0.0869 -0.9994 1504517 TimTec1_003727 COc1cc(ccc1O)C(=O)OC2CC3CCC(C2)N3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J10 compound treatment -0.0214 -0.0214 -2.9 0.0038 0.00453 0.66 -1.5798 -0.5317 3084774 TimTec1_003728 CCOC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc3ccccc3F)/C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J11 compound treatment 0.0046 0.0046 0.62 0.0048 0.00553 0.81 1.0123 0.9917 1209465 TimTec1_003729 NC(=O)c1oc2ccccc2c1NC(=O)CSc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J12 compound treatment -0.0049 -0.0049 -0.66 -0.0067 -0.00597 -0.87 -1.0852 -0.9909 3084776 TimTec1_003730 CCOC(=O)C1=C(C)N/C(=C/c2ccccc2)/C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J13 compound treatment 0.0166 0.0166 2.25 0.0208 0.0215 3.15 3.8141 0.9864 1488603 TimTec1_003731 CSC1=C(C#N)C(C2=C(CCCC2=O)N1)c3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J14 compound treatment 0.0066 0.00656 0.89 0.0128 0.0135 1.98 2.0265 0.9348 3084778 TimTec1_003732 CN(Cc1ccccc1)C(=O)c2ccccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J15 compound treatment -4.0E-4 -4.38E-4 -0.06 0.0058 0.00656 0.96 0.6363 0.6622 1610985 TimTec1_003733 Cn1cnnc1c2cccc(NC(=O)C(c3ccccc3)c4ccccc4)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J16 compound treatment 0.0046 0.00456 0.62 0.0098 0.0106 1.54 1.5282 0.9192 1385134 TimTec1_003734 COc1cc(ccc1OCc2ccc(Cl)cc2)C(=O)NCc3cccnc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J17 compound treatment 0.0286 0.0286 3.87 0.0408 0.0415 6.07 7.0291 0.9764 1566664 TimTec1_003735 Nc1nonc1c2nc3ccccc3n2Cc4ccc(F)cc4Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J18 compound treatment 0.0066 0.00656 0.89 0.0108 0.0115 1.69 1.8198 0.9553 3209267 TimTec1_003736 O=C(NC1CCS(=O)(=O)C1)/C(=C/c2ccccc2)/NC(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J19 compound treatment -0.0234 -0.0234 -3.17 -0.0172 -0.0165 -2.41 -3.9409 -0.9908 1711733 TimTec1_003737 Cn1c(S)nnc1COc2ccc(cc2)C(C)(C)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J20 compound treatment 0.0116 0.0116 1.57 0.0188 0.0195 2.85 3.1288 0.9604 1660155 TimTec1_003738 CC(Oc1ccc2c3CCCc3c(=O)oc2c1)C(=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J21 compound treatment 0.0036 0.00356 0.48 0.0048 0.00556 0.81 0.9159 0.9689 1699825 TimTec1_003739 COc1cccc(c1)C(=O)NCC2(CCCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J22 compound treatment 6.0E-4 5.62E-4 0.08 0.0118 0.0125 1.83 1.3488 0.7359 1582857 TimTec1_003740 Oc1c(c2ccn(n2)c3ccccc3)c(=O)n(c4ccccc4)c5ccccc15 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J23 mock treatment 0.0026 0.00256 0.35 0.0068 0.00756 1.11 1.0268 0.8864 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 J24 positive control -0.0914 -0.0914 -12.37 -0.0862 -0.0855 -12.49 -17.5791 -1.0 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K01 compound treatment 0.0056 0.00556 0.75 0.0018 0.00256 0.37 0.7974 0.9481 1297374 TimTec1_003741 OC(=O)c1ccc(CSc2nnnn2C3CCCCC3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K02 compound treatment 0.0046 0.00456 0.62 -0.0012 -4.36E-4 -0.06 0.3917 0.6309 1280009 TimTec1_003742 Brc1ccccc1C(CC(=O)c2ccccc2)C3C(=O)NC(=O)NC3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K03 compound treatment -4.0E-4 -3.98E-4 -0.05 8.0E-4 0.00153 0.22 0.1204 0.5224 3084823 TimTec1_003743 CCC(=C1C(=O)NC(=O)NC1=O)Nc2ccccc2N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K04 compound treatment 0.0346 0.0346 4.68 0.0048 0.00553 0.81 3.8841 0.8171 3209268 TimTec1_003744 Cc1ccc(cc1)c2cc(O)nc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K05 compound treatment 0.0 2.31E-6 0.0 -0.004 -0.00327 -0.48 -0.3372 -0.7066 3209269 TimTec1_003745 O=c1[nH]c(=S)c2CCCc2n1N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K06 compound treatment 0.0056 0.00556 0.75 0.0028 0.00356 0.52 0.9007 0.9838 1426461 TimTec1_003746 CS(=O)(=O)N(CCC#N)Cc1ccco1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K07 compound treatment 0.012 0.012 1.62 -0.003 -0.00227 -0.33 0.9148 0.5517 1414086 TimTec1_003747 COc1cccc(c1)C2N(C(=O)C(=C2C(=O)c3ccc(Cl)cc3)O)c4ccc(OCC(=O)O)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K08 compound treatment 0.0076 0.00756 1.02 0.0018 0.00256 0.37 0.9888 0.907 1107242 TimTec1_003748 O=S(=O)(Nc1cccnc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K09 compound treatment 0.0116 0.0116 1.57 0.0038 0.00456 0.67 1.5822 0.9272 1611751 TimTec1_003749 CCOC(=O)c1ccc(cc1)N2C(C(Oc3ccccc3)C2=O)c4ccc(OCC)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K10 compound treatment 0.0066 0.0066 0.89 0.0088 0.00956 1.4 1.6201 0.9767 3084827 TimTec1_003750 Cc1c(N=C2c3ccccc3-c4ccccc24)c(=O)n(c5ccccc5)n1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K11 compound treatment -0.0284 -0.0284 -3.84 -0.0222 -0.0215 -3.14 -4.9361 -0.9949 1139869 TimTec1_003751 CCOC(=O)C1=C(NC(=O)C(C#N)C21CCCCC2)SCC(=O)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K12 compound treatment 6.0E-4 6.02E-4 0.08 0.0068 0.00753 1.1 0.8361 0.7574 3084829 TimTec1_003752 CC(NC(=O)Oc1c(Cl)cc(Cl)c2ccccc12)(C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K13 compound treatment -0.0104 -0.0104 -1.41 0.0428 0.0435 6.36 3.5025 0.5376 1248629 TimTec1_003753 CC1(C)CC(C)(c2ccccc2)c3ccccc3N1C(=O)c4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K14 compound treatment 0.0066 0.00656 0.89 0.0108 0.0115 1.69 1.8198 0.9553 1738055 TimTec1_003754 NS(=O)(=O)c1ccccc1C(=O)N2CCN(CC2)C(=O)c3ccccc3S(=O)(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K15 compound treatment 0.0156 0.0156 2.11 0.0198 0.0205 3.0 3.615 0.9852 3211496 TimTec1_003755 Fc1ccc(NC(=O)CS(=O)(=O)c2ccc(cc2Cl)C(F)(F)F)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K16 compound treatment 0.0066 0.0066 0.89 0.0108 0.0115 1.69 1.8237 0.956 3084832 TimTec1_003756 CCOC(=O)Nc1cccc2nsnc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K17 compound treatment -0.0324 -0.0324 -4.39 -0.0222 -0.0215 -3.14 -5.319 -0.9865 3211497 TimTec1_003757 CCCCC(CC)CSc1nc2cccnc2[nH]1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K18 compound treatment -0.0294 -0.0294 -3.98 -0.0302 -0.0295 -4.31 -5.8584 -0.9992 3211498 TimTec1_003758 Clc1ccc(Cl)c(c1)S(=O)(=O)NCCOC2(CC3CC4CC(C3)C2)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K19 compound treatment 0.0016 0.00156 0.21 0.0058 0.00656 0.96 0.8277 0.8428 3084834 TimTec1_003759 NC(=O)Oc1cccc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K20 compound treatment 0.0046 0.0046 0.62 0.0038 0.00453 0.66 0.909 0.9995 1510460 TimTec1_003760 Fc1ccc(CC2Sc3nc4ccccc4n3C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K21 compound treatment 0.0046 0.00456 0.62 0.0078 0.00856 1.25 1.3215 0.947 3084866 TimTec1_003761 Cc1ccc(cc1)C(F)(F)C(F)(F)c2ccccc2c3nn[nH]n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K22 compound treatment 0.0096 0.0096 1.3 0.0118 0.0125 1.83 2.2142 0.9859 3211499 TimTec1_003762 Cn1nnc(n1)N2C(C(=C(O)C2=O)C(=O)c3ccco3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K23 mock treatment 0.0026 0.00256 0.35 0.0068 0.00756 1.11 1.0268 0.8864 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 K24 positive control -0.0914 -0.0914 -12.37 -0.0882 -0.0875 -12.78 -17.7857 -0.9999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L01 compound treatment -0.0034 -0.00344 -0.47 -0.0062 -0.00544 -0.79 -0.8907 -0.9676 3211500 TimTec1_003763 O=C(N/C(=C/c1ccccc1)/C(=O)N2CCc3ccccc3C2)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L02 compound treatment -0.0044 -0.0044 -0.6 8.0E-4 0.00153 0.22 -0.2625 -0.4126 1595878 TimTec1_003764 CC(C)c1ccc(cc1)S(=O)(=O)N2CCN(C(C)C2)S(=O)(=O)c3ccc(cc3)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L03 compound treatment 6.0E-4 5.65E-4 0.08 -0.0062 -0.00544 -0.79 -0.5075 -0.636 1381352 TimTec1_003765 NC(=O)CCNC1(CC2CC3CC(C2)C1)C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L04 compound treatment 0.0046 0.00456 0.62 -0.0012 -4.36E-4 -0.06 0.3917 0.6309 3084870 TimTec1_003766 COc1ccc(C(OC(=O)C)C#N)c(OCc2ccccc2)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L05 compound treatment 0.0026 0.0026 0.35 -0.0012 -4.36E-4 -0.06 0.2041 0.5701 3211501 TimTec1_003767 Cc1cc(=O)oc2c3C(=O)/C(=C/c4ccc(Cl)cc4)/Oc3ccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L06 compound treatment 0.0016 0.00156 0.21 -0.0022 -0.00144 -0.21 0.0012 0.0041 1452130 TimTec1_003768 CC1(C)CC(CC(C)(C)N1O)NS(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L07 compound treatment 0.0016 0.00156 0.21 -2.0E-4 5.64E-4 0.08 0.2078 0.9156 3211502 TimTec1_003769 CCn1c2nc(cn2c3ccccc13)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L08 compound treatment -0.0014 -0.00144 -0.19 8.0E-4 0.00157 0.23 0.0243 0.0808 3084873 TimTec1_003770 O=C(CCSc1ccccc1)NC2CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L09 compound treatment 0.0036 0.00356 0.48 0.0038 0.00456 0.67 0.8126 0.9873 1521475 TimTec1_003771 CCc1c(nnn1c2nonc2N)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L10 compound treatment -0.002 -0.002 -0.27 -0.008 -0.00727 -1.06 -0.9419 -0.8598 3211503 TimTec1_003772 Cc1cc(ccc1/C=C(/C#N)\c2ccc(F)cc2)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L11 compound treatment -0.0094 -0.0094 -1.27 -0.0102 -0.00947 -1.38 -1.8776 -0.9991 1396173 TimTec1_003773 NC(=O)CSC1=C(C#N)C(C(=C(N)N1)C#N)c2ccccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L12 compound treatment 0.0236 0.0236 3.2 0.0268 0.0275 4.02 5.1041 0.9935 3211504 TimTec1_003774 COC(=O)C/1=C(C)NC(=O)\C1=C/c2ccc3OCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L13 compound treatment -0.0014 -0.00144 -0.19 -2.0E-4 5.64E-4 0.08 -0.0793 -0.3753 3211505 TimTec1_003775 Cc1oc(cc1C(=O)Nc2cccc(/C=C\C(=O)O)c2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L14 compound treatment 0.0026 0.00256 0.35 0.0048 0.00556 0.81 0.8201 0.9279 3084877 TimTec1_003776 Clc1ccc(C(=O)NC2CC2)c(Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L15 compound treatment 6.0E-4 5.62E-4 0.08 0.0038 0.00456 0.67 0.5254 0.7827 1596451 TimTec1_003777 Cc1oc(cc1C(=O)NCc2ccc(o2)C(=O)O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L16 compound treatment 0.0016 0.0016 0.22 0.0048 0.00553 0.81 0.7252 0.8662 1551836 TimTec1_003778 CC1=C(C(C(=C(C)N1)C(=O)N)c2ccco2)C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L17 compound treatment 6.0E-4 5.62E-4 0.08 0.0038 0.00456 0.67 0.5254 0.7827 1181188 TimTec1_003779 CSc1ccccc1C(=O)Nc2cccc(c2)C(C)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L18 compound treatment -0.0074 -0.00744 -1.01 -0.0012 -4.36E-4 -0.06 -0.757 -0.7503 1050401 TimTec1_003780 OC(COc1ccccc1)CN2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L19 compound treatment 0.0136 0.0136 1.84 0.0158 0.0165 2.42 3.0103 0.991 1378484 TimTec1_003781 Cc1ccc(OCC(=O)Nc2ccc(cc2)N3CCOCC3)c(c1)n4nc5ccccc5n4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L20 compound treatment 0.0036 0.0036 0.49 0.0058 0.00653 0.95 1.0199 0.9514 1477400 TimTec1_003782 CC1CN(CC(C)O1)C(=O)c2cc3ccccc3oc2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L21 compound treatment 0.0276 0.0276 3.74 0.0428 0.0435 6.36 7.14 0.9679 1507564 TimTec1_003783 COC(=O)c1ccccc1NC(=O)CC2(C(=O)c3ccccc3C2=O)c4ccc(Cl)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L22 compound treatment 0.0276 0.0276 3.74 0.0258 0.0265 3.88 5.3836 0.9998 1451160 TimTec1_003784 Cn1c(=O)c(C(CC(=O)c2cc3ccccc3oc2=O)Nc4ccccc4)c(O)c5ccccc15 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L23 mock treatment 6.0E-4 5.62E-4 0.08 0.0028 0.00356 0.52 0.4221 0.8019 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 L24 positive control -0.0914 -0.0914 -12.37 -0.0882 -0.0875 -12.78 -17.7857 -0.9999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M01 compound treatment 0.0036 0.00356 0.48 -0.0022 -0.00144 -0.21 0.1927 0.3663 1644138 TimTec1_003785 COC(=O)C1OC2(CCCC2)OC1C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M02 compound treatment 0.0046 0.00456 0.62 8.0E-4 0.00157 0.23 0.5986 0.9088 1168609 TimTec1_003786 O=C(CC(C1C(=O)NC(=O)NC1=O)c2ccccc2)C3CC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M03 compound treatment 0.0046 0.0046 0.62 0.0018 0.00253 0.37 0.7024 0.9691 3084947 TimTec1_003787 CCOC1=NC(N=C2Sc3ccccc3N21)(C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M04 compound treatment 0.0336 0.0336 4.55 0.0278 0.0285 4.17 6.1646 0.9991 3211506 TimTec1_003788 Nc1nc2ccc(Cl)cc2c(c1CN3CCOCC3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M05 compound treatment 0.0276 0.0276 3.74 0.0238 0.0245 3.58 5.177 0.9998 1277239 TimTec1_003789 COc1cc(OC)cc(c1)C(=O)c2ccc(cc2)C(=O)NC3(CC3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M06 compound treatment 0.0066 0.00656 0.89 0.0018 0.00256 0.37 0.8931 0.9263 3084948 TimTec1_003790 OC(=O)Cn1cc(C=C2C(=O)NC(=O)NC2=O)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M07 compound treatment 0.0056 0.0056 0.76 0.0038 0.00453 0.66 1.0047 0.9977 1682965 TimTec1_003791 OC1=C(C(N(C1=O)c2ccccn2)c3ccccc3)C(=O)c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M08 compound treatment -0.0144 -0.0144 -1.95 -0.0102 -0.00947 -1.38 -2.3562 -0.9859 3084949 TimTec1_003792 Cc1sc(N)c(C#N)c1c2ccc(Cl)cc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M09 compound treatment 0.0046 0.00456 0.62 0.0058 0.00656 0.96 1.1149 0.9773 3211507 TimTec1_003793 CCN(Cc1ccccc1)S(=O)(=O)c2nc3nc(C)c(C)c(C)n3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M10 compound treatment -0.0264 -0.0264 -3.57 -0.0242 -0.0235 -3.43 -4.9513 -0.9998 3084950 TimTec1_003794 Cc1cc(C)nc(N/C(=N/Cc2ccccc2Cl)/N)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M11 compound treatment -0.0109 -0.0109 -1.48 -0.0067 -0.00597 -0.87 -1.6595 -0.9685 1289426 TimTec1_003795 CCCOc1c(cnc2ccccc12)c3ccc4ccccc4n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M12 compound treatment -0.0249 -0.0249 -3.37 -0.0212 -0.0205 -2.99 -4.4978 -0.9982 3084951 TimTec1_003796 OC1(CC(=NN1)/C=C/c2cccs2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M13 compound treatment -0.0124 -0.0124 -1.68 -0.0102 -0.00947 -1.38 -2.1647 -0.9954 1348823 TimTec1_003797 CCNC1(CCC1)c2cccc(Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M14 compound treatment 0.0056 0.00556 0.75 0.0078 0.00856 1.25 1.4173 0.9705 3211508 TimTec1_003798 CC1=NN(C(=O)CSc2nnc(o2)c3ccncc3)C(C)(O)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M15 compound treatment 0.0016 0.00156 0.21 0.0038 0.00456 0.67 0.6211 0.8878 1588714 TimTec1_003799 CCOc1ccc(CC2C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M16 compound treatment 0.0156 0.0156 2.11 0.0218 0.0225 3.29 3.8217 0.977 1383650 TimTec1_003800 O=C(Nc1ccc2NS(=O)(=O)c3cccc1c23)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M17 compound treatment -0.0034 -0.00344 -0.47 -0.0012 -4.36E-4 -0.06 -0.3741 -0.7964 3211509 TimTec1_003801 CCN(CC)C(=S)SC1CC(=O)N(C1=O)c2ccc(cc2)S(=O)(=O)NC(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M18 compound treatment -0.0184 -0.0184 -2.49 -0.0152 -0.0145 -2.11 -3.2557 -0.9967 1533734 TimTec1_003802 CC1=C(C(=O)Nc2ccccc2)C3(CCCCC3)C(=C(N1)SCC(=O)Nc4nccs4)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M19 compound treatment 0.0785 0.0785 10.63 0.0768 0.0775 11.33 15.5252 0.9995 3211595 TimTec1_003803 COc1ccc(cc1)C2=CC(SC(=N)N2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M20 compound treatment 0.0026 0.00256 0.35 0.0018 0.00256 0.37 0.5102 0.9993 1699056 TimTec1_003804 CN(C1CC(C)(C)N(C)C(C)(C)C1)C(=O)c2cc[nH]n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M21 compound treatment 0.0026 0.00256 0.35 8.0E-4 0.00156 0.23 0.4069 0.9795 1491671 TimTec1_003805 Nc1nc(N)c2sc(NCC=C)c(C#N)c2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M22 compound treatment -0.0144 -0.0144 -1.95 -0.0022 -0.00147 -0.21 -1.5297 -0.7801 3211596 TimTec1_003806 Fc1ccc(/C=c\2/[nH]\c(=C\C(=O)c3ccccc3)\c(=O)[nH]c2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M23 mock treatment 0.0016 0.00156 0.21 0.0048 0.00556 0.81 0.7244 0.8624 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 M24 positive control -0.0924 -0.0924 -12.51 -0.0902 -0.0895 -13.07 -18.088 -0.9998 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N01 compound treatment 0.0026 0.00256 0.35 -0.0072 -0.00644 -0.94 -0.4196 -0.4187 3084958 TimTec1_003807 COc1nc(NC2CC2)nc(Nc3ccc(OC(F)(F)F)cc3)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N02 compound treatment 6.0E-4 5.62E-4 0.08 -0.0032 -0.00244 -0.36 -0.1978 -0.5436 1476683 TimTec1_003808 OC(=O)c1cc(ccc1O)S(=O)(=O)Nc2ccc(O)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N03 compound treatment 0.0016 0.00156 0.21 -0.0022 -0.00144 -0.21 0.0012 0.0041 3084960 TimTec1_003809 CCOC(=O)/C(=c\1/s\c(=C\2/C=Cc3ccccc3N2CC)\c(=O)n1CC)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N04 compound treatment -0.0204 -0.0204 -2.76 -0.0252 -0.0245 -3.57 -4.4803 -0.9919 1006588 TimTec1_003810 N#CC(c1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N05 compound treatment 0.0056 0.0056 0.76 0.0068 0.00753 1.1 1.3147 0.9835 1698122 TimTec1_003811 CCSC1=C(C#N)C(C(=C(C)N1)C(=O)OC(C)(C)C)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N06 compound treatment 0.005 0.005 0.68 -0.0062 -0.00547 -0.8 -0.0859 -0.082 3084962 TimTec1_003812 CCc1ccc(cc1)C2C(=CNC=C2C(=O)OC)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N07 compound treatment 0.0016 0.00156 0.21 -0.0062 -0.00544 -0.79 -0.4121 -0.5013 1644445 TimTec1_003813 CCOC(=O)C1=C(C)N(CCO)C(=O)NC1c2ccc(O)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N08 compound treatment 0.0036 0.0036 0.49 -0.0052 -0.00447 -0.65 -0.1166 -0.1431 3084964 TimTec1_003814 Cc1cc(/C=N/n2cnnc2)c(C)n1c3ccc(cc3)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N09 compound treatment -4.0E-4 -4.38E-4 -0.06 8.0E-4 0.00156 0.23 0.1197 0.507 3211597 TimTec1_003815 Cc1nnc(SCC(=O)O)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N10 compound treatment -0.0014 -0.0014 -0.19 0.0028 0.00353 0.52 0.2313 0.4207 3211598 TimTec1_003816 Fc1ccc(/N=C\2/NC(=O)/C(=C\c3ccc(o3)N4CCCC4)/S2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N11 compound treatment -0.011 -0.011 -1.49 -0.008 -0.00727 -1.06 -1.8034 -0.9863 1466268 TimTec1_003817 NC1=C(C#N)C(C(=C(N1)SCc2ccccc2)C#N)c3ccccc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N12 compound treatment 0.0016 0.00156 0.21 -2.0E-4 5.64E-4 0.08 0.2078 0.9156 3085029 TimTec1_003818 CCOC(=O)N1CCN(CC1)C(=O)CN(C2CCCCC2)S(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N13 compound treatment -0.0234 -0.0234 -3.17 -0.0012 -4.66E-4 -0.07 -2.2879 -0.7221 3211599 TimTec1_003819 Nc1nc(SCC(=O)c2ccc3ccccc3c2)c(C#N)c(c1C#N)c4cccc(F)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N14 compound treatment -0.0164 -0.0164 -2.22 -0.0072 -0.00644 -0.94 -2.2346 -0.9269 3085032 TimTec1_003820 Brc1ccc(cc1)C(=O)NCCSc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N15 compound treatment 0.0036 0.00356 0.48 0.0028 0.00356 0.52 0.7092 0.9993 1677707 TimTec1_003821 O=C(CC(C(=O)c1ccccc1)c2ccccc2)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N16 compound treatment 0.0016 0.00156 0.21 8.0E-4 0.00156 0.23 0.3112 0.9993 3085034 TimTec1_003822 COc1ccccc1OCCSc2nc3ccccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N17 compound treatment -0.0064 -0.00644 -0.87 -0.0102 -0.00947 -1.38 -1.5942 -0.9752 1302141 TimTec1_003823 Clc1ccc(NC(=O)c2cc(Br)ccc2OCC(=O)NC3CC3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N18 compound treatment -0.0114 -0.0114 -1.54 -0.0052 -0.00444 -0.65 -1.5493 -0.9258 1645048 TimTec1_003824 CC(C)N1CC2(CN(CC(C1)(C2O)c3ccccc3)C(C)C)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N19 compound treatment -0.0034 -0.0034 -0.46 -0.0062 -0.00547 -0.8 -0.89 -0.9657 3085037 TimTec1_003825 COc1ccc(cc1)C(=O)/C=C\2/NCC3N(CCc4ccccc34)C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N20 compound treatment 0.0106 0.0106 1.44 0.0188 0.0195 2.85 3.0331 0.9494 1574760 TimTec1_003826 COc1ccc(cc1)C2CC(=Nc3ccccc3N2)c4cc5ccccc5oc4=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N21 compound treatment -4.0E-4 -3.98E-4 -0.05 8.0E-4 0.00153 0.22 0.1204 0.5224 3085038 TimTec1_003827 CC(=C)C(=O)Nc1ccc(O)cc1C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N22 compound treatment 0.0046 0.0046 0.62 0.0158 0.0165 2.42 2.1488 0.8613 1563548 TimTec1_003828 CC1=Nc2ccccc2Sc3c1c(=O)n(c4ccccc4)c5ccccc35 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N23 mock treatment -0.0014 -0.00144 -0.19 -0.0052 -0.00444 -0.65 -0.5959 -0.8806 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 N24 positive control -0.0924 -0.0924 -12.51 -0.0982 -0.0975 -14.24 -18.9146 -0.9979 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O01 compound treatment -0.0104 -0.0104 -1.41 -0.0162 -0.0155 -2.26 -2.5932 -0.9741 3085040 TimTec1_003829 CN/1CCS\C1=C/C=C/2\SC(=S)N(C)C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O02 compound treatment -0.0024 -0.00244 -0.33 -0.0062 -0.00544 -0.79 -0.795 -0.9243 1348649 TimTec1_003830 Oc1c(c2ccon2)c(=O)n(c3ccccc3)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O03 compound treatment 6.0E-4 5.62E-4 0.08 -0.0062 -0.00544 -0.79 -0.5078 -0.6364 3085042 TimTec1_003831 CCc1nnc(NC(=O)c2nc[nH]n2)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O04 compound treatment -0.0044 -0.0044 -0.6 -0.0097 -0.00897 -1.31 -1.3473 -0.9363 1580872 TimTec1_003832 CCOC(=O)C1=NN(C(CC1=O)c2ccccc2)c3ccc(OC)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O05 compound treatment 0.0286 0.0286 3.87 0.0625 0.0632 9.24 9.2711 0.9255 3085044 TimTec1_003833 O=C(c1ccco1)c2cn(nc2C(=O)c3nc4ccccc4s3)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O06 compound treatment -0.0064 -0.0064 -0.87 -0.0132 -0.0125 -1.82 -1.9003 -0.9422 3211600 TimTec1_003834 CCN1C(=O)C(=Cc2ccc(cc2OC)N3CCOCC3)C(=O)N(CC)C1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O07 compound treatment -4.0E-4 -4.36E-4 -0.06 -0.0072 -0.00644 -0.94 -0.7066 -0.75 1409512 TimTec1_003835 COCC1=NN(C(=O)C1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O08 compound treatment 0.0066 0.0066 0.89 0.0228 0.0235 3.44 3.0635 0.8623 3211601 TimTec1_003836 CCCc1ccc(cc1)c2c(C)sc(N)c2C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O09 compound treatment -0.0054 -0.00544 -0.74 -0.0092 -0.00844 -1.23 -1.3921 -0.9696 3085047 TimTec1_003837 CC(C)CSc1nc(C)c(C)c(C)c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O10 compound treatment -0.002 -0.002 -0.27 0.0028 0.00353 0.52 0.1739 0.2983 1586721 TimTec1_003838 CCC1(CC)Cc2ccccc2C(=N1)CC(=O)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O11 compound treatment -0.0134 -0.0134 -1.81 -0.0072 -0.00647 -0.94 -1.9505 -0.9538 1726435 TimTec1_003839 Cn1c(=O)n(C)c2c(O)c([nH]c2c1=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O12 compound treatment -0.0044 -0.00444 -0.6 -0.0062 -0.00544 -0.79 -0.9864 -0.9905 1470820 TimTec1_003840 CCC(=O)Nc1ccc2c(C)cc(C)nc2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O13 compound treatment 0.0056 0.0056 0.76 0.0058 0.00653 0.95 1.2114 0.9935 1381475 TimTec1_003841 CCCCc1nc(OCC(=O)c2ccccc2)c(C#N)c3CC(C)(C)OCc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O14 compound treatment 0.0026 0.0026 0.35 0.0128 0.0135 1.98 1.6474 0.8202 1312823 TimTec1_003842 O=CNc1ncc(s1)c2nc3ccccc3[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O15 compound treatment -0.0104 -0.0104 -1.41 -0.0112 -0.0105 -1.53 -2.0766 -0.9991 3211602 TimTec1_003843 FC(F)(F)c1n[nH]c(c1C2(CC3CC4CC(C3)C2)C4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O16 compound treatment -0.0014 -0.00144 -0.19 -0.0022 -0.00144 -0.21 -0.286 -0.9993 3211603 TimTec1_003844 C/C(=N\N1C(=N)SC(CC1=O)C(=O)Nc2ccc(cc2)C(=O)O)/CCc3ccc4OCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O17 compound treatment -0.0104 -0.0104 -1.41 -0.0162 -0.0155 -2.26 -2.5932 -0.9741 3085116 TimTec1_003845 O=C(NC1=NC(=O)CS1)N2c3ccccc3Sc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O18 compound treatment -0.0074 -0.00744 -1.01 -0.0062 -0.00544 -0.79 -1.2736 -0.9931 1326791 TimTec1_003846 COc1ccc(Cl)cc1NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O19 compound treatment -0.0114 -0.0114 -1.54 0.0028 0.00353 0.52 -0.7259 -0.4461 1539349 TimTec1_003847 Cc1cccc2c(cc(=O)[nH]c12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O20 compound treatment -0.0034 -0.00344 -0.47 -0.0012 -4.36E-4 -0.06 -0.3741 -0.7964 3211604 TimTec1_003848 CC(C)(CO)NC(=O)CSc1ccc(cc1Cl)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O21 compound treatment -0.0329 -0.0329 -4.45 -0.0307 -0.03 -4.38 -6.2451 -1.0 1701681 TimTec1_003849 Brc1ccc(NCc2c[nH]c3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O22 compound treatment -0.0034 -0.00344 -0.47 -0.0102 -0.00947 -1.38 -1.307 -0.8957 3085119 TimTec1_003850 CN1Cc2cc(CN3C(=O)c4ccccc4C3=O)ccc2NC1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O23 mock treatment -0.0054 -0.00544 -0.74 -0.0082 -0.00744 -1.09 -1.2888 -0.982 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 O24 positive control -0.0924 -0.0924 -12.51 -0.0982 -0.0975 -14.24 -18.9146 -0.9979 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P01 compound treatment 0.0276 0.0276 3.74 0.0358 0.0365 5.34 6.4168 0.9848 1431065 TimTec1_003851 COc1ccc(cc1)n2cnc3cc(NCc4ccccc4O)ccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P02 compound treatment 6.0E-4 5.62E-4 0.08 -0.0042 -0.00344 -0.5 -0.3011 -0.5931 1424914 TimTec1_003852 N#CCOc1nc(nc(n1)N2CCCCC2)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P03 compound treatment -0.0204 -0.0204 -2.76 -0.0262 -0.0255 -3.72 -4.5836 -0.9892 1128232 TimTec1_003853 S=C(NCC1COc2ccccc2O1)NC3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P04 compound treatment -4.0E-4 -4.38E-4 -0.06 -0.0082 -0.00744 -1.09 -0.8101 -0.7446 3085122 TimTec1_003854 O=C(Nc1nnn[nH]1)C2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P05 compound treatment 0.0096 0.0096 1.3 0.0088 0.00953 1.39 1.9042 0.9994 3211605 TimTec1_003855 OC1(NC(=C(C#N)C(C1C(=O)c2cccs2)c3ccccc3Cl)SCC=C)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P06 compound treatment -4.0E-4 -3.98E-4 -0.05 0.0038 0.00453 0.66 0.4304 0.6475 1623934 TimTec1_003856 COC(=O)C1=C(C)NC2=C(C1c3cccs3)C(=O)CC(C2)c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P07 compound treatment -0.0034 -0.0034 -0.46 -0.0122 -0.0115 -1.68 -1.5098 -0.8691 1244903 TimTec1_003857 Cc1ccc(cc1)N(CC(=O)c2ccccc2)CC(=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P08 compound treatment -0.016 -0.016 -2.17 -0.024 -0.0233 -3.4 -3.9351 -0.9763 3211823 TimTec1_003858 CC/N=C/1\S/C(=C/c2ccc(OCC(=O)O)c(Cl)c2)/C(=O)N1CC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P09 compound treatment -0.0234 -0.0234 -3.17 -0.0262 -0.0255 -3.72 -4.8708 -0.9968 3085124 TimTec1_003859 O=C(CCn1c(=O)sc2ccccc12)n3c(=O)sc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P10 compound treatment -0.0024 -0.00244 -0.33 -0.0022 -0.00144 -0.21 -0.3817 -0.9761 1013674 TimTec1_003860 Clc1ccc(cc1)C(=O)N2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P11 compound treatment -0.0094 -0.0094 -1.27 -0.0162 -0.0155 -2.26 -2.4975 -0.9631 1436854 TimTec1_003861 Cc1oc2CCCCc2c1C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P12 compound treatment -0.0034 -0.00344 -0.47 -0.0122 -0.0115 -1.68 -1.5137 -0.8706 3211705 TimTec1_003862 CN(CC(=O)N1CCN(CC1)c2ccccc2)S(=O)(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P13 compound treatment -0.0104 -0.0104 -1.41 -0.0162 -0.0155 -2.26 -2.5932 -0.9741 1144432 TimTec1_003863 CSc1ccc(cc1)S(=O)(=O)Nc2c(C)cc(OCC(=O)N3CCOCC3)cc2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P14 compound treatment -0.0044 -0.00444 -0.6 -0.0052 -0.00444 -0.65 -0.8831 -0.9993 3211706 TimTec1_003864 OC(=O)c1ccc2NC(C3C4CCC(C4)C3c2c1)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P15 compound treatment -0.0014 -0.00144 -0.19 -0.0022 -0.00144 -0.21 -0.286 -0.9993 1154434 TimTec1_003865 CN(C)S(=O)(=O)Nc1cccc(N)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P16 compound treatment -0.0304 -0.0304 -4.12 -0.0302 -0.0295 -4.31 -5.9541 -0.9997 3211707 TimTec1_003866 COc1ccc(OCCSc2nc3ccccc3o2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P17 compound treatment -0.0284 -0.0284 -3.84 -0.0302 -0.0295 -4.31 -5.7627 -0.9984 1371642 TimTec1_003867 CC(Oc1ccccc1Br)C(=O)N2CCc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P18 compound treatment -0.0014 -0.00144 -0.19 -0.0042 -0.00344 -0.5 -0.4926 -0.9149 3085128 TimTec1_003868 C=CCN(C(=O)C1CCC=CC1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P19 compound treatment -4.0E-4 -3.98E-4 -0.05 -0.0032 -0.00244 -0.36 -0.2897 -0.8049 1394194 TimTec1_003869 COC(=O)c1c(NC(=O)C2CCCC2)sc3CCCCc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P20 compound treatment -0.0284 -0.0284 -3.84 -0.0242 -0.0235 -3.43 -5.1428 -0.9984 3085130 TimTec1_003870 CCC(C)(C)c1ccc(OC2CSC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P21 compound treatment -0.0934 -0.0934 -12.64 -0.0962 -0.0955 -13.95 -18.8037 -0.9988 3211708 TimTec1_003871 CCc1ccc2OCC(C(F)(F)F)S(=O)(=O)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P22 compound treatment -0.0224 -0.0224 -3.03 -0.0272 -0.0265 -3.87 -4.8784 -0.9928 3085131 TimTec1_003872 Oc1ccc(cc1)C(Nc2cccnc2)Sc3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P23 mock treatment -0.0054 -0.00544 -0.74 -0.0152 -0.0145 -2.11 -2.0151 -0.9003 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2073 P24 positive control -0.0914 -0.0914 -12.37 -0.1 -0.0993 -14.5 -19.0048 -0.9969 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A01 compound treatment 0.0043 0.00431 0.58 0.0063 0.00625 0.91 1.0585 0.9766 3212851 TimTec1_006337 NC(=O)C(Cc1ccccc1)NC(=O)C2(CC3CC4CC(C3)C2)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A02 compound treatment 3.0E-4 3.02E-4 0.04 0.0053 0.0053 0.77 0.5765 0.7435 3088424 TimTec1_006338 CCCc1nc(Sc2nncn2C)c3sc(=S)n(c4ccccc4)c3n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A03 compound treatment 3.0E-4 3.13E-4 0.04 -0.0047 -0.00475 -0.69 -0.4608 -0.6628 3212852 TimTec1_006339 Fc1ccc(NC(=O)c2ccccc2NS(=O)(=O)N3CCCC3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A04 compound treatment 0.0063 0.0063 0.85 0.0043 0.0043 0.63 1.0476 0.9887 1402109 TimTec1_006340 Cc1ccc2n3CCN(CCC(=O)N)c4cccc(c2c1)c43 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A05 compound treatment 0.0053 0.00531 0.72 0.0073 0.00725 1.06 1.2576 0.9822 3088426 TimTec1_006341 Cc1ccc(cc1CNC(=O)c2ccco2)c3nn(C)c(=O)c4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A06 compound treatment 0.0093 0.0093 1.26 0.0093 0.00929 1.36 1.8503 0.9993 1292864 TimTec1_006342 CCSC1=C(C#N)C(=N)n2c1cc3CCCCc32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A07 compound treatment 0.0043 0.00431 0.58 -0.0067 -0.00675 -0.99 -0.2846 -0.2483 3088428 TimTec1_006343 Cc1cc2NC(Nc3ccc(F)c(Cl)c3)Sn2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A08 compound treatment 0.0043 0.00431 0.58 0.0053 0.00525 0.77 0.9552 0.9909 3212922 TimTec1_006344 CC(C)(O)C#Cc1ccc(s1)C(=O)NCc2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A09 compound treatment 0.0053 0.00531 0.72 0.0092 0.00925 1.35 1.4642 0.9564 3088430 TimTec1_006345 Cc1cc(c(C)s1)S(=O)(=O)N2CCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A10 compound treatment 0.0083 0.00831 1.13 0.0083 0.00825 1.21 1.6481 0.9994 1848161 TimTec1_006346 Cc1cc(C)c(C#N)c(SCC(=O)NC2CCCCC2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A11 compound treatment 0.0083 0.00831 1.13 0.0093 0.00926 1.35 1.7524 0.9958 3088432 TimTec1_006347 CCNC(=S)N1CCCC(C1)C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A12 compound treatment 0.0433 0.0433 5.86 0.0403 0.0403 5.89 8.3088 1.0 3212923 TimTec1_006348 CCOc1ccc(NC(=S)N2CCSC2c3ccc(C#CC(C)(C)O)s3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A13 compound treatment 0.0073 0.00731 0.99 0.0063 0.00625 0.91 1.3457 0.9992 3088434 TimTec1_006349 OC(=O)CCc1cc(Cl)no1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A14 compound treatment 0.0473 0.0473 6.4 0.0473 0.0473 6.91 9.4149 0.9993 3212924 TimTec1_006350 COc1ccc(cc1)c2c(C)c3ccccc3oc2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A15 compound treatment 0.0083 0.00831 1.13 0.0073 0.00725 1.06 1.5448 0.9995 3212925 TimTec1_006351 FC(F)(F)c1ccccc1N2C(=O)CC(C3=C2CCCC3=O)c4cccnc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A16 compound treatment 0.0053 0.00531 0.72 0.0083 0.00825 1.21 1.3609 0.9695 3088437 TimTec1_006352 CCOc1ccc(cc1)c2cc3ccc(cc3oc2=O)N(CC)CC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A17 compound treatment -0.0212 -0.0212 -2.87 -0.0184 -0.0184 -2.69 -3.9302 -0.9995 3088438 TimTec1_006353 O=C/1NC(=N\C1=C/c2ccco2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A18 compound treatment -7.0E-4 -6.86E-4 -0.09 0.0013 0.00125 0.18 0.0635 0.3101 3212926 TimTec1_006354 CC(=O)n1c(=O)sc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A19 compound treatment 0.0313 0.0313 4.24 0.0423 0.0423 6.18 7.3667 0.9831 3212927 TimTec1_006355 COc1ccc(cc1)C2OCc3ccccc3N2C(=O)c4cccc(OC)c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A20 compound treatment 0.0595 0.0595 8.06 0.0597 0.0597 8.72 11.8639 0.9992 1648398 TimTec1_006356 Oc1ccc2ccccc2c1C(NC(=O)C3CCCCC3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A21 compound treatment 0.0063 0.00631 0.85 0.0093 0.00926 1.35 1.561 0.9754 3088507 TimTec1_006357 CCN(CC)C(=O)Cn1nnc(n1)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A22 compound treatment -0.0477 -0.0477 -6.46 -0.0427 -0.0427 -6.24 -8.9774 -0.9999 1222563 TimTec1_006358 CC(Oc1ccccc1)C(=O)Nc2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A23 mock treatment 0.0013 0.00131 0.18 0.0013 0.00125 0.18 0.2548 0.9999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 A24 positive control -0.0947 -0.0947 -12.82 -0.0917 -0.0917 -13.4 -18.539 -0.9998 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B01 compound treatment -0.0057 -0.00569 -0.77 -0.0047 -0.00475 -0.69 -1.0352 -0.9987 1265521 TimTec1_006359 O=C(CCc1ccccc1)c2ccc3OCCCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B02 compound treatment 0.0093 0.00931 1.26 0.0103 0.0103 1.5 1.9556 0.9961 1216112 TimTec1_006360 Cc1nn(c2CC3C(c12)C3(C)C)c4ccccn4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B03 compound treatment 0.0043 0.0043 0.58 0.0183 0.0183 2.67 2.3025 0.8414 1782446 TimTec1_006361 NC(=C(C#N)C#N)/C(=C/c1c[nH]c2ccccc12)/C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B04 compound treatment 0.003 0.003 0.41 0.005 0.005 0.73 0.804 0.9617 1431158 TimTec1_006362 CCN(CC)c1ccc2c(cc(=O)oc2c1)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B05 compound treatment 0.0073 0.0073 0.99 0.0053 0.0053 0.77 1.2466 0.9927 1471466 TimTec1_006363 COc1ccc2[nH]c3C(=O)NC(C)Cc3c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B06 compound treatment 0.0073 0.0073 0.99 0.0083 0.00825 1.21 1.5514 0.9952 1510603 TimTec1_006364 COc1ccc(CNc2ccc(C)c(C)c2)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B07 compound treatment -0.0017 -0.00169 -0.23 3.0E-4 2.5E-4 0.04 -0.1357 -0.5866 1598446 TimTec1_006365 Brc1ccc(NC(=O)C2(CCCC2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B08 compound treatment 0.0083 0.0083 1.12 0.0043 0.0043 0.63 1.239 0.9622 1697979 TimTec1_006366 O=C(Nc1ccccc1)C2CC3c4ccccc4C2c5ccccc35 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B09 compound treatment 0.0063 0.00631 0.85 0.0073 0.00725 1.06 1.3533 0.9943 1393320 TimTec1_006367 OC(=O)CC(Cc1ccc(Cl)cc1)C(=O)Nc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B10 compound treatment 0.0093 0.0093 1.26 0.0113 0.0113 1.65 2.058 0.9911 1217422 TimTec1_006368 CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc3CCC(C)Cc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B11 compound treatment 0.0053 0.0053 0.72 0.0063 0.0063 0.92 1.1585 0.9924 3088515 TimTec1_006369 OC(=O)/C(=C\c1cccs1)/c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B12 compound treatment 0.008 0.008 1.08 0.008 0.008 1.17 1.5926 0.9993 1183980 TimTec1_006370 CN1C(C(=C(O)C1=O)C(=O)c2ccc(C)cc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B13 compound treatment 0.0483 0.0483 6.54 0.0403 0.0403 5.89 8.7874 0.9986 1620531 TimTec1_006371 CCc1nc(N)c(C#N)c(c1C)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B14 compound treatment 0.0093 0.00931 1.26 0.0063 0.00626 0.91 1.5382 0.9876 3212929 TimTec1_006372 CCCCn1c2nc(cn2c3ccccc13)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B15 compound treatment 0.0063 0.00631 0.85 0.0043 0.00425 0.62 1.0434 0.9877 1922330 TimTec1_006373 COC(=O)CCS(=O)(=O)c1ccc(Br)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B16 compound treatment 0.0093 0.0093 1.26 0.0253 0.0253 3.7 3.5044 0.8974 3088518 TimTec1_006374 Clc1ccc(cc1)c2cn3ccccc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B17 compound treatment 0.0103 0.0103 1.39 0.0113 0.0113 1.65 2.1537 0.9965 1683391 TimTec1_006375 Clc1ccc(cc1Cl)N2Cc3ccccc3C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B18 compound treatment 0.0513 0.0513 6.95 0.0423 0.0423 6.18 9.2812 0.9983 1131054 TimTec1_006376 Nc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)c(O)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B19 compound treatment 0.0083 0.00831 1.13 0.0063 0.00625 0.91 1.4414 0.9946 1106472 TimTec1_006377 COC(=O)c1ccc(C)c(c1)N(CCO)CCO 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B20 compound treatment -0.0057 -0.00569 -0.77 -0.0027 -0.00275 -0.4 -0.8286 -0.954 3088521 TimTec1_006378 c1sc(nc1c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B21 compound treatment 0.0063 0.00631 0.85 0.0083 0.00825 1.21 1.4566 0.9858 1414393 TimTec1_006379 COc1cc2CCN(Cc2cc1OC)C(=O)c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B22 compound treatment 0.0493 0.0493 6.67 0.0523 0.0523 7.64 10.1229 0.9977 3088523 TimTec1_006380 CC(C)COc1ccc2[nH]c3CCCc3c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B23 mock treatment 0.0013 0.00131 0.18 -8.0E-4 -7.5E-4 -0.11 0.0482 0.2307 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 B24 positive control -0.0897 -0.0897 -12.14 -0.0867 -0.0867 -12.67 -17.5438 -0.9998 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C01 compound treatment 0.0063 0.00631 0.85 0.0073 0.00725 1.06 1.3533 0.9943 3212930 TimTec1_006381 CCn1c(=O)n(CC)c2cc(ccc12)S(=O)(=O)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C02 compound treatment 0.0063 0.00631 0.85 0.0063 0.00625 0.91 1.25 0.9995 3088525 TimTec1_006382 CC1(C)OC(=O)N(CC(=O)Nc2ccc(F)cc2)C1(C)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C03 compound treatment 0.0463 0.0463 6.27 0.0483 0.0483 7.06 9.4225 0.9983 3212931 TimTec1_006383 Fc1ccc(cc1)c2cn3c(c(nc3[nH]2)c4ccccc4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C04 compound treatment 0.0133 0.0133 1.8 0.0153 0.0153 2.24 2.8541 0.9943 3212932 TimTec1_006384 COCC(=O)Nc1ccc(CC#N)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C05 compound treatment 0.0013 0.00131 0.18 -0.0027 -0.00275 -0.4 -0.1585 -0.3607 3212933 TimTec1_006385 Cc1ccc(cc1)c2nn(CC(=O)Nc3cccnc3)c(=O)c4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C06 compound treatment 0.0083 0.00831 1.13 0.0083 0.00825 1.21 1.6481 0.9994 3087470 TimTec1_006386 CC1CN(CC(C)O1)C(=O)c2scc3OCCOc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C07 compound treatment -0.0617 -0.0617 -8.35 -0.0597 -0.0597 -8.72 -12.074 -0.9998 3212934 TimTec1_006387 O=C(OCc1ccccc1)c2cccc(c2)c3nnn(Cc4ccccc4)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C08 compound treatment -0.0207 -0.0207 -2.8 -0.0127 -0.0127 -1.86 -3.2934 -0.98 3087472 TimTec1_006388 COc1ccc(cc1)C(=O)Oc2c(C)cc(cc2C)C(O)(C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C09 compound treatment 0.0073 0.00731 0.99 0.0063 0.00625 0.91 1.3457 0.9992 3212935 TimTec1_006389 NC(=O)c1cccc(c1)S(=O)(=O)N2CC(CC2=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C10 compound treatment 0.0093 0.00931 1.26 0.0093 0.00926 1.35 1.8481 0.9994 3087474 TimTec1_006390 NN(C(=O)N)c1nc(nc(n1)N2CCCCC2)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C11 compound treatment 0.0043 0.0043 0.58 0.0013 0.0013 0.19 0.5462 0.8915 3212936 TimTec1_006391 Clc1ccc2[nH]c(=O)c(N3CCCC3)c(c4ccccc4)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C12 compound treatment 0.0093 0.00931 1.26 0.0092 0.00925 1.35 1.8471 0.9994 3212937 TimTec1_006392 CCOC(=O)c1c(N)nn(C(=O)CC)c1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C13 compound treatment 0.0023 0.0023 0.31 0.0043 0.0043 0.63 0.6647 0.9477 2103793 TimTec1_006393 COc1ccc(/C=C/C(=O)\C=C\c2ccc(OC)cc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C14 compound treatment 0.0263 0.0263 3.56 0.0103 0.0103 1.5 3.582 0.9266 3087477 TimTec1_006394 Cc1ccc2c(C)c(c3ccccc3)c(=O)oc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C15 compound treatment 0.0063 0.00631 0.85 0.0073 0.00725 1.06 1.3533 0.9943 3212938 TimTec1_006395 CCOC(=O)C1C(CC(=CC1=O)N2CCOCC2)c3cccc(OC)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C16 compound treatment 0.0073 0.0073 0.99 0.0073 0.0073 1.07 1.4532 0.9993 3087479 TimTec1_006396 Cc1c(CC(=O)O)c(=O)oc2c(O)c(O)ccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C17 compound treatment 0.0163 0.0163 2.21 0.0183 0.0183 2.67 3.4512 0.9955 3212939 TimTec1_006397 COc1cc2c(cc1NS(=O)(=O)c3ccc(cc3)N4CCCC4=O)oc5ccccc52 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C18 compound treatment 0.0083 0.00831 1.13 0.0073 0.00725 1.06 1.5448 0.9995 1047503 TimTec1_006398 OC(=O)c1ccccc1C(=O)c2ccc(Br)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C19 compound treatment 0.0015 0.0015 0.2 0.008 0.008 1.17 0.9704 0.8179 3212940 TimTec1_006399 COc1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)Nc4cc(OC)c(OC)cc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C20 compound treatment 0.0053 0.0053 0.72 0.0043 0.0043 0.63 0.9518 0.9978 1299646 TimTec1_006400 Cc1ccc(cc1)C(=O)Nc2ccc(Cl)cn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C21 compound treatment 0.0083 0.00831 1.13 0.0092 0.00925 1.35 1.7514 0.9959 3087483 TimTec1_006401 CCN1C(=O)OC(C)(CCc2ccccc2)C1(C)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C22 compound treatment 0.0063 0.0063 0.85 0.0083 0.00829 1.21 1.4598 0.9853 1518127 TimTec1_006402 CC(NC(=O)Cc1ccc(Br)cc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C23 mock treatment -7.0E-4 -6.86E-4 -0.09 -8.0E-4 -7.5E-4 -0.11 -0.1431 -0.9966 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 C24 positive control -0.0897 -0.0897 -12.14 -0.0897 -0.0897 -13.11 -17.8538 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D01 compound treatment 0.0263 0.0263 3.56 0.0213 0.0213 3.11 4.7184 0.9977 1621697 TimTec1_006403 Clc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc4ccc(Cl)cc4)n2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D02 compound treatment -0.0277 -0.0277 -3.75 -0.0287 -0.0287 -4.19 -5.6165 -0.9984 1652889 TimTec1_006404 CC(C)COc1ccc(cc1)C(O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D03 compound treatment 0.0093 0.0093 1.26 0.0043 0.0043 0.63 1.3347 0.9484 3211230 TimTec1_006405 COc1ccc(/C=N/c2c(nc3ccccn23)c4ccco4)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D04 compound treatment 0.0033 0.00331 0.45 0.0083 0.00825 1.21 1.1694 0.9093 1434704 TimTec1_006406 OC(=O)c1ccc(CN2CCCCC2)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D05 compound treatment -0.0037 -0.00369 -0.5 -0.0047 -0.00475 -0.69 -0.8437 -0.9869 3087486 TimTec1_006407 CCCCc1ccc(NC(=O)C(C)CC)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D06 compound treatment 0.0283 0.0283 3.83 0.0293 0.0293 4.28 5.7364 0.9985 1411188 TimTec1_006408 CCOc1ccc(NC(=O)c2c3CCCCc3nc4ccccc24)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D07 compound treatment 0.0033 0.00331 0.45 0.0032 0.00325 0.47 0.6529 0.9996 1481913 TimTec1_006409 CCOC(=O)C(Cc1ccccc1)C(=O)Nc2ccccc2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D08 compound treatment 0.0013 0.00131 0.18 0.0053 0.00525 0.77 0.668 0.8484 3211231 TimTec1_006410 COC(=O)CSc1cc(C)nc(N)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D09 compound treatment -0.0107 -0.0107 -1.45 -0.0137 -0.0137 -2.0 -2.4394 -0.9874 1332614 TimTec1_006411 CN(C)CCOC(=O)c1sc2ccccc2c1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D10 compound treatment 0.0393 0.0393 5.32 0.0393 0.0393 5.74 7.8226 0.9993 1699312 TimTec1_006412 CC(=O)Nc1sc2CCCCCc2c1C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D11 compound treatment 0.0043 0.0043 0.58 0.0013 0.0013 0.19 0.5462 0.8915 1281983 TimTec1_006413 COc1cc(N)ccc1NC(=O)c2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D12 compound treatment 0.0083 0.0083 1.12 0.0043 0.0043 0.63 1.239 0.9622 3211232 TimTec1_006414 Brc1ccc(cc1)c2cc3-c4ccccc4CCn3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D13 compound treatment -0.008 -0.008 -1.08 0.032 0.032 4.68 2.5405 0.5294 1235800 TimTec1_006415 N(c1ccccc1)c2nc(nc3ccccc23)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D14 compound treatment 0.0063 0.00631 0.85 0.0092 0.00925 1.35 1.5599 0.9756 1261113 TimTec1_006416 OC(=O)C1CCCCC1C(=O)N2CCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D15 compound treatment -0.0882 -0.0882 -11.94 -0.0877 -0.0877 -12.81 -17.5035 -0.9994 1120499 TimTec1_006417 O=C(CCN1Cc2ccccc2C1)c3ccc4OCCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D16 compound treatment 0.0063 0.0063 0.85 0.0103 0.0103 1.5 1.6675 0.9639 3211233 TimTec1_006418 Cc1ccc(NC2=CC(=O)CC(C2)c3ccc(Cl)cc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D17 compound treatment -0.0127 -0.0127 -1.72 -0.0087 -0.00874 -1.28 -2.1185 -0.9893 1314383 TimTec1_006419 O=C(COc1ccc2ccccc2c1)N3CCNCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D18 compound treatment 0.0043 0.0043 0.58 0.0053 0.0053 0.77 0.9594 0.9901 3211234 TimTec1_006420 CC(=O)N/C(=C/c1ccccc1)/C(=O)Nc2ccc(C)c(C)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D19 compound treatment -0.0227 -0.0227 -3.07 -0.0217 -0.0217 -3.17 -4.4147 -0.9999 1461637 TimTec1_006421 CCC1C(NC(CC1(O)CC=C)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D20 compound treatment -0.0917 -0.0917 -12.41 -0.0907 -0.0907 -13.25 -18.1485 -0.9995 1679474 TimTec1_006422 CC1=C(CC(=C(C)N1)C(=O)c2ccccc2)C(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D21 compound treatment 3.0E-4 3.02E-4 0.04 0.0053 0.0053 0.77 0.5765 0.7435 1577332 TimTec1_006423 CC1(C)Cc2nc(N3CCCC3)c(C#N)cc2CO1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D22 compound treatment 0.0063 0.00631 0.85 0.0063 0.00625 0.91 1.25 0.9995 3088079 TimTec1_006424 CN(C)C(=O)CCSc1ccc(Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D23 mock treatment -0.0017 -0.00169 -0.23 0.0013 0.00125 0.18 -0.0324 -0.1107 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 D24 positive control -0.0887 -0.0887 -12.01 -0.0877 -0.0877 -12.81 -17.5514 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E01 compound treatment 0.0033 0.00331 0.45 0.0043 0.00425 0.62 0.7562 0.9872 3211235 TimTec1_006425 Cc1nc(C)c(C(=O)O)c(c2ccc(F)cc2)c1C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E02 compound treatment 3.0E-4 3.02E-4 0.04 3.0E-4 3.0E-4 0.04 0.06 0.9994 3088081 TimTec1_006426 CCOc1nc(C)nc2n(C)c(=S)sc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E03 compound treatment 0.0053 0.00531 0.72 0.0032 0.00325 0.47 0.8443 0.9797 3088082 TimTec1_006427 CC(C)(C)C(N)Cn1ccnc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E04 compound treatment 0.0033 0.00331 0.45 0.0043 0.00425 0.62 0.7562 0.9872 3211236 TimTec1_006428 NC(=O)c1cc2ccccc2nc1C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E05 compound treatment 0.0043 0.00431 0.58 0.0032 0.00325 0.47 0.7486 0.9947 1461983 TimTec1_006429 CC(C)NC(=S)N1CCC(Cc2ccccc2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E06 compound treatment 0.0243 0.0243 3.29 0.0263 0.0263 3.84 5.0436 0.997 3211237 TimTec1_006430 CC12CCC3C(CC=C4CC(O)CCC34C)C2C/C(=C\c5ccc(cc5)C(F)(F)F)/C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E07 compound treatment 0.0253 0.0253 3.43 0.0213 0.0213 3.11 4.6227 0.9989 3088086 TimTec1_006431 CCOC(=O)Cn1nnc(n1)c2ccc(OCc3ccccc3F)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E08 compound treatment 0.0033 0.00331 0.45 0.0032 0.00325 0.47 0.6529 0.9996 3088087 TimTec1_006432 CC(=O)Oc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E09 compound treatment 0.003 0.003 0.41 0.0023 0.0023 0.34 0.525 0.9955 3211238 TimTec1_006433 COC(=O)/N=c/1\[cH-][n+](no1)c2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E10 compound treatment 0.0113 0.0113 1.53 0.0113 0.0113 1.65 2.2494 0.9993 3088089 TimTec1_006434 N#Cc1c(SCc2nc3ccccc3[nH]2)nc(cc1c4ccco4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E11 compound treatment 3.0E-4 3.02E-4 0.04 0.0053 0.0053 0.77 0.5765 0.7435 1643293 TimTec1_006435 S=C(Nc1cccnc1)N2CCc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E12 compound treatment 0.0033 0.00331 0.45 0.0032 0.00325 0.47 0.6529 0.9996 3211239 TimTec1_006436 CCS(=O)(=O)c1nnnn1c2ccccc2S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E13 compound treatment 0.0063 0.00631 0.85 0.0033 0.0033 0.48 0.9452 0.9633 3088092 TimTec1_006437 CC1Cc2scc[n+]2-c3ccccc3N1C=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E14 compound treatment 0.0243 0.0243 3.29 0.0303 0.0303 4.43 5.4568 0.9893 3211240 TimTec1_006438 Cc1c(c2ccc(Br)cc2)c(=O)oc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E15 compound treatment 0.0113 0.0113 1.53 0.0053 0.00525 0.77 1.6243 0.949 1314711 TimTec1_006439 Oc1cccc(NC(=S)Nc2cccnc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E16 compound treatment -0.0037 -0.0037 -0.5 -0.0017 -0.0017 -0.25 -0.5296 -0.9477 3088158 TimTec1_006440 CCC(=O)c1cc(N)ccc1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E17 compound treatment 0.0043 0.00431 0.58 0.0063 0.00625 0.91 1.0585 0.9766 3088160 TimTec1_006441 COC(=O)C(NS(=O)(=O)c1ccc(cc1)N2CCCC2=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E18 compound treatment 0.0103 0.0103 1.39 0.0073 0.0073 1.07 1.7404 0.9912 1280834 TimTec1_006442 O=C(c1ccc2[nH]c(=O)oc2c1)c3ccc4[nH]c(=O)oc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E19 compound treatment 0.0043 0.00431 0.58 0.0053 0.00525 0.77 0.9552 0.9909 3088162 TimTec1_006443 Cc1cn(CCOc2ccc(Cl)cc2)c(=O)[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E20 compound treatment 0.0283 0.0283 3.83 0.0383 0.0383 5.6 6.6663 0.9829 1786935 TimTec1_006444 COc1ccc2nc(C)cc(SCC(=O)c3ccc(Cl)cc3)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E21 compound treatment 0.0013 0.00131 0.18 0.0032 0.00325 0.47 0.4614 0.9101 3088165 TimTec1_006445 CCn1c2sc(C)nc2c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E22 compound treatment 0.0093 0.0093 1.26 0.0083 0.0083 1.21 1.748 0.9998 1187778 TimTec1_006446 CCc1ccccc1NC(=O)Cc2ccc(Br)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E23 mock treatment -7.0E-4 -6.87E-4 -0.09 -8.0E-4 -7.5E-4 -0.11 -0.1433 -0.9967 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 E24 positive control -0.0887 -0.0887 -12.01 -0.0897 -0.0897 -13.11 -17.758 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F01 compound treatment 0.0033 0.00331 0.45 0.0043 0.00425 0.62 0.7562 0.9872 1527015 TimTec1_006447 CC(C)Nc1nc(NC(C)C)nc(Nn2cnnc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F02 compound treatment 0.0023 0.00231 0.31 0.0032 0.00325 0.47 0.5571 0.9796 3088167 TimTec1_006448 OC(=O)c1ccccc1C(=O)NCCCn2ccnc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F03 compound treatment -0.002 -0.002 -0.27 -0.002 -0.002 -0.29 -0.3978 -0.9992 1774253 TimTec1_006449 CC(=C)C1Cc2cc3ccc(=O)oc3cc2O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F04 compound treatment 0.0063 0.0063 0.85 0.0113 0.0113 1.65 1.7708 0.9528 1327284 TimTec1_006450 O=C(Nc1ccc(cc1)c2csc(n2)c3ccccc3)c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F05 compound treatment 0.0113 0.0113 1.53 0.0133 0.0133 1.94 2.456 0.993 3211241 TimTec1_006451 CCC(C)(C)C(=O)NC(c1ccccc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F06 compound treatment 0.0183 0.0183 2.48 0.0173 0.0173 2.53 3.5394 1.0 1238234 TimTec1_006452 Cc1cc(C)n(n1)c2cc(Nc3ccc(C)cc3)nc(n2)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F07 compound treatment -7.0E-4 -6.87E-4 -0.09 -0.0018 -0.00175 -0.26 -0.2466 -0.9063 1039376 TimTec1_006453 CCOC(=O)CNc1cccc(c1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F08 compound treatment 0.0043 0.0043 0.58 0.0063 0.00629 0.92 1.0617 0.9758 1251321 TimTec1_006454 Oc1c(C(=O)NCc2cccnc2)c(=O)n(CC=C)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F09 compound treatment -0.0327 -0.0327 -4.43 -0.0267 -0.0267 -3.9 -5.8885 -0.998 3211242 TimTec1_006455 OC(CC#CCN1CCCC1)(C2CCCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F10 compound treatment -0.0137 -0.0137 -1.85 -0.0147 -0.0147 -2.15 -2.8299 -0.9973 1460065 TimTec1_006456 COc1ccc(OCc2nc3ccccc3n2CC(C)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F11 compound treatment 0.0023 0.00231 0.31 0.0053 0.00525 0.77 0.7638 0.9219 1200425 TimTec1_006457 CC(=O)N1NC(CC1c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F12 compound treatment 0.0085 0.0085 1.15 0.0023 0.0023 0.34 1.0515 0.8769 1370319 TimTec1_006458 C=CCn1c(=O)c2c3CCCCc3sc2[nH]c1=S 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F13 compound treatment 0.0123 0.0123 1.67 0.0033 0.0033 0.48 1.5186 0.8759 3211243 TimTec1_006459 Cc1cc(Oc2ccccc2)nc(n1)c3ccc(Br)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F14 compound treatment 0.0513 0.0513 6.95 0.0363 0.0363 5.3 8.6613 0.9911 1175134 TimTec1_006460 Nc1nc(cs1)c2ccc(OCc3ccc(Br)cc3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F15 compound treatment 0.005 0.005 0.68 0.004 0.004 0.58 0.8921 0.9973 3088175 TimTec1_006461 COc1ccc(cc1)[S+]2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F16 compound treatment 0.0123 0.0123 1.67 0.0073 0.00725 1.06 1.9267 0.9761 1456348 TimTec1_006462 O=C(N1CCOCC1)C2(CC3CC4C2)CC(C3)CC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F17 compound treatment 0.0043 0.00431 0.58 0.0053 0.00525 0.77 0.9552 0.9909 1618640 TimTec1_006463 Cc1sc2ncnc(NCc3cccnc3)c2c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F18 compound treatment 0.0063 0.00631 0.85 0.0092 0.00925 1.35 1.5599 0.9756 1467012 TimTec1_006464 COc1ccc(NC(=O)C2CCCCN2N)cc1OCC(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F19 compound treatment 0.0233 0.0233 3.15 0.0363 0.0363 5.3 5.981 0.9692 1706198 TimTec1_006465 CCC(=O)N1C(CC2CC=C(C)C2(C)C)C3=C(CC(C)(C)CC3=O)Nc4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F20 compound treatment 0.0023 0.00231 0.31 0.0032 0.00325 0.47 0.5571 0.9796 1345040 TimTec1_006466 CCN(CC)c1ccc2cc(c3nnc(o3)c4cccnc4)c(=O)oc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F21 compound treatment 0.0033 0.00331 0.45 0.0053 0.00525 0.77 0.8595 0.9673 1688068 TimTec1_006467 NC(=O)c1ccccc1NC(=O)CCC(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F22 compound treatment 0.0053 0.00531 0.72 0.0063 0.00625 0.91 1.1543 0.993 3248073 TimTec1_006468 Cc1n[nH]c(C)c1[C@]2(C[C@H]3C[C@H]4C[C@H](C3)C2)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F23 mock treatment 0.0013 0.00131 0.18 -0.0027 -0.00275 -0.4 -0.1585 -0.3607 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 F24 positive control -0.0907 -0.0907 -12.28 -0.0897 -0.0897 -13.11 -17.9495 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G01 compound treatment 0.0033 0.00331 0.45 0.0022 0.00225 0.33 0.5496 0.9883 3211441 TimTec1_006469 CCn1c(=O)n(CC)c2cc(ccc12)S(=O)(=O)N3CCc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G02 compound treatment 0.0253 0.0253 3.43 0.0293 0.0293 4.28 5.4492 0.9939 3088256 TimTec1_006470 Fc1ccc(OC(=O)c2nsc(Cl)c2Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G03 compound treatment -0.0187 -0.0187 -2.53 -0.0157 -0.0157 -2.29 -3.4119 -0.9988 3211442 TimTec1_006471 CC(C)(C)C(CN1CCCC1)OC(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G04 compound treatment -0.0097 -0.00969 -1.31 -0.0098 -0.00975 -1.42 -1.9347 -0.9991 3088258 TimTec1_006472 NC(=N)NC(=N)N1N=CCC1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G05 compound treatment 0.0043 0.00431 0.58 0.0053 0.00525 0.77 0.9552 0.9909 3211443 TimTec1_006473 Cc1ccc(cc1)C(=O)OCC2OC3OC(C)(C)OC3C2O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G06 compound treatment 0.0093 0.00931 1.26 0.0063 0.00625 0.91 1.5372 0.9875 3211444 TimTec1_006474 NS(=O)(=O)c1ccc(cc1)S(=O)(=O)NCC(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G07 compound treatment -0.0067 -0.00669 -0.91 -0.0107 -0.0107 -1.56 -1.7456 -0.9663 1310353 TimTec1_006475 S=C(NC1CCCCCCC1)Nc2cccnc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G08 compound treatment 0.0053 0.00531 0.72 0.0022 0.00225 0.33 0.741 0.9371 3088261 TimTec1_006476 CC(=O)Oc1ccc(C)cc1C(O)(C(F)(F)F)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G09 compound treatment -0.0267 -0.0267 -3.61 -0.0297 -0.0297 -4.34 -5.6241 -0.9959 3211445 TimTec1_006477 CSC1=NC(C)(C)CC2(CC(c3cccs3)c4ccc(O)c(O)c4O2)N1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G10 compound treatment 0.0043 0.0043 0.58 0.0053 0.0053 0.77 0.9594 0.9901 3088263 TimTec1_006478 Cc1cc(=O)[nH]c2n(nc(O)c12)C3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G11 compound treatment 0.0103 0.0103 1.39 0.0133 0.0133 1.94 2.3603 0.9868 3211446 TimTec1_006479 CCCN(CC1CC1)C(=S)Nc2cccc(C)c2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G12 compound treatment 0.0043 0.0043 0.58 0.0053 0.00529 0.77 0.9584 0.9903 3088265 TimTec1_006480 OC(=O)c1cc(=O)c2cc(Br)ccc2o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G13 compound treatment -0.0217 -0.0217 -2.94 -0.0247 -0.0247 -3.61 -4.6289 -0.9948 3211447 TimTec1_006481 CCOc1cc2CNC(c3cccn3-c2cc1OCC)c4c(O)cccc4OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G14 compound treatment 3.0E-4 3.02E-4 0.04 3.0E-4 3.0E-4 0.04 0.06 0.9994 1098644 TimTec1_006482 C=CCOc1ccc2ccc(=O)oc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G15 compound treatment 0.0063 0.00631 0.85 0.0053 0.00525 0.77 1.1467 0.9985 3211448 TimTec1_006483 O=C(Cc1ccccc1)N2CCN(CC2)c3nc4ccccc4o3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G16 compound treatment 0.0363 0.0363 4.91 0.0263 0.0263 3.84 6.1923 0.9926 1202156 TimTec1_006484 CCC(C)n1ncn(c2ccc(cc2)N3CCN(CC3)c4ccc(OC)cc4)c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G17 compound treatment 0.0283 0.0283 3.83 0.0313 0.0313 4.57 5.9431 0.9961 3088269 TimTec1_006485 CC1CCc2c(C1)sc3nc(SCc4nc(no4)c5ccccc5)n(C)c(=O)c23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G18 compound treatment 0.009 0.009 1.22 0.008 0.008 1.17 1.6883 0.9998 3211449 TimTec1_006486 COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G19 compound treatment 0.0133 0.0133 1.8 0.0073 0.00729 1.07 2.0266 0.9686 3211450 TimTec1_006487 CCNc1nc(NCC)n2c(SCC(=O)c3cccs3)nnc2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G20 compound treatment -0.0017 -0.00169 -0.23 0.0022 0.00225 0.33 0.0709 0.1772 3088271 TimTec1_006488 Cc1ccc(SCC(=O)Nc2ccc(C)cc2C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G21 compound treatment -0.0547 -0.0547 -7.4 -0.0517 -0.0517 -7.55 -10.5774 -1.0 3211451 TimTec1_006489 Fc1ccc(NC2=CC(CC2=O)N3CCCCC3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G22 compound treatment -0.0067 -0.00669 -0.91 -0.0057 -0.00575 -0.84 -1.2342 -0.9993 1498860 TimTec1_006490 C(C1Cc2ccccc2O1)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G23 mock treatment 3.0E-4 3.13E-4 0.04 0.0013 0.00125 0.18 0.1591 0.8484 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 G24 positive control -0.0897 -0.0897 -12.14 -0.0897 -0.0897 -13.11 -17.8538 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H01 compound treatment -0.0077 -0.00769 -1.04 -0.0087 -0.00874 -1.28 -1.6389 -0.9948 1353778 TimTec1_006491 CCOC(=O)CC1(CCOC(C)(C)C1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H02 compound treatment -0.0067 -0.00669 -0.91 -0.0047 -0.00475 -0.69 -1.1309 -0.9914 1342963 TimTec1_006492 CN1CCC2(CCN(Cc3ccccc3)C2)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H03 compound treatment -0.0217 -0.0217 -2.94 -0.0247 -0.0247 -3.61 -4.6289 -0.9948 3211452 TimTec1_006493 Cc1cc(nc(c1C)c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H04 compound treatment -0.029 -0.029 -3.93 -0.025 -0.025 -3.65 -5.3587 -0.9994 1735148 TimTec1_006494 Cc1cccc(Nc2cc(C)nc3ccccc23)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H05 compound treatment 0.0163 0.0163 2.21 0.0193 0.0193 2.82 3.5546 0.9926 3088347 TimTec1_006495 CCOC(=O)c1c(C)n(C)c2ccc(OCC)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H06 compound treatment 0.0453 0.0453 6.13 0.0333 0.0333 4.87 7.777 0.9934 3211453 TimTec1_006496 FC(F)(F)C1CC(Nc2c(cnn12)C(=O)Nc3cccc4ccccc34)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H07 compound treatment -0.0287 -0.0287 -3.88 -0.0267 -0.0267 -3.9 -5.5056 -1.0 1313366 TimTec1_006497 CCOc1ccc(CNC2CCCc3ccccc23)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H08 compound treatment -0.0017 -0.0017 -0.23 0.0013 0.0013 0.19 -0.0282 -0.0945 3211454 TimTec1_006498 NC1=C(C#N)C(C(=C(N)S1)C#N)c2ccccc2F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H09 compound treatment 0.0043 0.0043 0.58 0.0032 0.00325 0.47 0.7476 0.9949 1379894 TimTec1_006499 CC(=O)Nc1cccc(c1)c2nc3ccccc3[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H10 compound treatment -0.0447 -0.0447 -6.05 -0.0417 -0.0417 -6.09 -8.587 -1.0 3088351 TimTec1_006500 COc1ccc(cc1)c2c(C)oc3ccc(C)cc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H11 compound treatment -0.0057 -0.0057 -0.77 -0.0057 -0.0057 -0.83 -1.1343 -0.9993 1710850 TimTec1_006501 CCCc1cc(O)c2c(C)cc(=O)oc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H12 compound treatment -7.0E-4 -6.87E-4 -0.09 0.0013 0.00125 0.18 0.0633 0.309 3211455 TimTec1_006502 Cc1ccc(cc1)C(=O)NCCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H13 compound treatment 0.102 0.102 13.81 0.0947 0.0947 13.84 19.5482 1.0 1733570 TimTec1_006503 Cc1ccc(Nc2nnc(c3ccccc3)c4ccccc24)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H14 compound treatment -0.0267 -0.0267 -3.61 -0.0177 -0.0177 -2.59 -4.3843 -0.9865 1118121 TimTec1_006504 CC1(C)CC(=C(CC2C(=O)CC(C)(C)CC2=O)C(=O)C1)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H15 compound treatment 0.0043 0.00431 0.58 0.0043 0.00426 0.62 0.8529 0.9995 1591866 TimTec1_006505 O=S1(=O)CCC(C1)NC2CCS(=O)(=O)C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H16 compound treatment 0.0043 0.00431 0.58 0.0053 0.00525 0.77 0.9552 0.9909 3088354 TimTec1_006506 CC(C)(C)S(=O)(=O)c1ccc2ccccc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H17 compound treatment 0.0033 0.0033 0.45 0.0053 0.0053 0.77 0.8637 0.9659 1442109 TimTec1_006507 CCC1C(=C(NC2=C1C(=O)CC(C)(C)C2)SC)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H18 compound treatment -0.0127 -0.0127 -1.72 -0.0137 -0.0137 -2.0 -2.6309 -0.9971 1161095 TimTec1_006508 COc1cccc(CNC2CCCC2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H19 compound treatment 0.0033 0.00331 0.45 0.0043 0.00425 0.62 0.7562 0.9872 1180009 TimTec1_006509 Brc1ccc(o1)C(=O)Nc2cccnc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H20 compound treatment 0.0043 0.00431 0.58 0.0022 0.00225 0.33 0.6453 0.9631 1788667 TimTec1_006510 COCC(C)NC(=O)c1c(C)onc1c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H21 compound treatment 0.0033 0.00331 0.45 0.0053 0.00525 0.77 0.8595 0.9673 1569691 TimTec1_006511 CC(C)CC(=O)NCc1ccc2OCOc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H22 compound treatment 0.0523 0.0523 7.08 0.0583 0.0583 8.52 11.03 0.9958 1573756 TimTec1_006512 OCCNc1nc2-c3ccccc3CC4(CCCCC4)c2c(=O)n1Cc5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H23 mock treatment -7.0E-4 -6.86E-4 -0.09 0.0022 0.00225 0.33 0.1668 0.4884 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 H24 positive control -0.0897 -0.0897 -12.14 -0.0907 -0.0907 -13.25 -17.9571 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I01 compound treatment 0.0013 0.00131 0.18 0.0043 0.00425 0.62 0.5647 0.8743 3211456 TimTec1_006513 NC(=O)C(Cc1ccccc1)NC(=O)c2ccccc2Sc3ccccc3C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I02 compound treatment -0.0047 -0.0047 -0.64 0.0023 0.0023 0.34 -0.212 -0.2948 3088358 TimTec1_006514 N#Cc1ccc(CSc2nnc(c3cccs3)n2c4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I03 compound treatment 0.0053 0.00531 0.72 0.0043 0.00425 0.62 0.9476 0.9973 3088360 TimTec1_006515 CCN(Cc1ccccc1)C(=O)CSc2nc(C)cc3COC(=O)c32 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I04 compound treatment 0.0023 0.00231 0.31 0.0032 0.00325 0.47 0.5571 0.9796 3211457 TimTec1_006516 CC1(C)OCC(O1)C2OC(=O)C3OC(C)(C)OC23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I05 compound treatment 0.0203 0.0203 2.75 0.0223 0.0223 3.26 4.2474 0.9964 3211458 TimTec1_006517 Cc1ccc2ncc(cc2c1)c3ccc4c(N)c(C)ccc4n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I06 compound treatment -0.0647 -0.0647 -8.76 -0.0627 -0.0627 -9.16 -12.6711 -0.9997 3088362 TimTec1_006518 CN1C(=O)N(C)C(=O)C(C2CCC3OCC2O3)(C4CCC5OCC4O5)C1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I07 compound treatment 0.0113 0.0113 1.53 0.0163 0.0163 2.38 2.766 0.9771 3211459 TimTec1_006519 COc1ccc(cc1)C2N(C(=O)C32CCCC3)c4ccc(OC)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I08 compound treatment 0.0023 0.00231 0.31 0.0032 0.00325 0.47 0.5571 0.9796 3088364 TimTec1_006520 CCOC(=O)C1CNC(=S)NC1(C)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I09 compound treatment -0.0177 -0.0177 -2.4 -0.0177 -0.0177 -2.59 -3.5228 -0.9993 3211538 TimTec1_006521 CC1(C)CC2(CC(c3ccccc3F)c4cc(Cl)c(O)cc4O2)NC(=S)N1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I10 compound treatment 0.0083 0.00831 1.13 0.0083 0.00825 1.21 1.6481 0.9994 3211539 TimTec1_006522 CC1(C)Cc2c(CS1)c(nc3sc4c(Cl)nnnc4c23)N5CCOCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I11 compound treatment -0.0027 -0.00269 -0.36 -0.0018 -0.00175 -0.26 -0.4381 -0.9851 3088367 TimTec1_006523 CCNCC1Cc2ccccc2O1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I12 compound treatment 0.0063 0.0063 0.85 0.0093 0.0093 1.36 1.5641 0.9749 3088369 TimTec1_006524 Cc1ccc2oc(cc(=O)c2c1)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I13 compound treatment 0.0153 0.0153 2.07 0.0143 0.0143 2.09 2.9423 1.0 3211540 TimTec1_006525 CN(C)c1nc(nc2n(c3ccccc3)c(=S)sc12)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I14 compound treatment 0.0213 0.0213 2.88 0.0083 0.00829 1.21 2.8957 0.9258 3088443 TimTec1_006526 CCOc1cc(=O)oc2ccc(Cl)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I15 compound treatment 0.0203 0.0203 2.75 0.0323 0.0323 4.72 5.2806 0.9669 1518517 TimTec1_006527 CCCN(CC1CC1)C(=S)Nc2ccc(OCC)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I16 compound treatment 0.0013 0.00131 0.18 0.0022 0.00225 0.33 0.3581 0.9583 3211541 TimTec1_006528 COc1ccc(cc1Br)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I17 compound treatment 0.0053 0.00531 0.72 0.0043 0.00425 0.62 0.9476 0.9973 3211542 TimTec1_006529 OC(=O)CC(N1C(=O)CCC1=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I18 compound treatment 0.006 0.006 0.81 0.004 0.004 0.58 0.9879 0.9869 3088447 TimTec1_006530 COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I19 compound treatment 0.0253 0.0253 3.43 0.0223 0.0223 3.26 4.726 0.9997 1478025 TimTec1_006531 COc1ccc2CN(C(=O)c2c1OC)c3ccc(F)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I20 compound treatment 0.0043 0.00431 0.58 0.0043 0.00425 0.62 0.8519 0.9995 3088449 TimTec1_006532 CNC(=O)CSc1ccc(Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I21 compound treatment 0.0033 0.00331 0.45 0.0013 0.00125 0.18 0.4462 0.9216 1596437 TimTec1_006533 S=C(NCCN1CCOCC1)Nc2ccc(C#N)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I22 compound treatment 0.0053 0.00531 0.72 0.0063 0.00625 0.91 1.1543 0.993 1592947 TimTec1_006534 OC(=O)c1oc2ccccc2c1CSc3ccccn3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I23 mock treatment 0.0023 0.00231 0.31 0.0022 0.00225 0.33 0.4538 0.9997 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 I24 positive control -0.0907 -0.0907 -12.28 -0.0907 -0.0907 -13.25 -18.0528 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J01 compound treatment 0.0043 0.00431 0.58 0.0013 0.0013 0.19 0.5471 0.8912 1534128 TimTec1_006535 CCCCC1CCC(CC1)C(=O)OCC(=O)c2ccc(Br)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J02 compound treatment 0.0053 0.00531 0.72 0.0083 0.00825 1.21 1.3609 0.9695 1169194 TimTec1_006536 O=C(CSc1nsc(SCC(=O)N2CCCCC2)c1C#N)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J03 compound treatment 0.0063 0.00631 0.85 0.0053 0.00525 0.77 1.1467 0.9985 1496370 TimTec1_006537 COc1ccc(OCC(=O)NCC(=O)O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J04 compound treatment 0.0543 0.0543 7.35 0.0473 0.0473 6.91 10.085 0.9995 1291245 TimTec1_006538 CCOc1ccc2NC(C3CC=CC3c2c1)c4ccc(cc4)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J05 compound treatment 0.0063 0.00631 0.85 0.0083 0.00825 1.21 1.4566 0.9858 3088453 TimTec1_006539 OC(=O)C1C(C2OC1C=C2)C(=O)Nc3cccc(c3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J06 compound treatment -0.0107 -0.0107 -1.45 -0.0067 -0.0067 -0.98 -1.7162 -0.9818 1271879 TimTec1_006540 O=C(Cc1cccs1)Nc2nc(cs2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J07 compound treatment 3.0E-4 3.13E-4 0.04 0.0023 0.00229 0.33 0.2665 0.7902 1072955 TimTec1_006541 COc1ccc(cc1)c2cc([nH]n2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J08 compound treatment 0.0093 0.00931 1.26 0.0083 0.00825 1.21 1.7438 0.9997 3211543 TimTec1_006542 COc1cccc(c1)C2CC(n3ncc(C(=O)N4CCCCC4C)c3N2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J09 compound treatment 0.0093 0.00931 1.26 0.0083 0.00825 1.21 1.7438 0.9997 1695584 TimTec1_006543 CC(=CCC(C)(C)C1OCCN1C(=O)c2ccccc2)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J10 compound treatment 0.0043 0.0043 0.58 0.0053 0.0053 0.77 0.9594 0.9901 1201910 TimTec1_006544 Cc1cccc2c(C)cc(SCCC(=O)O)nc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J11 compound treatment 0.0043 0.00431 0.58 0.0092 0.00925 1.35 1.3685 0.9295 1651502 TimTec1_006545 CC(C(=O)Nc1ccccc1)C(=O)Nc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J12 compound treatment 0.0053 0.00531 0.72 0.0083 0.00825 1.21 1.3609 0.9695 1498972 TimTec1_006546 OC(=O)CCCC(=O)Nc1ccc(Cl)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J13 compound treatment -0.0127 -0.0127 -1.72 -0.0077 -0.00774 -1.13 -2.0151 -0.9794 1609094 TimTec1_006547 C(Nc1ccccn1)C2COc3ccccc3O2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J14 compound treatment 0.0043 0.00431 0.58 0.0063 0.00629 0.92 1.0627 0.976 1441843 TimTec1_006548 CCOC(=O)CC(=O)c1c[nH]c2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J15 compound treatment 0.0443 0.0443 6.0 0.0343 0.0343 5.01 7.7846 0.996 1692597 TimTec1_006549 COc1ccc(cc1)c2cc(C)nc(N)c2C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J16 compound treatment 0.0023 0.0023 0.31 0.0022 0.00225 0.33 0.4529 0.9996 1475363 TimTec1_006550 OC1(CC(=O)c2ccc(Cl)cc2)OC(=CC1=O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J17 compound treatment -0.0297 -0.0297 -4.02 -0.0347 -0.0347 -5.07 -6.4279 -0.9934 3088459 TimTec1_006551 CC1=CC(C)(C)N=C(Nc2nc(C)c3cc(C)cc(C)c3n2)N1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J18 compound treatment 0.0103 0.0103 1.39 0.0083 0.00825 1.21 1.8386 0.9974 1438712 TimTec1_006552 CC(C)CC(=O)N1CCN(Cc2cccc(C)c2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J19 compound treatment 0.0063 0.0063 0.85 0.0023 0.00229 0.33 0.8399 0.9165 1215237 TimTec1_006553 O=C(Nc1ccccn1)c2cc3ccccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J20 compound treatment 0.0093 0.0093 1.26 0.0053 0.0053 0.77 1.4381 0.9727 1739248 TimTec1_006554 CC(C)CN(CC(C)C)Cc1c(O)ccc2c(=O)c(coc12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J21 compound treatment -0.0077 -0.0077 -1.04 -0.0167 -0.0167 -2.44 -2.4622 -0.928 3088529 TimTec1_006555 Cc1ccc(C)c(Cc2cc(Cl)ccc2Cl)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J22 compound treatment 0.0655 0.0655 8.87 0.0463 0.0463 6.76 11.0538 0.9911 1779992 TimTec1_006556 COc1ccc2oc(/C=C/N(C)C)c(C(=O)c3ccc(Br)cc3)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J23 mock treatment 0.0033 0.00331 0.45 0.0022 0.00225 0.33 0.5496 0.9883 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 J24 positive control -0.0927 -0.0927 -12.55 -0.0897 -0.0897 -13.11 -18.1409 -0.9998 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K01 compound treatment 0.0103 0.0103 1.39 0.0053 0.00529 0.77 1.5328 0.9612 3088531 TimTec1_006557 CC(=O)Nc1cc(ccc1N2CCN(CC2)c3ccccc3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K02 compound treatment 0.0063 0.00631 0.85 0.0053 0.00525 0.77 1.1467 0.9985 3211545 TimTec1_006558 COc1cc(OC)nc(NC(=O)C(C)C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K03 compound treatment 0.0143 0.0143 1.94 0.0133 0.0133 1.94 2.7432 1.0 3088533 TimTec1_006559 Cc1cc2COC(=O)c2c(SCc3ccc(Cl)cc3)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K04 compound treatment 0.0063 0.0063 0.85 0.0093 0.0093 1.36 1.5641 0.9749 3211546 TimTec1_006560 COc1ccc(cc1)c2nc(no2)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K05 compound treatment -0.0197 -0.0197 -2.67 -0.0177 -0.0177 -2.59 -3.7142 -0.9999 1870743 TimTec1_006561 COc1cc(ccc1OC(C)C)C2NCCc3c2[nH]c4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K06 compound treatment 0.0073 0.00731 0.99 0.0043 0.00425 0.62 1.1391 0.9748 3088535 TimTec1_006562 N#CC(=C1NN=NN1c2ccccc2)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K07 compound treatment 0.0023 0.00231 0.31 0.0073 0.00725 1.06 0.9704 0.8785 3088537 TimTec1_006563 CC1(C)C(OC(=O)C(C)(C)C1=O)c2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K08 compound treatment 0.0053 0.00531 0.72 0.0063 0.00625 0.91 1.1543 0.993 3211547 TimTec1_006564 Cc1ccccc1COc2ccc(cc2)c3nnn[nH]3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K09 compound treatment -0.0137 -0.0137 -1.85 -0.0137 -0.0137 -2.0 -2.7266 -0.9993 3211548 TimTec1_006565 CC1(C)NC(=S)NC(=C1)/C=C/c2ccccc2F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K10 compound treatment 0.0063 0.0063 0.85 0.0063 0.0063 0.92 1.2542 0.9993 3088539 TimTec1_006566 CCC1(C)Cc2c(C#N)c(N)n(c3ccccc3)c(=O)c2CO1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K11 compound treatment 0.0313 0.0313 4.24 0.0413 0.0413 6.03 7.2634 0.985 3211549 TimTec1_006567 CC1(C)Cc2c(ccc3ccccc23)C(=N1)Sc4ccc(N)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K12 compound treatment -0.0067 -0.0067 -0.91 -0.0077 -0.0077 -1.13 -1.4367 -0.9943 3088542 TimTec1_006568 Oc1ccc2c(c3ccccc3)c(c4ccccc4)c(=O)oc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K13 compound treatment -0.0017 -0.00169 -0.23 3.0E-4 2.5E-4 0.04 -0.1357 -0.5866 3211550 TimTec1_006569 Cc1ccc(c(C)c1)n2nnnc2S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K14 compound treatment 0.0173 0.0173 2.34 0.0213 0.0213 3.11 3.8569 0.9902 3088543 TimTec1_006570 Cc1cccc(c1)c2cc(=O)c3cc(C)ccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K15 compound treatment 0.0063 0.00631 0.85 0.0053 0.00525 0.77 1.1467 0.9985 1568310 TimTec1_006571 CSc1ccccc1NC(=S)Nc2cccnc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K16 compound treatment 0.0233 0.0233 3.15 0.0113 0.0113 1.65 3.3981 0.9544 3211551 TimTec1_006572 COc1cc(OC)c2c(=O)c(coc2c1)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K17 compound treatment 0.0053 0.0053 0.72 -0.0097 -0.0097 -1.42 -0.4946 -0.3113 3088546 TimTec1_006573 Cc1cn2c(nc(=S)nc2s1)c3ccccc3F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K18 compound treatment -0.0027 -0.0027 -0.37 -0.0087 -0.0087 -1.27 -1.1571 -0.8749 3088547 TimTec1_006574 Oc1cccc(c1)C2CC(=O)c3ccccc3O2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K19 compound treatment 0.131 0.131 17.73 0.152 0.152 22.21 28.2443 0.9938 3211552 TimTec1_006575 CCOC(=O)C1C2c3ccccc3O[C@]1(C)N=c4s/c(=C/c5ccc(OC)cc5)/c(=O)n24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K20 compound treatment -0.0027 -0.00269 -0.36 0.0013 0.00125 0.18 -0.1281 -0.3147 1160836 TimTec1_006576 COC(=O)C1C(C(C1c2ccccc2)C(=O)OCc3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K21 compound treatment 0.0053 0.00531 0.72 0.0043 0.00425 0.62 0.9476 0.9973 1239220 TimTec1_006577 COc1ccccc1NC(=S)N2CCCCC2CO 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K22 compound treatment -0.0187 -0.0187 -2.53 -0.0297 -0.0297 -4.34 -4.8583 -0.9671 3211553 TimTec1_006578 C1CCc2c(C1)n(c3ccccc3)c4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K23 mock treatment 0.0023 0.00231 0.31 0.0022 0.00225 0.33 0.4538 0.9997 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 K24 positive control -0.0917 -0.0917 -12.41 -0.0897 -0.0897 -13.11 -18.0452 -0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L01 compound treatment 0.0023 0.00231 0.31 0.0022 0.00225 0.33 0.4538 0.9997 3088551 TimTec1_006579 CCn1c(=O)oc2cc(Br)ccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L02 compound treatment 0.0073 0.0073 0.99 0.0043 0.0043 0.63 1.1433 0.9761 1255982 TimTec1_006580 COc1cc(OC)c(cc1OC)C(=O)CCC(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L03 compound treatment 0.0013 0.00131 0.18 0.0032 0.00325 0.47 0.4614 0.9101 1156741 TimTec1_006581 CCC(C)NC(=O)c1ccccc1c2ccccc2C(=O)NC(C)CC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L04 compound treatment 0.0033 0.00331 0.45 0.0032 0.00325 0.47 0.6529 0.9996 1735137 TimTec1_006582 CC1CN(CC(C)O1)C(=O)c2ccc(N)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L05 compound treatment 3.0E-4 3.15E-4 0.04 0.0013 0.00125 0.18 0.1593 0.8492 3087493 TimTec1_006583 OC(=O)C1C(C2CC1C=C2)C(=O)Nc3ccc4ccccc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L06 compound treatment 0.0033 0.00331 0.45 3.0E-4 2.5E-4 0.04 0.3429 0.7622 1637432 TimTec1_006584 CC1(CN(CC2(C)CN(C1)C(=O)c3ccccc3)C(=O)c4ccccc4)C2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L07 compound treatment 3.0E-4 3.13E-4 0.04 3.0E-4 2.5E-4 0.04 0.0557 0.9973 3087495 TimTec1_006585 Brc1ccc(cc1)c2noc(n2)c3ccc(Br)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L08 compound treatment -0.0287 -0.0287 -3.88 -0.0217 -0.0217 -3.17 -4.989 -0.9949 1144835 TimTec1_006586 CCc1c(C)nc2cc(nn2c1O)c3ccc(Cl)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L09 compound treatment 0.0063 0.00631 0.85 0.0032 0.00325 0.47 0.94 0.9615 3087497 TimTec1_006587 CC(=O)OCCCn1c(C)nc2cc(Cl)ccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L10 compound treatment -0.0397 -0.0397 -5.37 -0.0297 -0.0297 -4.34 -6.8685 -0.9944 3211639 TimTec1_006588 CCCCC(=O)C1CCC(CC1)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L11 compound treatment -0.0077 -0.00769 -1.04 -0.0088 -0.00875 -1.28 -1.6399 -0.9948 1423564 TimTec1_006589 COc1cccc(NC(=O)CSc2ccccc2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L12 compound treatment -0.002 -0.002 -0.27 -0.002 -0.002 -0.29 -0.3978 -0.9992 3211640 TimTec1_006590 COc1ccc(cc1)C2N(CCO)C(=O)C(=C2C(=O)/C=C/c3ccccc3)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L13 compound treatment -0.0127 -0.0127 -1.72 -0.0117 -0.0117 -1.71 -2.4243 -1.0 1119356 TimTec1_006591 COc1ccc(Cl)cc1CN2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L14 compound treatment 3.0E-4 3.02E-4 0.04 0.0013 0.00125 0.18 0.1581 0.8447 1538287 TimTec1_006592 OCCn1c(cn2c1nc3ccccc32)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L15 compound treatment 0.04 0.04 5.42 0.022 0.022 3.21 6.1022 0.969 3211641 TimTec1_006593 Nc1nc(cc(c1C#N)c2ccc3OCOc3c2)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L16 compound treatment 0.0023 0.00231 0.31 0.0043 0.00425 0.62 0.6605 0.9497 1511443 TimTec1_006594 CC(Cc1ccccc1)NC(=O)c2ccc(N)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L17 compound treatment 0.0033 0.00331 0.45 0.0043 0.00425 0.62 0.7562 0.9872 1541381 TimTec1_006595 O=C(CCCN1C(=O)c2ccccc2C1=O)NC3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L18 compound treatment -0.0037 -0.0037 -0.5 -0.0047 -0.0047 -0.69 -0.8395 -0.9879 3087502 TimTec1_006596 ON=C(C(=O)c1ccccc1)C(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L19 compound treatment -0.0247 -0.0247 -3.34 -0.0287 -0.0287 -4.19 -5.3293 -0.9937 1710724 TimTec1_006597 O=C(CCCc1ccccc1)c2ccc3OCCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L20 compound treatment 0.0183 0.0183 2.48 0.0133 0.0133 1.94 3.1261 0.9928 1446113 TimTec1_006598 CC(=O)Nc1ccc(Nc2nc(c3ccccc3)c4cc(Br)ccc4n2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L21 compound treatment -0.0067 -0.0067 -0.91 -0.0037 -0.0037 -0.54 -1.0234 -0.9695 1019857 TimTec1_006599 O=C1N(C(C=C1Nc2ccccc2)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L22 compound treatment 0.0133 0.0133 1.8 0.0123 0.0123 1.8 2.5442 1.0 1376758 TimTec1_006600 O=C(CCNc1ccccc1)n2c(=O)oc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L23 mock treatment -7.0E-4 -6.86E-4 -0.09 0.0013 0.00125 0.18 0.0635 0.3101 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 L24 positive control -0.0917 -0.0917 -12.41 -0.0917 -0.0917 -13.4 -18.2518 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M01 compound treatment 0.0033 0.00331 0.45 0.0032 0.00325 0.47 0.6529 0.9996 3087505 TimTec1_006601 COc1ccc(OCCNC(=O)C)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M02 compound treatment 0.0053 0.00531 0.72 0.0043 0.00425 0.62 0.9476 0.9973 3211642 TimTec1_006602 O=C(CSc1nc2ccccc2o1)N3CCNC3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M03 compound treatment 0.0053 0.00531 0.72 0.0073 0.00729 1.07 1.2617 0.9817 3211643 TimTec1_006603 CCNS(=O)(=O)c1ccc(OC)c2ncccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M04 compound treatment -0.0017 -0.00169 -0.23 -0.0018 -0.00175 -0.26 -0.3423 -0.9984 3087508 TimTec1_006604 CCOC(=O)c1c(C)n(N2C(=O)CSC2=S)c(C)c1C(=O)OCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M05 compound treatment 0.0033 0.0033 0.45 0.0043 0.0043 0.63 0.7604 0.9861 1629022 TimTec1_006605 COc1ccc2cnn(c3ccccc3)c(=O)c2c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M06 compound treatment 0.0023 0.0023 0.31 0.0053 0.0053 0.77 0.768 0.92 3087510 TimTec1_006606 C1CCN(CC1)c2ccc(nn2)n3ccnc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M07 compound treatment 0.0043 0.00431 0.58 0.0063 0.00625 0.91 1.0585 0.9766 3211644 TimTec1_006607 CCC1(CC)C(OC(=O)C(C)(C)C1=O)c2ccccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M08 compound treatment -0.0017 -0.0017 -0.23 -7.0E-4 -7.0E-4 -0.1 -0.2348 -0.9335 3211645 TimTec1_006608 O=C1CC(Cc2nc(NCc3ccccc3)ncc12)c4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M09 compound treatment 0.0203 0.0203 2.75 0.0313 0.0313 4.57 5.1773 0.9703 1747097 TimTec1_006609 CC(=O)Oc1ccc(c(OC(=O)C)c1)C2(CCCC23)Oc4cc(OC(=O)C)ccc4C53CCCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M10 compound treatment -0.0267 -0.0267 -3.61 -0.0247 -0.0247 -3.61 -5.1075 -1.0 3088015 TimTec1_006610 Fc1ccc(COc2ccccc2CNC3CCCC3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M11 compound treatment 0.0043 0.00431 0.58 0.0053 0.00525 0.77 0.9552 0.9909 3088017 TimTec1_006611 OC(=O)CC(c1ccccc1)n2cnnn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M12 compound treatment 0.0193 0.0193 2.61 0.0163 0.0163 2.38 3.5318 0.9989 1301285 TimTec1_006612 COc1ccc2oc(=O)c(cc2c1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M13 compound treatment 0.0033 0.00331 0.45 0.0043 0.00425 0.62 0.7562 0.9872 3211646 TimTec1_006613 CCOC(=O)COc1ccc(cc1)c2nnn[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M14 compound treatment 0.0053 0.00531 0.72 0.0053 0.0053 0.77 1.0561 0.9993 3088019 TimTec1_006614 COc1ccc2oc(=O)cc(O)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M15 compound treatment 0.0053 0.00531 0.72 0.0022 0.00225 0.33 0.741 0.9371 1315478 TimTec1_006615 CCN(C(=S)Nc1cccnc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M16 compound treatment 0.0303 0.0303 4.1 0.0123 0.0123 1.8 4.1715 0.9314 3088021 TimTec1_006616 COc1ccc2c(=O)c(coc2c1)c3ccc(OC)c(OC)c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M17 compound treatment -0.0147 -0.0147 -1.99 -7.0E-4 -7.0E-4 -0.1 -1.4792 -0.7425 3211647 TimTec1_006617 CCCCS(=O)(=O)c1c(O)nc2ccc(Cl)cc2c1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M18 compound treatment 0.0413 0.0413 5.59 0.0363 0.0363 5.3 7.7041 0.9997 3088023 TimTec1_006618 COc1ccc(cc1)c2cc(=O)c3cccc(C)c3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M19 compound treatment 0.0705 0.0705 9.54 0.0477 0.0477 6.97 11.677 0.9881 3211648 TimTec1_006619 CC1(C)CC(=O)C2=C(C1)Nc3cc4OCOc4cc3C2c5ccc(Cl)cc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M20 compound treatment 0.0013 0.00131 0.18 0.0022 0.00225 0.33 0.3581 0.9583 3088025 TimTec1_006620 CC(Sc1ccccc1)C(=O)Nc2ccc(CC#N)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M21 compound treatment -0.0077 -0.00769 -1.04 -0.0037 -0.00375 -0.55 -1.1233 -0.9551 1664070 TimTec1_006621 CCC(C)c1ccccc1NC(=S)Nc2cccnc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M22 compound treatment 0.0023 0.0023 0.31 0.0073 0.0073 1.07 0.9746 0.8771 1204548 TimTec1_006622 COc1cccc(c1)C(CC(=O)Nc2cccc3ccccc23)NC(=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M23 mock treatment 0.0023 0.00231 0.31 0.0013 0.00125 0.18 0.3505 0.9671 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 M24 positive control -0.0927 -0.0927 -12.55 -0.0917 -0.0917 -13.4 -18.3476 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N01 compound treatment 3.0E-4 3.13E-4 0.04 0.0023 0.0023 0.34 0.2675 0.7899 3211649 TimTec1_006623 CCc1c(C)n[n+]2cnn(Cc3ccccc3)c2c1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N02 compound treatment -0.0047 -0.0047 -0.64 -0.0037 -0.0037 -0.54 -0.8319 -0.9967 1159257 TimTec1_006624 O=C(CC(c1ccccc1)c2ccccc2)NCC3COc4ccccc4O3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N03 compound treatment -0.0117 -0.0117 -1.58 -0.0127 -0.0127 -1.86 -2.4319 -0.9969 1523675 TimTec1_006625 CC(C)C1C(N(C)C(CC1(O)c2ccccc2)c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N04 compound treatment 0.0023 0.00231 0.31 0.0013 0.00125 0.18 0.3505 0.9671 1565133 TimTec1_006626 OC(=O)C1C(C(C1c2ccccc2)C(=O)N3CCOCC3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N05 compound treatment -0.0067 -0.00669 -0.91 -0.0047 -0.0047 -0.69 -1.1257 -0.9907 3088098 TimTec1_006627 FC(F)(F)C(=O)Nc1cccc(c1)C(=O)OCC(=O)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N06 compound treatment -0.0057 -0.00569 -0.77 -0.0067 -0.0067 -0.98 -1.2367 -0.9929 1325486 TimTec1_006628 O=C(Nc1cc2cc[nH]c2cn1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N07 compound treatment -7.0E-4 -6.97E-4 -0.09 0.0033 0.0033 0.48 0.2742 0.558 1651914 TimTec1_006629 Cc1nc2c(Cl)cccc2c(O)c1CC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N08 compound treatment -0.0117 -0.0117 -1.58 -0.0047 -0.0047 -0.69 -1.6053 -0.9301 1624701 TimTec1_006630 Nc1cc(nn1Cc2ccc(Cl)cc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N09 compound treatment -0.0017 -0.00169 -0.23 0.0043 0.00425 0.62 0.2776 0.4195 3211650 TimTec1_006631 Cc1ccc(cc1)S(=O)(=O)C2CS(=O)(=O)CC2S(=O)(=O)c3ccc(C)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N10 compound treatment 0.0033 0.0033 0.45 0.0043 0.0043 0.63 0.7604 0.9861 1719238 TimTec1_006632 OC(=O)c1cnc2ccc(F)cc2c1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N11 compound treatment -0.0017 -0.00169 -0.23 3.0E-4 2.5E-4 0.04 -0.1357 -0.5866 1420410 TimTec1_006633 O=C(Cc1ccccc1)NCC2(CCCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N12 compound treatment 0.0053 0.00531 0.72 0.0053 0.00525 0.77 1.0509 0.9995 3211651 TimTec1_006634 CCN(CC)C(=O)COc1cc(C)c(Cl)c(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N13 compound treatment 0.0023 0.0023 0.31 3.0E-4 3.0E-4 0.04 0.2514 0.7987 1106512 TimTec1_006635 Nc1nc(nc2sc3CCCCc3c12)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N14 compound treatment 0.0123 0.0123 1.67 0.0123 0.0123 1.8 2.4484 0.9993 3211652 TimTec1_006636 Cc1ccc(Sc2c(nc3ncccn23)c4ccccc4)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N15 compound treatment -0.0097 -0.00969 -1.31 -0.0077 -0.00774 -1.13 -1.727 -0.9973 1300777 TimTec1_006637 CC1=CCC(NC1c2ccccc2)c3cnc(c(C)c3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N16 compound treatment -0.0207 -0.0207 -2.8 -0.0197 -0.0197 -2.88 -4.0166 -0.9999 3211653 TimTec1_006638 COc1cccc(CNCCc2ccccc2)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N17 compound treatment 0.0053 0.0053 0.72 0.0023 0.0023 0.34 0.7452 0.9402 1725536 TimTec1_006639 CC(=O)N1C(C2=C(CC(CC2=O)c3ccccc3F)Nc4ccccc14)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N18 compound treatment -0.0117 -0.0117 -1.58 -0.0117 -0.0117 -1.71 -2.3285 -0.9993 1400907 TimTec1_006640 CCOC(=O)Cc1csc(NCC=C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N19 compound treatment -0.0057 -0.00569 -0.77 -0.0047 -0.00475 -0.69 -1.0352 -0.9987 1270718 TimTec1_006641 CCOc1cccc(NC(=O)CC#N)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N20 compound treatment 0.0023 0.00231 0.31 0.0032 0.00325 0.47 0.5571 0.9796 1455920 TimTec1_006642 CC1CC(=O)C(C)CN1CCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N21 compound treatment 0.0333 0.0333 4.51 0.0032 0.00325 0.47 3.5237 0.7773 3211654 TimTec1_006643 O=C1O/C(=C/C=C\2/OC(=O)c3ccccc23)/c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N22 compound treatment 0.0283 0.0283 3.83 0.0093 0.0093 1.36 3.6701 0.9028 1354629 TimTec1_006644 Fc1ccccc1C(=O)N2c3ccccc3Sc4ccccc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N23 mock treatment -7.0E-4 -6.86E-4 -0.09 3.0E-4 2.5E-4 0.04 -0.0398 -0.399 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 N24 positive control -0.0927 -0.0927 -12.55 -0.0927 -0.0927 -13.54 -18.4509 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O01 compound treatment -0.0427 -0.0427 -5.78 -0.0377 -0.0377 -5.51 -7.9822 -0.9997 3211758 TimTec1_006645 O=C(NCCOc1ccccc1Cc2ccccc2)c3ccc4OCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O02 compound treatment -0.0217 -0.0217 -2.94 -0.0057 -0.00575 -0.84 -2.6711 -0.8743 3088109 TimTec1_006646 CC(=O)Nc1nonc1NC(=O)C2(CC3CC4CC(C3)C2)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O03 compound treatment 0.0013 0.00131 0.18 -8.0E-4 -7.5E-4 -0.11 0.0482 0.2307 3211759 TimTec1_006647 CN(C(=O)c1c(C)c(Cl)c(C)nc1Cl)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O04 compound treatment -0.0127 -0.0127 -1.72 0.0013 0.0013 0.19 -1.0812 -0.6252 3088110 TimTec1_006648 N=C1C(=C(N2CCOCC2)c3cc4CCCCc4n13)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O05 compound treatment 0.0103 0.0103 1.39 0.0093 0.0093 1.36 1.947 0.9999 3088179 TimTec1_006649 CCOC(=O)c1ccc(NC2Nc3cc(C)nn3S2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O06 compound treatment -0.0087 -0.00869 -1.18 -0.0057 -0.00575 -0.84 -1.4257 -0.9864 3088181 TimTec1_006650 Fc1ccc(Nc2nc3ccccc3o2)c(F)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O07 compound treatment 0.0123 0.0123 1.67 0.0133 0.0133 1.94 2.5518 0.997 3088183 TimTec1_006651 CCn1c(=O)c(cc2cc(Cl)ccc12)c3ccc4ccccc4n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O08 compound treatment 0.0013 0.00131 0.18 3.0E-4 2.5E-4 0.04 0.1515 0.835 3211760 TimTec1_006652 COC(=O)CC1N(CCNC1=O)C(=O)NC2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O09 compound treatment 0.0233 0.0233 3.15 0.0213 0.0213 3.11 4.4313 1.0 3211761 TimTec1_006653 CCC(Sc1nc(=O)cc(N)n1CCc2ccccc2)C(=O)Nc3nc(cs3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O10 compound treatment -0.0037 -0.00369 -0.5 -0.0027 -0.00275 -0.4 -0.6371 -0.9942 3088185 TimTec1_006654 CSc1nnc(s1)N2C(=O)CC(C3=C2CCCC3=O)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O11 compound treatment -0.0057 -0.00569 -0.77 -0.0057 -0.00575 -0.84 -1.1385 -0.9991 3211762 TimTec1_006655 C1CC(CCN1)c2nc3ccccc3[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O12 compound treatment -0.059 -0.059 -7.99 -0.062 -0.062 -9.06 -12.0531 -0.998 1188337 TimTec1_006656 COc1ccc2cc(C#N)c(=O)oc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O13 compound treatment -0.0042 -0.0042 -0.57 -0.003 -0.003 -0.44 -0.7118 -0.9918 3211763 TimTec1_006657 COC(=O)/N=c/1\[cH-][n+](no1)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O14 compound treatment -0.01 -0.01 -1.35 -0.014 -0.014 -2.05 -2.4034 -0.9799 3088188 TimTec1_006658 COc1ccc(cc1OC)c2c(C)c3cc(Cl)c(O)cc3oc2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O15 compound treatment -0.0067 -0.00669 -0.91 -0.0088 -0.00875 -1.28 -1.5442 -0.9857 3211764 TimTec1_006659 CC12CCC3C(CC=C4CC(O)CCC34C)C2C/C(=C\c5ccc(F)cc5)/C1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O16 compound treatment -7.0E-4 -6.87E-4 -0.09 3.0E-4 2.5E-4 0.04 -0.04 -0.3999 3088190 TimTec1_006660 CC(=O)n1c(=O)oc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O17 compound treatment 0.0013 0.0013 0.18 0.0033 0.0033 0.48 0.4656 0.907 3211765 TimTec1_006661 CC1(C)CC(C)(c2ccccc2)c3cccc4/C(=C\5/SC(=O)NC5=O)/C(=O)N1c43 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O18 compound treatment -7.0E-4 -6.87E-4 -0.09 -0.0027 -0.00275 -0.4 -0.3499 -0.8484 1529444 TimTec1_006662 O=C(N1CCCC1)c2ccc3OCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O19 compound treatment -0.0017 -0.00169 -0.23 -0.0018 -0.00175 -0.26 -0.3423 -0.9984 3211766 TimTec1_006663 CCOc1ccc(cc1)C(CC(=O)O)NC(=O)c2c(C)onc2c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O20 compound treatment -0.0437 -0.0437 -5.92 -0.0407 -0.0407 -5.95 -8.3879 -1.0 3088193 TimTec1_006664 CC(Sc1ccccc1)C(=O)Nc2cc(C)cc(C)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O21 compound treatment 0.0425 0.0425 5.75 0.0437 0.0437 6.39 8.5835 0.9987 3211767 TimTec1_006665 CCCc1nc(O)c2sc(=S)n(c3ccccc3)c2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O22 compound treatment -0.02 -0.02 -2.71 -0.018 -0.018 -2.63 -3.774 -0.9999 1236651 TimTec1_006666 CCc1cc(C(=O)Cc2nc3ccccc3[nH]2)c(O)cc1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O23 mock treatment -7.0E-4 -6.86E-4 -0.09 -0.0037 -0.00375 -0.55 -0.4531 -0.8153 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 O24 positive control -0.0957 -0.0957 -12.96 -0.0937 -0.0937 -13.69 -18.8414 -0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P01 compound treatment -0.0087 -0.0087 -1.18 -0.0027 -0.0027 -0.39 -1.1115 -0.8951 1473206 TimTec1_006667 CC1(C)CNC(=O)c2sc(nc2C1)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P02 compound treatment -0.0037 -0.0037 -0.5 -0.0017 -0.0017 -0.25 -0.5296 -0.9477 1588991 TimTec1_006668 Cc1ccc(c2csc(Nc3ccc(cc3)C(=O)O)n2)c(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P03 compound treatment -7.0E-4 -6.87E-4 -0.09 0.0032 0.00325 0.47 0.27 0.5579 1700904 TimTec1_006669 CCOC(=O)Cc1csc(NC(=O)CC)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P04 compound treatment -0.0017 -0.00169 -0.23 0.0013 0.00125 0.18 -0.0324 -0.1107 1292116 TimTec1_006670 Brc1ccc(cc1)c2ccc(cn2)C3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P05 compound treatment -0.0487 -0.0487 -6.59 -0.0507 -0.0507 -7.41 -9.8997 -0.9983 1398485 TimTec1_006671 Cc1ccc(C)c(NCc2ccc3OCOc3c2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P06 compound treatment -0.0247 -0.0247 -3.34 -0.0227 -0.0227 -3.32 -4.7094 -1.0 1394993 TimTec1_006672 C(Cn1c2nc(cn2c3ccccc13)c4ccccc4)N5CCCCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P07 compound treatment -0.0027 -0.00269 -0.36 3.0E-4 2.5E-4 0.04 -0.2314 -0.6329 1307464 TimTec1_006673 CC(C)C(=O)Nc1c(O)c2ccccc2[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P08 compound treatment 0.0383 0.0383 5.19 0.0403 0.0403 5.89 7.8302 0.998 1718869 TimTec1_006674 CCCC(CCC)C(=O)Nc1cccc(c1)c2nc3ccccc3[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P09 compound treatment -0.0017 -0.00169 -0.23 -0.0037 -0.00375 -0.55 -0.549 -0.9248 3088199 TimTec1_006675 O=C(CSc1ccccc1)N2CCCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P10 compound treatment -0.011 -0.011 -1.49 -0.01 -0.01 -1.46 -2.0859 -1.0 3211768 TimTec1_006676 CC(C)C/1Oc2cc3oc(=O)ccc3cc2\C1=N/O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P11 compound treatment -0.0117 -0.0117 -1.58 -0.0137 -0.0137 -2.0 -2.5352 -0.9933 1289028 TimTec1_006677 CN(C(=O)c1ccccc1)c2nc3ccccc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P12 compound treatment -0.0037 -0.00369 -0.5 -0.0027 -0.00275 -0.4 -0.6371 -0.9942 1729839 TimTec1_006678 OC(=O)CCCC(=O)Nc1ccccn1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P13 compound treatment -7.0E-4 -6.87E-4 -0.09 -0.0057 -0.00575 -0.84 -0.6599 -0.7807 3088277 TimTec1_006679 COC(=O)C(C)Oc1nc(C)c(Br)c(OC)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P14 compound treatment 0.0013 0.00131 0.18 -0.0047 -0.00474 -0.69 -0.3641 -0.5092 1337521 TimTec1_006680 CCCc1c(O)c2ccccc2[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P15 compound treatment -7.0E-4 -6.87E-4 -0.09 -0.0037 -0.00375 -0.55 -0.4532 -0.8155 3211769 TimTec1_006681 CC(C)C1C(=C(N)OC2=C1C(=O)CC(C)(C)C2)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P16 compound treatment -0.0017 -0.00169 -0.23 -0.0037 -0.0037 -0.54 -0.5438 -0.9266 1376316 TimTec1_006682 OC(=O)CCNc1ncnc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P17 compound treatment -7.0E-4 -6.86E-4 -0.09 -0.0047 -0.00475 -0.69 -0.5564 -0.7946 3211770 TimTec1_006683 COc1cccc(c1)N2C(=O)CN=C2Nc3nc(C)cc(C)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P18 compound treatment -0.0047 -0.00469 -0.63 -8.0E-4 -7.5E-4 -0.11 -0.5262 -0.8171 3211771 TimTec1_006684 CCC1CCC2(CC1)NNC(=S)NN2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P19 compound treatment -0.0027 -0.00269 -0.36 -0.0018 -0.00175 -0.26 -0.4381 -0.9851 1168709 TimTec1_006685 NC(=O)C1CCN(CC1)C(=O)c2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P20 compound treatment -0.0057 -0.00569 -0.77 -0.0027 -0.00275 -0.4 -0.8286 -0.954 1615021 TimTec1_006686 Fc1ccc2[nH]c3C(CCCc3c2c1)NC=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P21 compound treatment -0.0017 -0.00169 -0.23 -8.0E-4 -7.52E-4 -0.11 -0.2392 -0.9437 3088282 TimTec1_006687 CCCCc1nnc(NC(=O)CC)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P22 compound treatment -0.0157 -0.0157 -2.13 -0.0148 -0.0148 -2.16 -3.0317 -1.0 1124526 TimTec1_006688 COc1ccc(CCNC2CCCCC2C)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P23 mock treatment -0.0087 -0.0087 -1.18 -0.0067 -0.00675 -0.99 -1.53 -0.9961 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2081 P24 positive control -0.0957 -0.0957 -12.96 -0.0927 -0.0927 -13.54 -18.7381 -0.9998 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A01 compound treatment 0.0027 0.00275 0.37 0.0037 0.00375 0.55 0.651 0.9822 1553711 TimTec1_007041 CC(=O)N1CCN(CC1)c2ccc(N)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A02 compound treatment 0.0027 0.00275 0.37 0.0057 0.00575 0.84 0.8577 0.9329 3212280 TimTec1_007042 Cc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)NC3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A03 compound treatment 0.0147 0.0147 1.99 0.0108 0.0108 1.58 2.5233 0.9934 3212281 TimTec1_007043 O=C(CSc1ncnc2sc3CCCCc3c12)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A04 compound treatment -0.0032 -0.00325 -0.44 -0.0053 -0.00525 -0.77 -0.8532 -0.9652 1162667 TimTec1_007044 CCOC(=O)CSC1=C(C#N)C(CC(=O)N1)c2cccc(Cl)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A05 compound treatment -0.004 -0.004 -0.54 -0.003 -0.003 -0.44 -0.6925 -0.9945 3212282 TimTec1_007045 Nc1ccc(cc1Cl)c2nc3ccc(N)c(Cl)c3[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A06 compound treatment 0.0167 0.0167 2.26 0.076 0.076 11.1 9.451 0.834 1490444 TimTec1_007046 CC(=O)Nc1ccc(cc1)c2nc3ccccc3o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A07 compound treatment 8.0E-4 7.5E-4 0.1 0.0037 0.00375 0.55 0.4596 0.8241 1550978 TimTec1_007047 CCOC(=O)c1c(NC(=O)COC(=O)c2cn(CC)c3nc(C)ccc3c2=O)sc4CCCCc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A08 compound treatment 0.0077 0.0077 1.04 0.0058 0.0058 0.85 1.3367 0.9947 1241536 TimTec1_007048 Cc1c(C)c2ccc(OCC(=O)N)cc2oc1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A09 compound treatment 0.0047 0.00475 0.64 0.0067 0.00675 0.99 1.1524 0.9785 1694138 TimTec1_007049 Nc1ccc(NC(=O)CCN2CCOCC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A10 compound treatment 0.0657 0.0657 8.89 0.0597 0.0597 8.72 12.4575 1.0 1593211 TimTec1_007050 Nn1c(Nc2ccccc2)nc3sc4CCCc4c3c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A11 compound treatment 0.0087 0.00871 1.18 0.0077 0.00775 1.13 1.6348 0.9998 1077423 TimTec1_007051 CC(c1ccccc1)n2cncc2C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A12 compound treatment 0.0157 0.0157 2.13 0.0128 0.0128 1.87 2.8257 0.998 3212283 TimTec1_007052 Cn1c(nc2ccccc12)c3nonc3NC(=O)c4cccs4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A13 compound treatment 0.0067 0.00675 0.91 0.0018 0.00175 0.26 0.8273 0.8717 3086776 TimTec1_007053 CN(C(=O)C)c1nc(N)n(n1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A14 compound treatment -0.0263 -0.0263 -3.56 -0.0243 -0.0243 -3.55 -5.0278 -1.0 1377163 TimTec1_007054 COc1ccc(CCNC2(Cc3ccccc3)CC(C)N(C)CC2C)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A15 compound treatment 0.0057 0.00575 0.78 0.0057 0.00575 0.84 1.1448 0.9993 3086777 TimTec1_007055 CCCSc1ncnc2sc3CCCCc3c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A16 compound treatment 0.0077 0.00771 1.04 0.0077 0.00775 1.13 1.5391 0.9992 1617565 TimTec1_007056 O=C(Oc1ccccn1)C2COc3ccccc3O2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A17 compound treatment 0.0067 0.00671 0.91 0.0047 0.00475 0.69 1.1334 0.9912 1378399 TimTec1_007057 CC(C)Oc1ccccc1C(=O)NC(CO)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A18 compound treatment 0.0017 0.0017 0.23 0.0168 0.0168 2.46 1.8988 0.77 1498887 TimTec1_007058 Cc1ccc(cc1)C(=O)CNc2cccc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A19 compound treatment 0.0067 0.00675 0.91 0.0027 0.00275 0.4 0.9306 0.9321 3086778 TimTec1_007059 CCC(C)(C)C(=O)Nc1nnc(s1)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A20 compound treatment 0.0067 0.00675 0.91 0.0037 0.00375 0.55 1.0339 0.9702 1197829 TimTec1_007060 OC(=O)CCC(=O)Nc1cc(Cl)ccc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A21 compound treatment -0.0143 -0.0143 -1.94 -0.0092 -0.00925 -1.35 -2.3242 -0.9845 1218361 TimTec1_007061 CC(C)(C)c1cn2c(nc3ccccc32)n1CCN4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A22 compound treatment 0.0047 0.0047 0.64 0.0048 0.0048 0.7 0.9462 0.9988 3086779 TimTec1_007062 CCOc1ccc(cc1)C2C(=CN(CCOC)C=C2C(=O)OC)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A23 mock treatment 7.0E-4 7.48E-4 0.1 8.0E-4 7.53E-4 0.11 0.1494 0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 A24 positive control -0.0933 -0.0933 -12.63 -0.0943 -0.0943 -13.78 -18.6735 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B01 compound treatment 0.0018 0.00175 0.24 0.0018 0.00175 0.26 0.3487 0.9992 3212284 TimTec1_007063 O=C(NCCNC1=NS(=O)(=O)c2ccccc12)c3ccncc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B02 compound treatment 0.0037 0.00375 0.51 0.0057 0.00575 0.84 0.9534 0.9708 1124094 TimTec1_007064 CC1CCN(CC1)C(=O)C2C(C3CC2C=C3)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B03 compound treatment 0.0037 0.0037 0.5 0.0017 0.0017 0.25 0.5302 0.9479 1411725 TimTec1_007065 Nc1ccc(cc1)c2cn3ccccc3n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B04 compound treatment 0.0077 0.00775 1.05 0.0037 0.00375 0.55 1.1297 0.9542 1787257 TimTec1_007066 Cn1c(=O)[nH]c(=O)c2n(CCN3CCOCC3)cnc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B05 compound treatment 0.0077 0.00775 1.05 -3.0E-4 -2.47E-4 -0.04 0.7164 0.6824 1500476 TimTec1_007067 COC1CCCCC1Nc2cc(C)ccc2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B06 compound treatment 0.0037 0.00375 0.51 0.0027 0.00275 0.4 0.6434 0.9934 3212358 TimTec1_007068 COC(=O)COc1ccc2ccccc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B07 compound treatment -0.0663 -0.0663 -8.98 -0.0693 -0.0693 -10.13 -13.506 -0.9982 3086780 TimTec1_007069 Cc1ccc(NCC2COc3ccccc3O2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B08 compound treatment 0.0087 0.00874 1.18 0.0078 0.0078 1.14 1.6429 0.9998 3212359 TimTec1_007070 FC(F)(F)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B09 compound treatment 0.0117 0.0117 1.58 0.0178 0.0178 2.6 2.9594 0.9717 3086781 TimTec1_007071 S=c1n(CCC#N)c2ccccc2n1CCC#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B10 compound treatment 0.0018 0.00175 0.24 0.0027 0.00275 0.4 0.452 0.9682 1615066 TimTec1_007072 Cc1cc(nc(n1)N2CCOCC2)N3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B11 compound treatment 0.0047 0.00475 0.64 0.0037 0.00375 0.55 0.8425 0.9969 1329642 TimTec1_007073 OC(C(O)C(=O)Nc1ccccc1)C(=O)Nc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B12 compound treatment 0.0027 0.00275 0.37 0.0027 0.00275 0.4 0.5477 0.9993 3086783 TimTec1_007074 COc1ccc(cc1)N(C(C(=O)NC2CCCCC2)c3ccc(C)o3)C(=O)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B13 compound treatment 0.0217 0.0217 2.94 0.0238 0.0238 3.48 4.5365 0.9965 1156856 TimTec1_007075 COc1ccc(Cl)cc1NC(=O)CN(C2CCCCC2)C(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B14 compound treatment 0.0077 0.00771 1.04 0.0047 0.00475 0.69 1.2292 0.9804 3086785 TimTec1_007076 Cc1cc(N)n(n1)C2CCOC(C)(C)C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B15 compound treatment -0.0083 -0.00825 -1.12 -0.0123 -0.0123 -1.8 -2.0602 -0.9738 3212360 TimTec1_007077 CN1CCCC(C1)OC(=O)C(C)(c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B16 compound treatment 0.0047 0.00475 0.64 0.0027 0.00275 0.4 0.7392 0.9745 1215637 TimTec1_007078 Nc1ccc(CCc2nc3ccccc3o2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B17 compound treatment 0.01 0.01 1.35 -0.003 -0.003 -0.44 0.6477 0.4552 1249972 TimTec1_007079 CN(C)Cc1c(O)ccc2c(C)cc(=O)oc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B18 compound treatment 0.0047 0.00475 0.64 0.0018 0.00175 0.26 0.6359 0.9186 1386364 TimTec1_007080 CCn1ccnc1C(O)c2ccc(OC)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B19 compound treatment 0.0057 0.00575 0.78 0.0047 0.00475 0.69 1.0415 0.9984 3086788 TimTec1_007081 CCSc1nsc(SCC)c1C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B20 compound treatment 0.0237 0.0237 3.21 0.0188 0.0188 2.75 4.2114 0.997 3212361 TimTec1_007082 Cc1cc(NC(=O)c2sc(Nc3cccc(c3)C(F)(F)F)nc2N)no1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B21 compound treatment 0.0057 0.00575 0.78 0.0057 0.00575 0.84 1.1448 0.9993 3086790 TimTec1_007083 CN/1CCC\C1=N/c2ccccc2C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B22 compound treatment 0.0157 0.0157 2.13 0.0128 0.0128 1.87 2.8257 0.998 1642345 TimTec1_007084 CCCn1c(=O)c(C(=O)NCc2ccccc2)c(O)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B23 mock treatment 8.0E-4 7.5E-4 0.1 0.0027 0.00275 0.4 0.3563 0.8587 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 B24 positive control -0.0913 -0.0913 -12.36 -0.0893 -0.0893 -13.05 -17.9655 -0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C01 compound treatment 0.0057 0.00575 0.78 0.0037 0.00375 0.55 0.9382 0.9853 3086791 TimTec1_007085 O=C(C(Cc1ccccc1)N2C(=O)C3C4CC(C=C4)C3C2=O)N5CCOCC5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C02 compound treatment 0.0287 0.0287 3.89 0.0277 0.0277 4.05 5.6095 0.9998 3212362 TimTec1_007086 COc1ccc(cc1)N2C(=O)CC2(/C=C/c3ccccc3)C(=O)NC4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C03 compound treatment 0.0057 0.00575 0.78 0.0077 0.00775 1.13 1.3515 0.9832 3086839 TimTec1_007087 O=C(CSc1ncnc2sc3CCCCc3c12)OC4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C04 compound treatment 0.0057 0.00575 0.78 0.0018 0.00175 0.26 0.7316 0.8927 1133272 TimTec1_007088 O=C(NCC1CCCO1)C2CCN(CC3CCCCC3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C05 compound treatment 0.0047 0.0047 0.64 -0.0022 -0.0022 -0.32 0.223 0.3129 1372624 TimTec1_007089 CCN(CC)c1nc(nc2ccccc12)c3ccncc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C06 compound treatment 0.0067 0.0067 0.91 0.0058 0.0058 0.85 1.241 0.9994 1360767 TimTec1_007090 CCC(=O)Nc1sc2CCCCc2c1C(=O)N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C07 compound treatment 0.0237 0.0237 3.21 0.0248 0.0248 3.62 4.8313 0.9982 3212363 TimTec1_007091 CCOC(=O)c1sc(NC(=O)C(CC)OC(=O)c2c3CCCc3nc4ccccc24)nc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C08 compound treatment 0.0177 0.0177 2.4 0.0228 0.0228 3.33 4.0503 0.9869 3086844 TimTec1_007092 Clc1ccc2oc(=O)c(cc2c1)c3nc4ccccc4s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C09 compound treatment 0.0067 0.00675 0.91 0.0067 0.00675 0.99 1.3439 0.9993 3212364 TimTec1_007093 OC(=O)C1Cc2[nH]cnc2C(N1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C10 compound treatment 0.0067 0.00671 0.91 0.0067 0.00675 0.99 1.3401 0.9991 3086846 TimTec1_007094 Cc1cc(C)n(CCSCC(=O)O)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C11 compound treatment 0.0057 0.00574 0.78 -0.0103 -0.0103 -1.5 -0.5143 -0.3037 1326461 TimTec1_007095 O=C(COc1ccc2ccccc2c1)NCc3ccc4OCOc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C12 compound treatment 0.0077 0.0077 1.04 0.0057 0.0057 0.83 1.3263 0.9938 3086847 TimTec1_007096 Cc1csc(NC(=O)c2ccccc2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C13 compound treatment 0.0047 0.0047 0.64 0.0058 0.0058 0.85 1.0495 0.99 1250239 TimTec1_007097 Brc1cc(Br)c2oc(=O)c(cc2c1)C(=O)N3CCCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C14 compound treatment 0.0118 0.0118 1.6 0.0218 0.0218 3.19 3.3822 0.9491 3212365 TimTec1_007098 COc1cc(SC)ccc1C(=O)Nc2nnc(s2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C15 compound treatment -0.0063 -0.00625 -0.85 -0.0043 -0.00425 -0.62 -1.037 -0.9884 1524512 TimTec1_007099 Nc1ccc2[nH]c(nc2c1)C3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C16 compound treatment 0.0077 0.00775 1.05 0.0057 0.00575 0.84 1.3363 0.994 1424180 TimTec1_007100 OC(=O)c1ccc(NC(=O)C2CC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C17 compound treatment 0.0167 0.0167 2.26 0.0208 0.0208 3.04 3.7479 0.9894 1263746 TimTec1_007101 Oc1c2CCCc2nc3cc(nn13)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C18 compound treatment 0.0067 0.00675 0.91 0.0047 0.00475 0.69 1.1373 0.9908 1917903 TimTec1_007102 OC(=O)c1sc2cc(F)ccc2c1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C19 compound treatment -0.0643 -0.0643 -8.7 -0.0443 -0.0443 -6.47 -10.7317 -0.9894 1724549 TimTec1_007103 Clc1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C20 compound treatment 0.0037 0.00375 0.51 0.0047 0.00475 0.69 0.8501 0.9881 1611210 TimTec1_007104 COc1cccc(C2C3=C(CC(C)(C)CC3=O)OC4=C2C(=O)CC(C)(C)C4)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C21 compound treatment 0.0027 0.00275 0.37 0.0077 0.00775 1.13 1.0643 0.8925 1785828 TimTec1_007105 CCOC(=O)c1c(O)c2CCCCc2[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C22 compound treatment 0.0027 0.00275 0.37 0.0047 0.00475 0.69 0.7544 0.9573 3212366 TimTec1_007106 COc1ccc(cc1OC)C(N(C(=O)c2cc[nH]n2)c3ccc(F)cc3)C(=O)NC4CCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C23 mock treatment 0.0018 0.00175 0.24 0.0047 0.00475 0.69 0.6586 0.8976 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 C24 positive control -0.0923 -0.0923 -12.5 -0.0923 -0.0923 -13.49 -18.3711 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D01 compound treatment -0.0143 -0.0143 -1.94 -0.0093 -0.0093 -1.36 -2.3294 -0.985 3086852 TimTec1_007107 Oc1ccc(cc1)N(Cc2cccs2)C3=NS(=O)(=O)c4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D02 compound treatment 0.0227 0.0227 3.07 0.0187 0.0187 2.73 4.1053 0.9983 1609213 TimTec1_007108 Clc1ccc(cc1)c2csc(n2)N3CCNC(=O)C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D03 compound treatment 0.0047 0.00475 0.64 0.0057 0.00575 0.84 1.0491 0.9913 1349191 TimTec1_007109 Cc1ccc(NC(=O)CC2(C)Nc3ccccc3C(=O)N2c4ccccc4C)c(C)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D04 compound treatment 0.0277 0.0277 3.75 0.0388 0.0388 5.67 6.6606 0.9799 1386349 TimTec1_007110 CCCCc1c(nc(N)c(C#N)c1c2ccc(O)c(OC)c2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D05 compound treatment 0.0047 0.00475 0.64 0.0037 0.00375 0.55 0.8425 0.9969 3086855 TimTec1_007111 Cc1ccccc1C(=O)N(CC#N)CC#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D06 compound treatment -0.0043 -0.00425 -0.58 -0.0032 -0.00325 -0.47 -0.7423 -0.9954 3212367 TimTec1_007112 Fc1ccc(NC(=O)CSc2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D07 compound treatment 0.0047 0.00475 0.64 0.0037 0.00375 0.55 0.8425 0.9969 1055578 TimTec1_007113 Cc1nc2cc(Cl)ccc2n1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D08 compound treatment 0.0047 0.00475 0.64 0.0047 0.00475 0.69 0.9458 0.9993 1411696 TimTec1_007114 Cc1nc2c(nc(C)nc2o1)n3cc(F)c(=O)[nH]c3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D09 compound treatment 0.0037 0.00375 0.51 7.0E-4 7.03E-4 0.1 0.4316 0.8333 1520665 TimTec1_007115 NNC(=O)CC(=O)NC1(Cc2ccc(O)cc2)CCCCC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D10 compound treatment 0.0127 0.0127 1.72 0.0128 0.0128 1.87 2.5385 0.9991 1312726 TimTec1_007116 CCOc1ccc2[nH]c(=O)c(cc2c1)C(N3CCc4ccccc34)c5nnnn5CCOC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D11 compound treatment 0.0067 0.00671 0.91 0.0047 0.00475 0.69 1.1334 0.9912 1686790 TimTec1_007117 CC(=O)N(c1ccccc1)c2nc(C)cc(C)c2C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D12 compound treatment -0.0013 -0.00125 -0.17 -3.0E-4 -2.47E-4 -0.04 -0.1451 -0.839 3086859 TimTec1_007118 OC(=O)c1cccc2CN(C3CCCCC3)C(=O)c21 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D13 compound treatment 0.0147 0.0147 1.99 0.0107 0.0107 1.56 2.513 0.9929 3212368 TimTec1_007119 Cc1ccc(cc1F)N(C(C(=O)NC2CCCC2)c3cccs3)C(=O)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D14 compound treatment 0.0017 0.0017 0.23 0.0047 0.0047 0.69 0.6487 0.8951 3086861 TimTec1_007120 COc1cccc(c1)N(C(C(=O)NC2CCCC2)c3cccs3)C(=O)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D15 compound treatment 0.0017 0.00171 0.23 0.0057 0.0057 0.83 0.7529 0.8706 3086982 TimTec1_007121 CN1CCN(CC1)C(=O)c2cc(cc(c2)C(C)(C)C)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D16 compound treatment 7.0E-4 7.0E-4 0.09 0.0078 0.0078 1.14 0.8732 0.7633 3212443 TimTec1_007122 COc1cc(cc(OC)c1OC)C(=O)N(Cc2ccccc2)Cc3cc4ccc(C)cc4[nH]c3=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D17 compound treatment 0.0027 0.00275 0.37 0.0027 0.00275 0.4 0.5477 0.9993 1384457 TimTec1_007123 CN(Cc1ccccc1)C(=O)COc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D18 compound treatment -0.0013 -0.00125 -0.17 -0.0032 -0.00325 -0.47 -0.4551 -0.9035 1679436 TimTec1_007124 COc1ccc2CCc3sc(N)nc3-c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D19 compound treatment -0.0022 -0.00225 -0.3 -3.0E-4 -2.47E-4 -0.04 -0.2409 -0.7854 1259187 TimTec1_007125 O=C1N(CN2CCN(Cc3ccc4OCOc4c3)CC2)C(=O)c5ccccc15 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D20 compound treatment -0.0557 -0.0557 -7.54 -0.0603 -0.0603 -8.81 -11.5615 -0.997 3086919 TimTec1_007126 CC(C)(C)c1cc(c2c(N)c(sc2n1)C(=O)NC3CC3)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D21 compound treatment -0.0013 -0.00125 -0.17 0.0018 0.00175 0.26 0.0615 0.2004 3212444 TimTec1_007127 CCN(CC)Cc1cc(C(=O)O)c(o1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D22 compound treatment 0.0027 0.0027 0.37 0.0028 0.0028 0.41 0.5481 0.9984 1398660 TimTec1_007128 Cc1cc(C(=O)O)c2cc(O)ccc2n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D23 mock treatment -3.0E-4 -2.5E-4 -0.03 0.0018 0.00175 0.26 0.1572 0.6085 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 D24 positive control -0.0933 -0.0933 -12.63 -0.0963 -0.0963 -14.07 -18.8801 -0.9985 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E01 compound treatment -0.0032 -0.00325 -0.44 -3.0E-4 -2.47E-4 -0.04 -0.3366 -0.7625 1226206 TimTec1_007129 CC(C)(C)CC(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E02 compound treatment 0.0047 0.0047 0.64 0.0058 0.0058 0.85 1.0495 0.99 1700538 TimTec1_007130 CCNc1nc2nonc2nc1NCC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E03 compound treatment 0.0077 0.00775 1.05 0.0088 0.00875 1.28 1.6462 0.9952 1567862 TimTec1_007131 Oc1c(C(=O)NC2CCCC2)c(=O)n3CCc4cccc1c43 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E04 compound treatment -0.0063 -0.00626 -0.85 -0.0093 -0.0093 -1.36 -1.5597 -0.9742 1647305 TimTec1_007132 Cc1cc(on1)C2C(CC(=O)CC2=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E05 compound treatment 0.0047 0.00475 0.64 0.0018 0.00175 0.26 0.6359 0.9186 1721107 TimTec1_007133 COc1cc(OC)cc(c1)C(=O)Nc2ccccn2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E06 compound treatment 0.0257 0.0257 3.48 0.0318 0.0318 4.65 5.7459 0.9898 1113188 TimTec1_007134 COc1ccc(cc1)c2onc3ccc(Cl)cc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E07 compound treatment 0.005 0.005 0.68 0.004 0.004 0.58 0.8922 0.9974 3212445 TimTec1_007135 COc1c2C=CC(=O)C(CC=C(C)C)(OC)c2nc3occc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E08 compound treatment 0.0057 0.00575 0.78 8.0E-4 7.53E-4 0.11 0.6283 0.7991 1237484 TimTec1_007136 Cc1cc(C)nc(NCC(O)CNc2ccccc2C)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E09 compound treatment 0.0047 0.0047 0.64 0.0068 0.0068 0.99 1.1528 0.9768 1749456 TimTec1_007137 CCOc1ccc(NC(=O)c2cnccn2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E10 compound treatment -0.0113 -0.0113 -1.53 -0.0033 -0.0033 -0.48 -1.4223 -0.8868 1786928 TimTec1_007138 CCOc1ccc2nc(SCC(=O)OC3CCCCC3)c(C)cc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E11 compound treatment 7.0E-4 7.0E-4 0.09 0.0037 0.00375 0.55 0.4548 0.8172 1398984 TimTec1_007139 Clc1ccc(cc1)n2c(=O)c3cc4c(=O)n(c5ccc(Cl)cc5)c(=O)c4cc3c2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E12 compound treatment -0.0243 -0.0243 -3.29 -0.0212 -0.0212 -3.1 -4.5161 -0.9995 1228877 TimTec1_007140 C(Nc1c2CCCc2nc3ccccc13)c4cccnc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E13 compound treatment 0.0047 0.00475 0.64 0.0047 0.00475 0.69 0.9458 0.9993 3212446 TimTec1_007141 COC(=O)CC1OC(=O)c2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E14 compound treatment -0.0213 -0.0213 -2.88 -0.0173 -0.0173 -2.53 -3.826 -0.9978 1386546 TimTec1_007142 CC1CC(C)CN(CCC(=O)Nc2ccccc2)C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E15 compound treatment 8.0E-4 7.5E-4 0.1 0.0057 0.00575 0.84 0.6662 0.7868 1311552 TimTec1_007143 O=C(Nc1ccncc1)C2COc3ccccc3O2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E16 compound treatment 0.0037 0.00375 0.51 0.0057 0.00575 0.84 0.9534 0.9708 1687129 TimTec1_007144 O=C(NCC1CCCO1)c2ccc(CN3CCc4ccccc4C3)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E17 compound treatment 0.0037 0.0037 0.5 0.0098 0.0098 1.43 1.367 0.9009 3212447 TimTec1_007145 CCCCc1n[nH]c2CC(C/C(=N/O)/c12)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E18 compound treatment 0.0018 0.00175 0.24 0.0088 0.00875 1.28 1.0719 0.8241 1208623 TimTec1_007146 CCCc1nc2ccccc2n1CC(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E19 compound treatment 0.0018 0.00175 0.24 0.0108 0.0108 1.58 1.2837 0.8042 3212448 TimTec1_007147 CCN(CC)CC(=O)OC1CC2CCC1(C)C2(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E20 compound treatment 0.0077 0.00774 1.05 0.0138 0.0138 2.02 2.167 0.9535 1568959 TimTec1_007148 CC1CCc2c(C(=O)N3CCCCC3)c(NC(=O)c4ccccc4)sc2C1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E21 compound treatment 0.0227 0.0227 3.07 0.0297 0.0297 4.34 5.2418 0.9857 1089037 TimTec1_007149 O=C(Nc1ccccc1)C2C(C3CC2C=C3)C(=O)Nc4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E22 compound treatment -0.0053 -0.00525 -0.71 0.0018 0.00175 0.26 -0.3214 -0.4255 1510856 TimTec1_007150 COc1ccc(NC(=O)CCN2CCCCC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E23 mock treatment -0.0013 -0.00125 -0.17 -0.0053 -0.00525 -0.77 -0.6617 -0.8429 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 E24 positive control -0.0923 -0.0923 -12.5 -0.0943 -0.0943 -13.78 -18.5778 -0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F01 compound treatment -0.0063 -0.00625 -0.85 -0.0063 -0.00625 -0.91 -1.2436 -0.9993 3212449 TimTec1_007151 COc1ccc(cc1)C(O)CNc2ccc(C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F02 compound treatment 0.0027 0.00275 0.37 -3.0E-4 -2.47E-4 -0.04 0.2378 0.6356 1155968 TimTec1_007152 CC(C)C1Nc2ccc(cc2C3C=CCC31)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F03 compound treatment 0.0047 0.00475 0.64 0.0057 0.00575 0.84 1.0491 0.9913 1259120 TimTec1_007153 CC(=O)Nc1c([nH]c2ccccc12)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F04 compound treatment 0.0018 0.00175 0.24 0.0027 0.00275 0.4 0.452 0.9682 3212450 TimTec1_007154 Cc1ccc2[nH]c(=O)c(CN(C3CCCCC3)C(=O)c4cccs4)cc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F05 compound treatment -0.0043 -0.00425 -0.58 -0.0032 -0.00325 -0.47 -0.7423 -0.9954 1251350 TimTec1_007155 COc1ccc(CNCc2ccco2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F06 compound treatment -0.0053 -0.00525 -0.71 -0.0022 -0.00225 -0.33 -0.7347 -0.9385 1187651 TimTec1_007156 OCc1ccccc1CNC2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F07 compound treatment -0.0093 -0.00929 -1.26 -3.0E-4 -2.47E-4 -0.04 -0.9148 -0.7271 3086933 TimTec1_007157 Clc1ccc(Cn2nnc(n2)c3ccccc3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F08 compound treatment 0.0057 0.00575 0.78 0.0108 0.0108 1.58 1.6666 0.9469 1430421 TimTec1_007158 Cc1cccc(NC(=O)C2(CCOCC2)c3ccccc3)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F09 compound treatment -0.0143 -0.0143 -1.94 0.0078 0.0078 1.14 -0.5626 -0.2504 1706906 TimTec1_007159 O=C(Cc1cccs1)Nc2cccc(c2)c3nnc(o3)c4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F10 compound treatment -0.0143 -0.0143 -1.94 -0.0173 -0.0173 -2.53 -3.1559 -0.9913 1276179 TimTec1_007160 OCC(C(=O)OC1CN2CCC1CC2)(c3ccccc3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F11 compound treatment 0.0027 0.00275 0.37 0.0057 0.00575 0.84 0.8577 0.9329 1576381 TimTec1_007161 CCN1CCN(CC1)C(=O)c2ccc(NC(=O)C)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F12 compound treatment -0.0213 -0.0213 -2.88 -0.0243 -0.0243 -3.55 -4.5492 -0.9947 1346949 TimTec1_007162 O=C(NC(c1ccccc1)c2ccccc2)C3COC4C=CC=CC4O3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F13 compound treatment 0.0037 0.00375 0.51 0.0088 0.00875 1.28 1.2633 0.9181 3086988 TimTec1_007163 CCCN1C(=O)C(O)(C/C(=N\O)/C)c2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F14 compound treatment 0.0297 0.0297 4.02 0.0298 0.0298 4.35 5.9222 0.9992 1714688 TimTec1_007164 Cc1ccc(cc1)C2(CC(=O)Nc3ccccc3C)CCOC(C)(C)C2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F15 compound treatment 0.0187 0.0187 2.53 0.0168 0.0168 2.46 3.5261 0.9999 1704815 TimTec1_007165 O=C(Cc1cccs1)NC(c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F16 compound treatment 0.0047 0.00475 0.64 0.0118 0.0118 1.72 1.6742 0.9096 3212451 TimTec1_007166 O=C(NC1CCCC1)C(N(Cc2cccs2)C(=O)c3csnn3)c4ccncc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F17 compound treatment 0.0027 0.00275 0.37 0.0108 0.0108 1.58 1.3794 0.8506 3086991 TimTec1_007167 CCCC(NC(=O)c1ccco1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F18 compound treatment -0.0203 -0.0203 -2.75 -0.0113 -0.0113 -1.65 -3.1103 -0.9703 1420604 TimTec1_007168 C(CN1CCNCC1)OC(c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F19 compound treatment 0.0067 0.0067 0.91 0.0137 0.0137 2.0 2.0571 0.9359 1477182 TimTec1_007169 O=C(CC1c2ccccc2Oc3ccccc13)NCc4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F20 compound treatment 0.0027 0.00275 0.37 0.0077 0.00775 1.13 1.0643 0.8925 3212452 TimTec1_007170 COc1ccc(cc1)C(=O)CN2C(=O)COc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F21 compound treatment -0.0133 -0.0133 -1.8 -0.0032 -0.00325 -0.47 -1.6086 -0.8639 3086994 TimTec1_007171 CCc1ccc(CN2CCNCC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F22 compound treatment 8.0E-4 7.5E-4 0.1 0.0067 0.00675 0.99 0.7695 0.7758 3212453 TimTec1_007172 O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc3ccccc3N4CCOCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F23 mock treatment -3.0E-4 -2.5E-4 -0.03 -0.0022 -0.00225 -0.33 -0.256 -0.7758 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 F24 positive control -0.0923 -0.0923 -12.5 -0.0933 -0.0933 -13.63 -18.4745 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G01 compound treatment -0.0013 -0.00125 -0.17 -0.0043 -0.00425 -0.62 -0.5584 -0.8682 3086996 TimTec1_007173 Cc1cc(C)nc(SCC(=O)C2CC2)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G02 compound treatment 7.0E-4 7.48E-4 0.1 8.0E-4 7.53E-4 0.11 0.1494 0.9991 1541773 TimTec1_007174 COc1ccc2nc(sc2c1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G03 compound treatment 0.0097 0.0097 1.31 0.0068 0.0068 0.99 1.6314 0.9906 1164972 TimTec1_007175 Oc1cccnc1NC(=O)c2c(O)c3cccc4CCn(c2=O)c43 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G04 compound treatment 0.0047 0.00475 0.64 0.0057 0.00575 0.84 1.0491 0.9913 1545465 TimTec1_007176 CC(C)CC(=O)N1CCN(CC1)C(=O)COc2ccc(cc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G05 compound treatment 0.0027 0.00275 0.37 0.0067 0.00675 0.99 0.961 0.9112 1921627 TimTec1_007177 OC1CC(N(Cc2ccccc2)C1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G06 compound treatment 0.0027 0.00275 0.37 0.0078 0.0078 1.14 1.0695 0.8917 1246123 TimTec1_007178 CC(C)C(=O)Nc1sc(C)c(C)c1C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G07 compound treatment -0.0943 -0.0943 -12.77 -0.0873 -0.0873 -12.76 -18.046 -1.0 1253428 TimTec1_007179 Brc1ccc(cc1)C(=O)CCN2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G08 compound treatment 0.0037 0.00375 0.51 0.0057 0.00575 0.84 0.9534 0.9708 1492540 TimTec1_007180 CCc1ccc(cc1)c2ccc(C(=O)O)n2C=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G09 compound treatment 0.0067 0.0067 0.91 0.0178 0.0178 2.6 2.4807 0.9005 1193373 TimTec1_007181 O=C(Cn1nnc(n1)c2ccccc2)Nc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G10 compound treatment -0.0063 -0.00625 -0.85 0.0018 0.00175 0.26 -0.4171 -0.4719 1348653 TimTec1_007182 CN(C)CCOC(=O)c1cc2ccccc2o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G11 compound treatment -0.0393 -0.0393 -5.32 -0.0232 -0.0232 -3.39 -6.1586 -0.9763 3212764 TimTec1_007183 CC(C)CSc1ncnc2scc(c3ccccc3)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G12 compound treatment -3.0E-4 -2.5E-4 -0.03 0.0037 0.00375 0.55 0.3639 0.6623 3087000 TimTec1_007184 CCSc1cc(C)nc(NC(=O)CC)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G13 compound treatment 0.0047 0.00475 0.64 0.0067 0.00675 0.99 1.1524 0.9785 3212765 TimTec1_007185 CC1(CC2CC(C)(C)C1)CN2C(=O)c3ccccc3NC(=O)c4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G14 compound treatment -0.0043 -0.00426 -0.58 0.0047 0.00475 0.69 0.0833 0.0923 1024239 TimTec1_007186 COc1ccc(cc1)C(=O)CCN2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G15 compound treatment 0.0624 0.0624 8.45 0.0477 0.0477 6.97 10.9018 0.9954 1148203 TimTec1_007187 Nc1c(C#N)c(NCC=C)sc1C(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G16 compound treatment 0.0167 0.0167 2.26 0.0217 0.0217 3.17 3.8409 0.9862 3087003 TimTec1_007188 O=c1[nH]cnc2c1sc3nc(cc(c4ccccc4)c32)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G17 compound treatment 0.0047 0.0047 0.64 0.0168 0.0168 2.46 2.186 0.8619 1761275 TimTec1_007189 Cc1cccc2cc(CN(Cc3ccccc3)C(=O)c4ccccc4)c(=O)[nH]c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G18 compound treatment -0.0013 -0.00125 -0.17 0.0067 0.00675 0.99 0.5781 0.5774 1350623 TimTec1_007190 Clc1ccccc1C2CC(=O)NC(=C2C#N)SCC=C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G19 compound treatment 0.0047 0.00475 0.64 0.0088 0.00875 1.28 1.3591 0.9494 1434575 TimTec1_007191 CC(SCCc1ccccn1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G20 compound treatment -0.0043 -0.00425 -0.58 0.0037 0.00375 0.55 -0.019 -0.024 1246459 TimTec1_007192 CCOC(=O)C1=C(N)OC2=C(C1c3ccc(OC)cc3)C(=O)CCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G21 compound treatment 0.0277 0.0277 3.75 0.0328 0.0328 4.79 6.0407 0.9926 1436571 TimTec1_007193 Cc1ccc(cc1)c2cc3nc(cc(N)n3n2)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G22 compound treatment 0.0027 0.00275 0.37 0.0098 0.00975 1.43 1.2709 0.8629 1384558 TimTec1_007194 Clc1ccccc1NC(=O)C2(CCOCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G23 mock treatment -3.0E-4 -2.5E-4 -0.03 0.0037 0.00375 0.55 0.3639 0.6623 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 G24 positive control -0.0923 -0.0923 -12.5 -0.0913 -0.0913 -13.34 -18.2678 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H01 compound treatment 0.0247 0.0247 3.34 0.0398 0.0398 5.82 6.4767 0.9655 1215845 TimTec1_007195 Cc1cc(C(=O)OCC(=O)c2cccs2)c3ccccc3n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H02 compound treatment 0.0037 0.00375 0.51 0.0047 0.00475 0.69 0.8501 0.9881 1761483 TimTec1_007196 Cc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)c4ccco4)cc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H03 compound treatment 0.0137 0.0137 1.85 0.0168 0.0168 2.46 3.0475 0.9904 3212766 TimTec1_007197 CC(C)OC(=O)CSc1ncnc2scc(c3ccccc3)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H04 compound treatment 0.0037 0.00375 0.51 0.0067 0.00675 0.99 1.0567 0.9523 3087045 TimTec1_007198 OC(=O)C1(CCCC1)S(=O)(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H05 compound treatment 0.0037 0.00375 0.51 0.0067 0.00675 0.99 1.0567 0.9523 1782560 TimTec1_007199 O=C(CCNc1n[nH]c(=O)[nH]c1=O)NCc2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H06 compound treatment 0.0047 0.0047 0.64 0.0127 0.0127 1.86 1.7624 0.8982 1787855 TimTec1_007200 COc1ccccc1NC(=O)C(Cc2ccc(C)cc2)C#N 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H07 compound treatment 0.0207 0.0207 2.8 0.0367 0.0367 5.36 5.7736 0.9542 3212767 TimTec1_007201 Cc1ccc(N/C=C\2/C3CCC(C)(C2=O)C3(C)C)cc1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H08 compound treatment -0.0343 -0.0343 -4.64 -0.0233 -0.0233 -3.4 -5.6903 -0.9883 3212768 TimTec1_007202 CC1(C)CC(CCNCc2ccc3OCOc3c2)(Cc4ccccc4)CCO1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H09 compound treatment -0.0063 -0.0063 -0.85 0.0028 0.0028 0.41 -0.3134 -0.3313 3087048 TimTec1_007203 CN1CCN(CC1)c2nc(nc3ccccc23)N4CCN(CCO)CC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H10 compound treatment -0.0083 -0.0083 -1.12 0.0047 0.0047 0.69 -0.3086 -0.2343 1914315 TimTec1_007204 CC(=O)N/C(=C\c1ccccc1)/C(=O)Nc2ccc(O)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H11 compound treatment 0.0387 0.0387 5.24 0.0497 0.0497 7.26 8.8397 0.9872 1295223 TimTec1_007205 Cc1ccc(cc1)C(=O)c2c(NC(=O)c3ccncc3)sc4CCCCc24 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H12 compound treatment 0.0027 0.0027 0.37 0.0038 0.0038 0.56 0.6514 0.9794 3087050 TimTec1_007206 OC(=O)CSc1ncnc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H13 compound treatment 0.0047 0.00475 0.64 0.0067 0.00675 0.99 1.1524 0.9785 1660199 TimTec1_007207 CCOc1cc(CN2CCN(CC2)C(=O)CC(C)C)ccc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H14 compound treatment 0.0037 0.00375 0.51 0.0128 0.0128 1.87 1.6818 0.8676 1413084 TimTec1_007208 OC(=O)CSCC(=O)Nc1ccccc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H15 compound treatment 0.0037 0.00375 0.51 0.0098 0.00975 1.43 1.3667 0.9034 1396450 TimTec1_007209 COc1ccc(cc1)c2ccc(CCC(=O)O)o2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H16 compound treatment 8.0E-4 7.52E-4 0.1 0.0047 0.00475 0.69 0.5631 0.8022 3212769 TimTec1_007210 O=S(=O)(NC1CC2CCC1C2)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H17 compound treatment -0.0323 -0.0323 -4.37 -0.0253 -0.0253 -3.7 -5.7055 -0.9965 1132422 TimTec1_007211 CC(C)CCNC(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H18 compound treatment 0.0337 0.0337 4.56 0.0428 0.0428 6.25 7.6482 0.988 1184017 TimTec1_007212 Oc1c(ccc2cccnc12)C(NC(=O)c3ccccc3)c4ccc5OCOc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H19 compound treatment 0.0047 0.0047 0.64 0.0057 0.0057 0.83 1.0392 0.9911 1526246 TimTec1_007213 CCOc1ccc(cc1)c2cn3CCn4cccc4-c3c2C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H20 compound treatment -0.0153 -0.0153 -2.07 -0.0083 -0.00825 -1.2 -2.3166 -0.9668 1615914 TimTec1_007214 C(C1CCCCC1)N2CCN(Cc3ccccc3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H21 compound treatment -0.0013 -0.00125 -0.17 0.0037 0.00375 0.55 0.2681 0.4672 3212770 TimTec1_007215 FC(F)(F)C(=O)N(Cc1ccccc1)C(C(=O)NC2CCCC2)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H22 compound treatment -0.0153 -0.0153 -2.07 -0.0103 -0.0103 -1.5 -2.5284 -0.9877 1324827 TimTec1_007216 COc1ccc(CNC(C)c2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H23 mock treatment -3.0E-4 -2.5E-4 -0.03 0.0047 0.00475 0.69 0.4672 0.6719 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 H24 positive control -0.0913 -0.0913 -12.36 -0.0923 -0.0923 -13.49 -18.2754 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I01 compound treatment 0.0157 0.0157 2.13 0.0068 0.0068 0.99 2.2058 0.9401 3087054 TimTec1_007217 CCN(CC)C(=O)c1sc2nc(cc(c2c1N)C(F)(F)F)c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I02 compound treatment 0.0057 0.00575 0.78 0.0057 0.00575 0.84 1.1448 0.9993 3212771 TimTec1_007218 COc1cccc2cc(C(=O)Nc3ccccc3c4nnn(CC(=O)NC(C)(C)C)n4)c(=O)oc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I03 compound treatment 0.0207 0.0207 2.8 0.0258 0.0258 3.77 4.6474 0.9893 1785833 TimTec1_007219 CCCNC(=O)c1c(O)c2CCCCc2[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I04 compound treatment -0.0163 -0.0163 -2.21 -0.0123 -0.0123 -1.8 -2.8308 -0.9948 1143730 TimTec1_007220 CC1(C)CC(CCO1)(C(CO)CNCc2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I05 compound treatment -0.01 -0.01 -1.35 0.002 0.002 0.29 -0.7503 -0.5417 1623536 TimTec1_007221 OC1=C(COC1=O)C(=O)c2ccc(Cl)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I06 compound treatment -0.0153 -0.0153 -2.07 -0.0063 -0.00625 -0.91 -2.11 -0.9322 1590931 TimTec1_007222 O=S(=O)(CC(CN1CCCCC1)N2CCCCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I07 compound treatment -0.0023 -0.0023 -0.31 0.0048 0.0048 0.7 0.2761 0.3596 1668547 TimTec1_007223 Oc1ccc(cc1)c2cccc(n2)c3ccc(O)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I08 compound treatment -0.002 -0.002 -0.27 -0.002 -0.002 -0.29 -0.3977 -0.9993 1147480 TimTec1_007224 Cc1c(C#N)c(NC(=O)c2cccs2)sc1C(=O)N3CCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I09 compound treatment -0.0013 -0.00125 -0.17 8.0E-4 7.53E-4 0.11 -0.0418 -0.2072 1394770 TimTec1_007225 OCCCc1cn(c2ccccc2)c3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I10 compound treatment 0.0187 0.0187 2.53 0.0297 0.0297 4.34 4.8589 0.9671 1050975 TimTec1_007226 Cc1ccc(cc1)c2nnc(o2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I11 compound treatment -0.0233 -0.0233 -3.15 -0.0113 -0.0113 -1.65 -3.3975 -0.9544 1459697 TimTec1_007227 COc1cc(NC(=O)CCN2CCC(C)CC2)cc(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I12 compound treatment 0.029 0.029 3.93 0.028 0.028 4.09 5.6692 0.9998 1104871 TimTec1_007228 COC(=O)c1ccc2[n+]([O-])onc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I13 compound treatment -0.0073 -0.00725 -0.98 8.0E-4 7.53E-4 0.11 -0.6162 -0.6239 1491293 TimTec1_007229 COc1ccc2CC(O)c3cc4OCOc4cc3CCN(C)Cc2c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I14 compound treatment -0.0143 -0.0143 -1.94 -0.0022 -0.00225 -0.33 -1.601 -0.8154 3087121 TimTec1_007230 CC(Oc1ccccc1)C(=O)Nc2nnc(s2)C3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I15 compound treatment -0.0323 -0.0323 -4.37 -0.0183 -0.0183 -2.67 -4.9823 -0.9721 1557638 TimTec1_007231 O=C(CCN1CCc2ccccc2C1)Nc3ccc4CCCc4c3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I16 compound treatment 8.0E-4 7.5E-4 0.1 0.0077 0.00775 1.13 0.8729 0.7674 1332636 TimTec1_007232 NC(=O)CC1Sc2ccccc2NC1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I17 compound treatment -0.0183 -0.0183 -2.48 -0.0143 -0.0143 -2.09 -3.2288 -0.9964 1711213 TimTec1_007233 CN(CCC(=O)Nc1ccc2OCOc2c1)Cc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I18 compound treatment 0.0187 0.0187 2.53 0.0248 0.0248 3.62 4.3527 0.9846 3212772 TimTec1_007234 O=C(Nc1ccc(cc1)S(=O)(=O)N2CCCC2)/C=C/c3ccco3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I19 compound treatment 0.0027 0.00275 0.37 0.0088 0.00875 1.28 1.1676 0.8766 3087124 TimTec1_007235 CC1Oc2ccccc2OC1C(=O)N3CCOCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I20 compound treatment 0.0197 0.0197 2.67 0.0237 0.0237 3.46 4.3347 0.9917 1059391 TimTec1_007236 N1NC(=NN=C1c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I21 compound treatment -0.0053 -0.00525 -0.71 -0.0013 -0.00125 -0.18 -0.6313 -0.8605 1417338 TimTec1_007237 CCCCN(C)C(=O)C1CCN(Cc2ccc(OCC)cc2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I22 compound treatment -0.0263 -0.0263 -3.56 -0.0223 -0.0223 -3.26 -4.8212 -0.999 1447122 TimTec1_007238 O=C(COC(=O)c1ccccc1c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I23 mock treatment 0.0018 0.00175 0.24 0.0027 0.00275 0.4 0.452 0.9682 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 I24 positive control -0.0923 -0.0923 -12.5 -0.0953 -0.0953 -13.92 -18.6811 -0.9985 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J01 compound treatment 0.0018 0.00175 0.24 -3.0E-4 -2.47E-4 -0.04 0.142 0.5926 3087127 TimTec1_007239 O=C(CCCc1ccccc1)Nc2ccc3OCCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J02 compound treatment -3.0E-4 -3.0E-4 -0.04 0.0017 0.0017 0.25 0.1473 0.5841 1381726 TimTec1_007240 CC(C)CC(=O)N1C(C2=C(CC(C)(C)CC2=O)Nc3ccccc13)c4cccnc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J03 compound treatment 0.0037 0.00375 0.51 0.0047 0.00475 0.69 0.8501 0.9881 3087128 TimTec1_007241 O=C(Cc1ccccc1)N2CCN(CC2)C3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J04 compound treatment 0.0527 0.0527 7.13 0.0428 0.0428 6.25 9.467 0.9978 3212853 TimTec1_007242 COC(=O)C1=CN(CCc2ccc(OC)cc2)C=C(C1c3ccsc3)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J05 compound treatment -0.0243 -0.0243 -3.29 -0.0163 -0.0163 -2.38 -4.0098 -0.9874 3087130 TimTec1_007243 O=C(NCCC1=CCCCC1)c2ccc3snnc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J06 compound treatment 0.0047 0.0047 0.64 0.0128 0.0128 1.87 1.7727 0.8972 3212854 TimTec1_007244 Cc1ccc2nc(NC(=O)C(F)(F)F)sc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J07 compound treatment 0.0037 0.00375 0.51 0.0098 0.00975 1.43 1.3667 0.9034 3212855 TimTec1_007245 O=C(CC1CC2CCC1C2)NCc3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J08 compound treatment 0.0098 0.00975 1.32 0.0148 0.0148 2.16 2.4628 0.9719 3087132 TimTec1_007246 CCCC(C)C(=O)Nc1nnc(s1)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J09 compound treatment 0.0047 0.00475 0.64 0.0037 0.00375 0.55 0.8425 0.9969 1343394 TimTec1_007247 Cc1ccc(cc1)c2ccc(CCC(=O)O)[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J10 compound treatment -0.0223 -0.0223 -3.02 -0.0113 -0.0113 -1.65 -3.3018 -0.9596 3087133 TimTec1_007248 CN(C)c1ccc(cc1)C(CC=C)NCc2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J11 compound treatment 0.0027 0.00275 0.37 0.0138 0.0138 2.02 1.6894 0.8237 1169499 TimTec1_007249 CC(C)CNC(=O)c1ccc(Br)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J12 compound treatment 0.0018 0.00175 0.24 0.0098 0.00975 1.43 1.1752 0.8135 1620830 TimTec1_007250 NS(=O)(=O)c1cccc(c1)C(=O)NCc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J13 compound treatment -0.0053 -0.00525 -0.71 0.0057 0.00575 0.84 0.0919 0.0835 1204293 TimTec1_007251 Nc1ncnc2[nH]c(SCc3nc4ccccc4n3Cc5ccccc5)nc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J14 compound treatment 0.0047 0.00475 0.64 0.0118 0.0118 1.72 1.6742 0.9096 1737852 TimTec1_007252 OC(=O)c1ccc(cc1)N2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J15 compound treatment 0.0157 0.0157 2.13 0.0257 0.0257 3.76 4.1585 0.9637 3212856 TimTec1_007253 CCCC(C)C(=O)Nc1nnc(Cc2ccc(OC)cc2)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J16 compound treatment -0.0533 -0.0533 -7.22 -0.0433 -0.0433 -6.33 -9.5754 -0.9979 1787669 TimTec1_007254 OC(COCC1CCC=CC1)CN(Cc2ccccc2)Cc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J17 compound treatment -0.0193 -0.0193 -2.61 -0.0123 -0.0123 -1.8 -3.1179 -0.9833 1458427 TimTec1_007255 Oc1ccc(CN2CCCCC2)nc1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J18 compound treatment 0.0424 0.0424 5.74 0.0407 0.0407 5.95 8.2641 0.9998 1535978 TimTec1_007256 Oc1ccc2ccccc2c1C(NC(=O)CCc3ccccc3)c4ccc5OCOc5c4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J19 compound treatment 0.0057 0.0057 0.77 0.0097 0.0097 1.42 1.5482 0.9591 1729058 TimTec1_007257 CCOC(=O)c1c[nH]c2c(cccc2c1=O)C(=O)OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J20 compound treatment -3.0E-4 -2.5E-4 -0.03 0.0037 0.00375 0.55 0.3639 0.6623 1266090 TimTec1_007258 O=C(N1CCN(CC1)c2ncnc3sc4CCCCc4c23)c5ccco5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J21 compound treatment 0.0057 0.00575 0.78 0.0108 0.0108 1.58 1.6666 0.9469 1722077 TimTec1_007259 OC(=O)C1CNC(S1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J22 compound treatment 7.0E-4 7.0E-4 0.09 0.0027 0.0027 0.39 0.3463 0.8526 1633478 TimTec1_007260 OC(=O)c1c(NC(=O)c2ccc(F)cc2)scc1c3cccs3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J23 mock treatment 0.0037 0.00375 0.51 0.0037 0.00375 0.55 0.7468 0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 J24 positive control -0.0903 -0.0903 -12.22 -0.0913 -0.0913 -13.34 -18.0764 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K01 compound treatment 0.0227 0.0227 3.07 0.0258 0.0258 3.77 4.8389 0.9949 3087134 TimTec1_007261 Nc1c(sc2nc(cc(c12)C(F)(F)F)c3cccs3)C(=O)N4CCCCC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K02 compound treatment 0.0037 0.00375 0.51 -0.0013 -0.00125 -0.18 0.2302 0.4267 3212857 TimTec1_007262 Cc1cnc(cn1)C(=O)Nc2ccccc2c3nnn(CC(=O)NC4CCCC4)n3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K03 compound treatment -0.0032 -0.00325 -0.44 -0.0032 -0.00325 -0.47 -0.6465 -0.9993 1132974 TimTec1_007263 CC1CCCN(C1)C(=O)C2CCN(CC3CCCCC3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K04 compound treatment 0.0734 0.0734 9.94 0.0457 0.0457 6.68 11.7481 0.9813 3212858 TimTec1_007264 COC(=O)C1C(C(=C(CC1(C)O)Nc2ccc(C)cc2)C(=O)OC)c3ccc(Br)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K05 compound treatment 0.0047 0.00475 0.64 0.0067 0.00675 0.99 1.1524 0.9785 1418415 TimTec1_007265 COc1ccc(cc1OC)C(C)N(C)CCC(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K06 compound treatment 0.0057 0.00575 0.78 0.0108 0.0108 1.58 1.6666 0.9469 1367310 TimTec1_007266 OC(=O)C1CN(C(=O)C1)c2cccc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K07 compound treatment 0.0018 0.00175 0.24 0.0137 0.0137 2.0 1.5833 0.7853 1749464 TimTec1_007267 COC(=O)c1cccc(NC(=O)c2cnccn2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K08 compound treatment 0.0027 0.00275 0.37 0.0118 0.0118 1.72 1.4827 0.8404 1509871 TimTec1_007268 CCC(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K09 compound treatment -3.0E-4 -2.5E-4 -0.03 0.0067 0.00675 0.99 0.6738 0.6825 1244693 TimTec1_007269 CCN1CCCC1CNC(=O)c2ccccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K10 compound treatment 0.0057 0.00575 0.78 0.0118 0.0118 1.72 1.7699 0.9354 1569404 TimTec1_007270 C1CCN(CC1)c2ncnc3n(ncc23)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K11 compound treatment -0.0143 -0.0143 -1.94 -0.0032 -0.0032 -0.47 -1.6991 -0.8532 1600050 TimTec1_007271 Brc1ccc(cc1)C(=O)COC(=O)CSc2cccc3cccnc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K12 compound treatment -0.0303 -0.0303 -4.1 -0.0092 -0.00925 -1.35 -3.8558 -0.8928 1451391 TimTec1_007272 Oc1ccccc1C(CC(=O)NCc2ccccc2)NCc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K13 compound treatment 0.0018 0.00175 0.24 0.0067 0.00675 0.99 0.8653 0.8527 1622555 TimTec1_007273 COC(C(=O)NCc1ccc(C)cc1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K14 compound treatment 0.0047 0.00475 0.64 0.0118 0.0118 1.72 1.6742 0.9096 1244048 TimTec1_007274 OC(=O)C1(CCC(C1)Nc2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K15 compound treatment 0.0057 0.00575 0.78 0.0098 0.00975 1.43 1.5581 0.9595 1530042 TimTec1_007275 O=C(CCC1CCCC1)N2CCN(CC2)C(=O)COc3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K16 compound treatment -0.0423 -0.0423 -5.73 -0.0422 -0.0422 -6.17 -8.4088 -0.9993 1301695 TimTec1_007276 O=C(NCc1ccccc1)c2ccc(CN(c3ccccc3)S(=O)(=O)c4ccccc4)cc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K17 compound treatment -0.003 -0.003 -0.41 -0.003 -0.003 -0.44 -0.5968 -0.9993 3087135 TimTec1_007277 FC(F)(F)c1cc(nc2cc(nn12)C(=O)N3CCSCC3)c4ccco4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K18 compound treatment -0.0063 -0.0063 -0.85 -0.0213 -0.0213 -3.11 -2.8033 -0.8689 1164653 TimTec1_007278 Clc1ccc(NC(=O)CN(Cc2ccco2)C(=O)c3ccccc3)cc1Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K19 compound treatment 8.0E-4 7.5E-4 0.1 0.0018 0.00175 0.26 0.253 0.918 3087136 TimTec1_007279 CC(=O)Nc1nc(C)c(Cc2ccccc2)c(O)n1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K20 compound treatment -0.0022 -0.00225 -0.3 8.0E-4 7.53E-4 0.11 -0.1375 -0.4247 3212859 TimTec1_007280 COc1cc2CCN(C3CC4(C=CC(=O)C=C4)c(c32)c1OC)C(=O)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K21 compound treatment 0.006 0.006 0.81 0.008 0.008 1.17 1.4012 0.9842 1585233 TimTec1_007281 COc1ccc(cc1)C2N(CC=C)C(=O)C(=C2C(=O)c3ccccc3)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K22 compound treatment -0.0153 -0.0153 -2.07 -0.0092 -0.00925 -1.35 -2.4199 -0.9786 3087182 TimTec1_007282 CC(C)CCNCC1OCc2ccccc2CO1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K23 mock treatment 0.0027 0.00275 0.37 0.0018 0.00175 0.26 0.4444 0.9833 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 K24 positive control -0.0923 -0.0923 -12.5 -0.0883 -0.0883 -12.9 -17.9579 -0.9999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L01 compound treatment -3.0E-4 -2.5E-4 -0.03 -3.0E-4 -2.47E-4 -0.04 -0.0494 -0.9995 1537215 TimTec1_007283 S=c1n(CN2CCOCC2)nnn1C3CCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L02 compound treatment 0.0018 0.00175 0.24 -3.0E-4 -2.47E-4 -0.04 0.142 0.5926 1303821 TimTec1_007284 COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(O)c(OC)c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L03 compound treatment 0.0027 0.00275 0.37 8.0E-4 7.53E-4 0.11 0.3411 0.8785 3087183 TimTec1_007285 COc1cccc(OC)c1C(=O)Nc2nnc(CC(C)(C)C)s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L04 compound treatment 0.0018 0.00175 0.24 -0.0013 -0.00125 -0.18 0.0387 0.1296 3087184 TimTec1_007286 CCN(CC)Cc1c(CC(C)C)oc(C)c1C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L05 compound treatment 0.0018 0.00175 0.24 8.0E-4 7.53E-4 0.11 0.2454 0.9392 3087185 TimTec1_007287 O=C(N1CCCCC1)c2ccc3snnc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L06 compound treatment 0.0147 0.0147 1.99 0.0197 0.0197 2.88 3.4428 0.9837 1320337 TimTec1_007288 Cc1ccc(NC(=O)CNc2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L07 compound treatment 0.0527 0.0527 7.13 0.0587 0.0587 8.58 11.1097 0.9958 3087186 TimTec1_007289 Cc1cccc2cc(C(N(Cc3ccco3)Cc4ccccc4)c5nnnn5C(C)(C)C)c(=O)[nH]c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L08 compound treatment -3.0E-4 -3.0E-4 -0.04 0.0068 0.0068 0.99 0.6742 0.6777 1784505 TimTec1_007290 Cc1ccc(cc1)n2nc-3c(CCc4nonc43)[n+]2[O-] 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L09 compound treatment 0.0018 0.00175 0.24 0.0077 0.00775 1.13 0.9686 0.8369 1715611 TimTec1_007291 CC(C)c1ccc(cc1)N2CC(CC2=O)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L10 compound treatment -3.0E-4 -3.0E-4 -0.04 0.0077 0.00775 1.13 0.7723 0.6814 3212860 TimTec1_007292 FC(F)(F)C(=O)N(Cc1ccc2OCOc2c1)C(C(=O)NC3CCCCC3)c4ccccn4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L11 compound treatment 0.0027 0.00275 0.37 0.0057 0.00575 0.84 0.8577 0.9329 1196884 TimTec1_007293 CCCn1c(=O)c(c(O)c2ccccc12)c3nc4ccccc4c(=O)[nH]3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L12 compound treatment 7.0E-4 7.0E-4 0.09 0.0158 0.0158 2.31 1.6998 0.7355 1066059 TimTec1_007294 CN1C(CC(=O)CC1c2ccccc2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L13 compound treatment 0.0397 0.0397 5.37 0.0538 0.0538 7.86 9.3591 0.9828 1212761 TimTec1_007295 CC1(C)OC(=O)N(c2ccccc2)C31Oc4cc5ccccc5cc4C=C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L14 compound treatment -3.0E-4 -3.0E-4 -0.04 0.0067 0.00675 0.99 0.669 0.6775 3087187 TimTec1_007296 CC(C)N(C(C)C)c1nnc(N)s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L15 compound treatment -0.0213 -0.0213 -2.88 -0.0153 -0.0153 -2.24 -3.6193 -0.9921 3212861 TimTec1_007297 CCN(CC)CCCNc1ncnc2sc3CCC(C)Cc3c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L16 compound treatment -0.0063 -0.00625 -0.85 0.0037 0.00375 0.55 -0.2105 -0.2088 1625654 TimTec1_007298 C(CN1C2CCC1C=CC2)N3C4CCC3C=CC4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L17 compound treatment 8.0E-4 7.5E-4 0.1 0.0047 0.00475 0.69 0.5629 0.802 3212862 TimTec1_007299 FC(F)(F)C(=O)NCc1ccc2OCOc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L18 compound treatment -0.0213 -0.0213 -2.88 -0.0222 -0.0222 -3.24 -4.3322 -0.9983 3212863 TimTec1_007300 COC(=O)c1cc(no1)c2ccc3OCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L19 compound treatment -0.0143 -0.0143 -1.94 -0.0123 -0.0123 -1.8 -2.6393 -0.9993 1270867 TimTec1_007301 CCCC(CCC)C(=O)NC1CCN(Cc2ccccc2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L20 compound treatment 0.0047 0.00475 0.64 8.0E-4 7.53E-4 0.11 0.5325 0.8162 3212864 TimTec1_007302 OC(=O)CN1C(=O)CSc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L21 compound treatment -0.0013 -0.00125 -0.17 -3.0E-4 -2.47E-4 -0.04 -0.1451 -0.839 1632361 TimTec1_007303 CC(=O)Nc1cccc(c1)C(=O)N2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L22 compound treatment 0.0027 0.00275 0.37 0.0018 0.00175 0.26 0.4444 0.9833 3087188 TimTec1_007304 Nc1nc2ccc(CC(=O)O)cc2s1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L23 mock treatment 7.0E-4 7.48E-4 0.1 8.0E-4 7.53E-4 0.11 0.1494 0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 L24 positive control -0.0923 -0.0923 -12.5 -0.0943 -0.0943 -13.78 -18.5778 -0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M01 compound treatment -0.0213 -0.0213 -2.88 -0.0182 -0.0182 -2.66 -3.9189 -0.9992 3211168 TimTec1_007305 Brc1ccc(N/C=C\2/Sc3ccccc3C2=O)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M02 compound treatment 0.0057 0.00575 0.78 -3.0E-4 -2.47E-4 -0.04 0.525 0.6736 3087189 TimTec1_007306 Clc1ccc2nc(nc(c3ccccc3)c2c1)n4nc5ccccc5n4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M03 compound treatment -0.0043 -0.00425 -0.58 -0.0053 -0.00525 -0.77 -0.9489 -0.99 1413726 TimTec1_007307 CC1CCN(CC1)C(=O)C2CCN(CC3CCCCC3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M04 compound treatment 0.0067 0.00675 0.91 0.0018 0.00175 0.26 0.8273 0.8717 3087190 TimTec1_007308 O=C(CCC1CCCC1)N2CCN(CC3CCC=CC3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M05 compound treatment 0.0217 0.0217 2.94 0.0548 0.0548 8.01 7.7393 0.9074 3211169 TimTec1_007309 Cc1cc2nn(nc2cc1NC(=O)c3cccs3)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M06 compound treatment -0.0103 -0.0103 -1.39 8.0E-4 7.53E-4 0.11 -0.9081 -0.6493 1787986 TimTec1_007310 CC1(C)CC(CC(C)(C)N1)NC(=O)c2cccc3ccccc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M07 compound treatment -0.0363 -0.0363 -4.91 -0.0332 -0.0332 -4.85 -6.9046 -1.0 1163680 TimTec1_007311 O=C1C(=C(C#N)c2nc3ccccc3[nH]2)C(=O)c4ccccc14 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M08 compound treatment 0.0027 0.00275 0.37 0.0108 0.0108 1.58 1.3794 0.8506 1392143 TimTec1_007312 CC(C)C(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M09 compound treatment -0.0163 -0.0163 -2.21 -0.0053 -0.00525 -0.77 -2.1024 -0.9 1649591 TimTec1_007313 COc1ccccc1N2CCN(Cc3ccc(SC)cc3)CC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M10 compound treatment 7.0E-4 7.0E-4 0.09 0.0057 0.0057 0.83 0.6563 0.7825 1308504 TimTec1_007314 CN(C)C(=O)COc1ccc2c(C)cc(=O)oc2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M11 compound treatment 0.0127 0.0127 1.72 0.0068 0.0068 0.99 1.9186 0.9661 1709084 TimTec1_007315 Cc1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)OC4=C2C(=O)CC(C)(C)C4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M12 compound treatment -0.0103 -0.0103 -1.39 -0.0043 -0.00425 -0.62 -1.4247 -0.9335 3087191 TimTec1_007316 CN(C)CCCNc1ncnc2ccccc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M13 compound treatment 0.0027 0.00275 0.37 0.0057 0.00575 0.84 0.8577 0.9329 3211170 TimTec1_007317 CN(Cc1c(C)nn(C)c1C)C(=O)c2cnn3C(CC(Nc23)c4ccccc4)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M14 compound treatment 0.0018 0.00175 0.24 0.0057 0.00575 0.84 0.7619 0.8724 1229927 TimTec1_007318 O=C(NC1CS(=O)(=O)CC1NCc2ccco2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M15 compound treatment -0.0043 -0.00425 -0.58 -0.0083 -0.00825 -1.2 -1.2588 -0.9428 1657371 TimTec1_007319 COc1ccc(CCN(C)CCC(=O)Nc2c(C)cc(C)cc2C)cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M16 compound treatment -0.0203 -0.0203 -2.75 -0.0223 -0.0223 -3.26 -4.2468 -0.9964 1600235 TimTec1_007320 COc1ccc(cc1)c2cc(c3ccco3)c(C#N)c(N)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M17 compound treatment 0.0047 0.00474 0.64 0.0157 0.0157 2.29 2.0762 0.8714 3087192 TimTec1_007321 Cc1sc2ncnc(SCC(=O)c3ccccc3)c2c1C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M18 compound treatment -0.0053 -0.0053 -0.72 -0.0022 -0.0022 -0.32 -0.7343 -0.9342 3211171 TimTec1_007322 Oc1ccccc1/C=N/c2ccccc2Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M19 compound treatment -0.0013 -0.00125 -0.17 -0.0052 -0.0052 -0.76 -0.6565 -0.844 1238816 TimTec1_007323 NC1=C(C(=O)CN1C2CCCCC2)c3nc4ccccc4s3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M20 compound treatment 0.0018 0.00175 0.24 8.0E-4 7.53E-4 0.11 0.2454 0.9392 1918338 TimTec1_007324 CC1(C)CC(=O)C=C(C1)NCCCN2CCOCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M21 compound treatment -0.0133 -0.0133 -1.8 -0.0132 -0.0132 -1.93 -2.6366 -0.9994 1143746 TimTec1_007325 CC(=O)Nc1cc(nn1Cc2ccc(Cl)cc2)c3ccc(Br)cc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M22 compound treatment -0.0203 -0.0203 -2.75 -0.0153 -0.0153 -2.24 -3.5236 -0.9947 3211172 TimTec1_007326 CC(=C)CC(Nc1ccc(C)cc1)c2ccco2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M23 mock treatment 8.0E-4 7.5E-4 0.1 8.0E-4 7.53E-4 0.11 0.1496 0.9992 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 M24 positive control -0.0943 -0.0943 -12.77 -0.0943 -0.0943 -13.78 -18.7692 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N01 compound treatment -0.0123 -0.0123 -1.67 -0.0103 -0.0103 -1.5 -2.2412 -0.9987 1282781 TimTec1_007327 OC(COCc1ccc2OCOc2c1)CN3CCN(CC3)c4ccc(F)cc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N02 compound treatment -3.0E-4 -2.5E-4 -0.03 -0.0053 -0.00525 -0.77 -0.566 -0.7376 1422214 TimTec1_007328 OCCN1CCN(CC1)C(=O)CSc2nc3ccccc3c(=O)n2c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N03 compound treatment 0.0027 0.0027 0.37 -0.0042 -0.0042 -0.61 -0.1751 -0.2453 3211173 TimTec1_007329 CC(C)OC(=O)CCc1nc2ccccc2nc1O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N04 compound treatment 8.0E-4 7.5E-4 0.1 -0.0022 -0.00225 -0.33 -0.1603 -0.4665 1325424 TimTec1_007330 NS(=O)(=O)c1ccc(cc1)N2CCCC2=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N05 compound treatment 0.0018 0.00175 0.24 0.0077 0.00775 1.13 0.9686 0.8369 1492718 TimTec1_007331 CCn1c(N)nc2n(C)c(=O)[nH]c(=O)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N06 compound treatment 7.0E-4 7.48E-4 0.1 0.0047 0.00475 0.69 0.5627 0.8018 1327606 TimTec1_007332 Cc1oc(c(CO)c1C(=O)O)C(C)(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N07 compound treatment -0.0123 -0.0123 -1.67 -0.0113 -0.0113 -1.65 -2.3445 -1.0 3211174 TimTec1_007333 CC(C)C(=O)Nc1ccc(cc1)c2nc3cc(NC(=O)C(C)C)ccc3[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N08 compound treatment -0.0123 -0.0123 -1.67 -2.0E-4 -1.97E-4 -0.03 -1.1977 -0.7192 1130123 TimTec1_007334 Cc1ccc2nc(O)c(CCC(=O)O)c(C)c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N09 compound treatment -0.0193 -0.0193 -2.61 -0.0043 -0.00425 -0.62 -2.2862 -0.8514 1553061 TimTec1_007335 C(N1CCOCC1)c2nc3ccccc3[nH]2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N10 compound treatment 7.0E-4 7.0E-4 0.09 0.0057 0.0057 0.83 0.6563 0.7825 1761372 TimTec1_007336 Cc1ccc2cc(CN(Cc3ccccc3)C(=O)c4ccccc4C)c(=O)[nH]c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N11 compound treatment 8.0E-4 7.5E-4 0.1 0.0018 0.00175 0.26 0.253 0.918 1409640 TimTec1_007337 OC(=O)C1(CCC(=O)C1)c2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N12 compound treatment 8.0E-4 7.5E-4 0.1 -0.0022 -0.00225 -0.33 -0.1603 -0.4665 3211175 TimTec1_007338 CC1(C)CC(CC(C)(C)N1)NCc2ccncc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N13 compound treatment 0.0027 0.00275 0.37 0.0018 0.00175 0.26 0.4444 0.9833 3211176 TimTec1_007339 COc1cccc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N14 compound treatment 0.0027 0.00275 0.37 -0.0032 -0.00325 -0.47 -0.0722 -0.1197 3087193 TimTec1_007340 COC(=O)CN1C(=O)COc2ccc(C)cc12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N15 compound treatment -0.0323 -0.0323 -4.37 -0.0122 -0.0122 -1.78 -4.352 -0.9217 1267449 TimTec1_007341 CC(C)Cc1ccc2c(N)c(sc2n1)C(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N16 compound treatment -0.0013 -0.0013 -0.18 0.0058 0.0058 0.85 0.4751 0.5487 3211177 TimTec1_007342 Cc1cc(Cl)ccc1OCCCC(=O)Nc2ccccc2C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N17 compound treatment 0.0247 0.0247 3.34 0.0328 0.0328 4.79 5.7535 0.9845 1220509 TimTec1_007343 N(c1ccccc1)c2nc(Nc3ccccc3)nc(Oc4ccccc4)n2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N18 compound treatment 0.0047 0.00475 0.64 0.0027 0.00275 0.4 0.7392 0.9745 1849790 TimTec1_007344 O=C(COC(=O)c1ccco1)NC2CCCCC2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N19 compound treatment -0.0013 -0.0013 -0.18 -0.0022 -0.0022 -0.32 -0.3514 -0.9599 3087194 TimTec1_007345 O=S1(=O)C=C(N2CCOCC2)c3ccccc31 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N20 compound treatment -0.0043 -0.00425 -0.58 -0.0043 -0.00425 -0.62 -0.8456 -0.9993 1673885 TimTec1_007346 COCC(C)NCc1cccc(Br)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N21 compound treatment -3.0E-4 -2.5E-4 -0.03 -0.0043 -0.00425 -0.62 -0.4627 -0.7445 3211178 TimTec1_007347 O=C(CCCc1c[nH]c2ccccc12)N3CCCCCC3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N22 compound treatment 0.0018 0.00175 0.24 0.0037 0.00375 0.55 0.5553 0.9296 1139076 TimTec1_007348 CC1CC(c2ccccc2)n3ncnc3N1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N23 mock treatment 7.0E-4 7.48E-4 0.1 -0.0013 -0.00125 -0.18 -0.0572 -0.2743 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 N24 positive control -0.0963 -0.0963 -13.04 -0.0943 -0.0943 -13.78 -18.9607 -0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O01 compound treatment -0.0193 -0.0193 -2.61 -0.0213 -0.0213 -3.11 -4.0478 -0.9962 1243484 TimTec1_007349 CC(C)C(=O)NC(c1ccc2cccnc2c1O)c3ccc(Cl)cc3Cl 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O02 compound treatment -0.0032 -0.00325 -0.44 -0.0043 -0.00425 -0.62 -0.7498 -0.9858 1718539 TimTec1_007350 O=C(CC1CCCCC1)Nc2ccc3OCCOc3c2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O03 compound treatment 0.0237 0.0237 3.21 0.0057 0.0057 0.83 2.858 0.8622 3211179 TimTec1_007351 COc1ccc(cc1)c2cc(n3ncc(C(=O)NC(C)(C)C)c3n2)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O04 compound treatment -0.0243 -0.0243 -3.29 -0.0233 -0.0233 -3.4 -4.733 -0.9999 1737590 TimTec1_007352 COc1ccc(CN2CCN(Cc3cccc4ccccc34)CC2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O05 compound treatment -0.0053 -0.00529 -0.72 -0.0073 -0.00725 -1.06 -1.2551 -0.9819 3087195 TimTec1_007353 CC(NC(=O)C1C2CC(C)(NC1=O)Oc3ccccc23)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O06 compound treatment -0.0043 -0.0043 -0.58 -0.0113 -0.0113 -1.65 -1.5787 -0.902 1548745 TimTec1_007354 CC(OC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1)C(=O)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O07 compound treatment -0.0032 -0.00325 -0.44 -3.0E-4 -2.47E-4 -0.04 -0.3366 -0.7625 3087196 TimTec1_007355 CC(Sc1nc(C)cc(C)n1)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O08 compound treatment -0.0023 -0.0023 -0.31 -0.0063 -0.0063 -0.92 -0.8707 -0.8964 3211180 TimTec1_007356 Cc1cc(=O)oc2[nH]nc(c3ccccc3)c12 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O09 compound treatment -0.0133 -0.0133 -1.8 -0.0083 -0.00825 -1.2 -2.1251 -0.9809 1303989 TimTec1_007357 C(OC(CN1CCCC1)CN2CCCC2)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O10 compound treatment -0.0043 -0.00425 -0.58 -0.0022 -0.00225 -0.33 -0.6389 -0.9646 1593421 TimTec1_007358 NC(=O)c1ccc2[nH]c3CCCCc3c2c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O11 compound treatment -0.0013 -0.00125 -0.17 -3.0E-4 -2.47E-4 -0.04 -0.1451 -0.839 3211181 TimTec1_007359 Nc1nc(NC(=O)c2ccco2)nn1c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O12 compound treatment -0.0022 -0.00225 -0.3 -0.0053 -0.00525 -0.77 -0.7574 -0.9182 1296021 TimTec1_007360 COc1ccc(cc1)C(=O)N2CCN(CC2)C(C)C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O13 compound treatment -0.0032 -0.00325 -0.44 -0.0053 -0.00525 -0.77 -0.8532 -0.9652 1153011 TimTec1_007361 CC1CCN(CC1)C(=O)CCCC(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O14 compound treatment 0.0037 0.00375 0.51 0.0068 0.0068 0.99 1.0619 0.9514 1079167 TimTec1_007362 CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4ccccc4Cl)C(=O)CC(C)(C)C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O15 compound treatment 0.0207 0.0207 2.8 0.0278 0.0278 4.06 4.8541 0.9836 1388332 TimTec1_007363 CNC(=O)c1c(O)c2ccccc2[nH]c1=O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O16 compound treatment -0.0293 -0.0293 -3.97 -0.0363 -0.0363 -5.3 -6.5548 -0.9898 3211244 TimTec1_007364 O/N=C/c1c(OCc2ccccc2)ccc3ccccc13 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O17 compound treatment -0.0053 -0.00525 -0.71 -0.0073 -0.00725 -1.06 -1.2512 -0.9812 1449392 TimTec1_007365 CCN(CC)c1ccc(CC(=O)NC(C)Cc2ccccc2)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O18 compound treatment -0.0093 -0.0093 -1.26 -0.0063 -0.0063 -0.92 -1.5408 -0.9881 1229289 TimTec1_007366 CCc1ccc(cc1)C2C(=C(C)NC3=C2C(=O)CCC3)C(=O)Nc4ccccc4C 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O19 compound treatment -0.0073 -0.00725 -0.98 -0.0073 -0.00725 -1.06 -1.4427 -0.9993 1499628 TimTec1_007367 OC(CNc1nc2ccccc2s1)c3ccccc3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O20 compound treatment -0.0103 -0.0103 -1.39 -0.0102 -0.0102 -1.49 -2.0394 -0.9995 1146614 TimTec1_007368 O=C(CC1CCCCC1)Nc2nc3ccccc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O21 compound treatment 0.0534 0.0534 7.23 0.055 0.055 8.04 10.7945 0.9986 1429365 TimTec1_007369 CCOc1ccc(Nc2nc3c(C)cccc3cc2C#N)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O22 compound treatment -0.0053 -0.0053 -0.72 -0.0022 -0.0022 -0.32 -0.7343 -0.9342 1134013 TimTec1_007370 CC1(C)CC(=O)C2=C(C1)NC3=C(C2c4cccc(F)c4)C(=O)CC(C)(C)C3 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O23 mock treatment -0.0022 -0.00225 -0.3 -0.0043 -0.00425 -0.62 -0.6541 -0.9463 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 O24 positive control -0.0943 -0.0943 -12.77 -0.0953 -0.0953 -13.92 -18.8725 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P01 compound treatment -0.0073 -0.00725 -0.98 -0.0053 -0.00525 -0.77 -1.2361 -0.9925 1386295 TimTec1_007371 CC(C)(C)C(=O)N1CCN(Cc2ccccc2)CC1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P02 compound treatment -0.0032 -0.00325 -0.44 -0.0013 -0.00125 -0.18 -0.4399 -0.9239 3087246 TimTec1_007372 O=C(CSc1ncnc2sc3CCCCc3c12)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P03 compound treatment -0.0103 -0.0103 -1.39 -0.0112 -0.0112 -1.64 -2.1428 -0.9968 3087247 TimTec1_007373 Oc1cc(nn1c2nc3ccccc3s2)c4ccccc4 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P04 compound treatment -3.0E-4 -3.0E-4 -0.04 0.0098 0.0098 1.43 0.9841 0.6868 1158378 TimTec1_007374 O=C(C(c1ccccc1)c2ccccc2)N3CCc4ccccc34 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P05 compound treatment -0.0243 -0.0243 -3.29 -0.0373 -0.0373 -5.45 -6.1795 -0.9708 1653550 TimTec1_007375 O=C(Cc1cccs1)Nc2nc3ccccc3s2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P06 compound treatment -0.0023 -0.0023 -0.31 -0.0063 -0.0063 -0.92 -0.8707 -0.8964 3211245 TimTec1_007376 CCOC(=O)COc1nc(cc(n1)C(F)(F)F)c2cccs2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P07 compound treatment -0.0043 -0.00425 -0.58 -0.0022 -0.00225 -0.33 -0.6389 -0.9646 1544065 TimTec1_007377 COc1cc2CN(C)CC3(CCC(O)CC3)c2cc1OC 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P08 compound treatment -0.0043 -0.00425 -0.58 -0.0022 -0.00225 -0.33 -0.6389 -0.9646 3211246 TimTec1_007378 Cc1nc(N)nc(C)c1Cc2ccccc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P09 compound treatment -0.0022 -0.00225 -0.3 -0.0032 -0.00325 -0.47 -0.5508 -0.977 3087248 TimTec1_007379 COC(=O)Cn1nc(c2CCCCc21)C(F)(F)F 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P10 compound treatment -0.0022 -0.00225 -0.3 -0.0053 -0.00525 -0.77 -0.7574 -0.9182 3211247 TimTec1_007380 COC(=O)c1ccc(CN2CCN(Cc3ccc(o3)C(=O)OC)CC2)o1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P11 compound treatment -0.0033 -0.00329 -0.45 0.0068 0.0068 0.99 0.388 0.3562 1443632 TimTec1_007381 Fc1ccc(OCC(=O)Nc2ccc(cc2)n3cnnn3)cc1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P12 compound treatment 0.0687 0.0687 9.3 0.0618 0.0618 9.03 12.9616 0.9999 1599989 TimTec1_007382 COc1cc(cc(OC)c1OC)c2cc(C#N)on2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P13 compound treatment -0.0143 -0.0143 -1.94 -0.0193 -0.0193 -2.82 -3.3625 -0.9832 1535300 TimTec1_007383 CC1(O)N(CCc2cccc3ccccc23)C(=O)c4ccccc41 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P14 compound treatment -0.0033 -0.0033 -0.45 -0.0013 -0.00125 -0.18 -0.4447 -0.9218 1782858 TimTec1_007384 CCC(C)(Nc1n[nH]c(=O)[nH]c1=O)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P15 compound treatment -0.0143 -0.0143 -1.94 -0.0073 -0.00725 -1.06 -2.1176 -0.9597 1583688 TimTec1_007385 OC(=O)C1CCCc2c1[nH]c3ccc(Cl)cc23 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P16 compound treatment -0.0032 -0.00325 -0.44 -0.0063 -0.00625 -0.91 -0.9565 -0.944 1183239 TimTec1_007386 CC(C)c1nc2ccccc2n1CC(C)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P17 compound treatment -0.0213 -0.0213 -2.88 -0.0063 -0.00625 -0.91 -2.6843 -0.8875 3211371 TimTec1_007387 O=C(CC1CC2CCC1C2)N(C(C(=O)NC3CCCCC3)c4cccs4)c5ccccc5 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P18 compound treatment -0.0053 -0.00525 -0.71 -0.0032 -0.00325 -0.47 -0.838 -0.9807 1248349 TimTec1_007388 OC(=O)C1CCCN1C(=O)c2cccnc2 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P19 compound treatment -0.0053 -0.00525 -0.71 -0.0043 -0.00425 -0.62 -0.9413 -0.9977 1705108 TimTec1_007389 CC(C)Oc1ccc(cc1)C(CC(=O)N)CC(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P20 compound treatment -0.0423 -0.0423 -5.73 -0.0343 -0.0343 -5.01 -7.5926 -0.9978 1182227 TimTec1_007390 Clc1cccc(NCCC(=O)c2ccco2)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P21 compound treatment -0.0053 -0.00525 -0.71 8.0E-4 7.53E-4 0.11 -0.4247 -0.5906 3211372 TimTec1_007391 CC1=CCC(C(C1)C(=O)NC2CCCCC2)C(=O)O 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P22 compound treatment -0.0073 -0.00725 -0.98 -0.0022 -0.00225 -0.33 -0.9261 -0.8949 1251182 TimTec1_007392 COCC(C)NCc1cccc(OC)c1 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P23 mock treatment -0.0092 -0.00925 -1.25 -0.0153 -0.0153 -2.24 -2.4658 -0.9625 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.2083 P24 positive control -0.0893 -0.0893 -12.09 -0.0943 -0.0943 -13.78 -18.2906 -0.9979 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A01 mock treatment 0.0069 0.00673 0.91 0.0055 0.00569 0.83 1.2318 0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A02 mock treatment 0.0089 0.00873 1.18 0.0065 0.00669 0.98 1.5266 0.9955 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A03 mock treatment 0.0119 0.0118 1.59 0.0025 0.00269 0.39 1.4053 0.8557 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A04 mock treatment 0.0069 0.00673 0.91 0.0035 0.00369 0.54 1.0252 0.9686 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A05 mock treatment 0.0078 0.00773 1.05 0.0065 0.00669 0.98 1.4308 0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A06 mock treatment 0.0099 0.00975 1.32 0.0045 0.00469 0.69 1.4176 0.9534 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A07 mock treatment 0.0099 0.00975 1.32 0.0015 0.00169 0.25 1.1076 0.825 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A08 mock treatment 0.0078 0.00773 1.05 0.0055 0.00569 0.83 1.3275 0.9935 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A09 mock treatment 0.0078 0.00773 1.05 0.0065 0.00669 0.98 1.4308 0.9994 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A10 mock treatment 0.0078 0.00773 1.05 0.0055 0.00569 0.83 1.3275 0.9935 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A11 mock treatment 0.0089 0.00873 1.18 0.0065 0.00669 0.98 1.5266 0.9955 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A12 mock treatment 0.0098 0.00973 1.32 0.0045 0.00469 0.69 1.4157 0.9536 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A13 mock treatment 0.0089 0.00873 1.18 0.0025 0.00269 0.39 1.1133 0.8941 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A14 mock treatment 0.0059 0.00573 0.78 -0.0075 -0.00731 -1.07 -0.207 -0.1568 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A15 mock treatment 0.0049 0.00473 0.64 0.0015 0.00169 0.25 0.6271 0.9141 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A16 mock treatment 0.0089 0.00873 1.18 0.0035 0.00369 0.54 1.2166 0.9368 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A17 mock treatment 0.0098 0.00973 1.32 -5.0E-4 -3.12E-4 -0.05 0.8991 0.6823 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A18 mock treatment 0.0078 0.00773 1.05 -5.0E-4 -3.12E-4 -0.05 0.7076 0.6757 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A19 mock treatment 0.0089 0.00875 1.18 0.0045 0.00469 0.69 1.3218 0.9661 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A20 mock treatment 0.0089 0.00873 1.18 0.0015 0.00169 0.25 1.01 0.8367 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A21 mock treatment 0.0059 0.00573 0.78 0.0045 0.00469 0.69 1.0328 0.9981 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A22 mock treatment 0.0049 0.00473 0.64 0.0025 0.00269 0.39 0.7304 0.9725 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A23 mock treatment 0.0089 0.00873 1.18 0.0015 0.00169 0.25 1.01 0.8367 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base A24 mock treatment 0.0049 0.00473 0.64 -0.0015 -0.00131 -0.19 0.3171 0.4746 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B01 mock treatment -1.0E-4 -2.72E-4 -0.04 0.0065 0.00669 0.98 0.665 0.68 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B02 mock treatment -0.0012 -0.00127 -0.17 -0.0025 -0.00231 -0.34 -0.3605 -0.9511 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B03 mock treatment 0.0019 0.00173 0.23 -0.0025 -0.00231 -0.34 -0.0734 -0.1785 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B04 mock treatment -0.0032 -0.00327 -0.44 -0.0055 -0.00531 -0.78 -0.8619 -0.9646 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B05 mock treatment 0.0029 0.00273 0.37 -0.0045 -0.00431 -0.63 -0.1843 -0.2523 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B06 mock treatment 8.0E-4 7.23E-4 0.1 -0.0055 -0.00531 -0.78 -0.4795 -0.613 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B07 mock treatment 0.0019 0.00173 0.23 -0.0045 -0.00431 -0.63 -0.28 -0.4166 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B08 mock treatment 0.0049 0.00473 0.64 5.0E-4 6.88E-4 0.1 0.5238 0.8083 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B09 mock treatment 0.0029 0.00273 0.37 -0.0015 -0.00131 -0.19 0.1257 0.302 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B10 mock treatment 0.0019 0.00173 0.23 -5.0E-4 -3.12E-4 -0.05 0.1333 0.5591 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B11 mock treatment 0.0019 0.00173 0.23 -5.0E-4 -3.09E-4 -0.05 0.1336 0.5606 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B12 mock treatment -0.0022 -0.00227 -0.31 -5.0E-4 -3.12E-4 -0.05 -0.2496 -0.803 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B13 mock treatment 0.0039 0.00373 0.5 5.0E-4 6.88E-4 0.1 0.428 0.8317 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B14 mock treatment 0.0039 0.00373 0.5 -5.0E-4 -3.12E-4 -0.05 0.3247 0.6407 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B15 mock treatment 0.0029 0.00273 0.37 5.0E-4 6.91E-4 0.1 0.3326 0.8686 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B16 mock treatment 0.0019 0.00173 0.23 5.0E-4 6.88E-4 0.1 0.2366 0.9289 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B17 mock treatment 0.0039 0.00373 0.5 5.0E-4 6.88E-4 0.1 0.428 0.8317 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B18 mock treatment 0.0029 0.00273 0.37 0.0015 0.00169 0.25 0.4356 0.9808 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B19 mock treatment 0.0039 0.00373 0.5 0.0045 0.00469 0.69 0.8413 0.9887 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B20 mock treatment 0.0019 0.00173 0.23 0.0045 0.00469 0.69 0.6499 0.8977 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B21 mock treatment 0.0029 0.00273 0.37 0.0065 0.00669 0.98 0.9522 0.9114 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B22 mock treatment 8.0E-4 7.28E-4 0.1 0.0015 0.00169 0.25 0.2442 0.919 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B23 mock treatment 0.0029 0.00273 0.37 0.0045 0.00469 0.69 0.7456 0.958 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base B24 mock treatment 0.0039 0.00373 0.5 -0.0015 -0.00131 -0.19 0.2214 0.4101 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C01 mock treatment 0.0029 0.00275 0.37 0.0025 0.00269 0.39 0.5409 0.9996 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C02 mock treatment 0.0069 0.00675 0.91 5.0E-4 6.88E-4 0.1 0.7171 0.7803 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C03 mock treatment 0.0098 0.00973 1.32 5.0E-4 6.88E-4 0.1 1.0024 0.7589 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C04 mock treatment 0.0089 0.00875 1.18 -5.0E-4 -3.12E-4 -0.05 0.8053 0.6794 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C05 mock treatment 0.0059 0.00573 0.78 -5.0E-4 -3.12E-4 -0.05 0.5162 0.6645 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C06 mock treatment 0.0029 0.00273 0.37 5.0E-4 6.88E-4 0.1 0.3323 0.8681 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C07 mock treatment 0.0029 0.00273 0.37 0.0015 0.00169 0.25 0.4356 0.9808 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C08 mock treatment 0.0039 0.00373 0.5 0.0045 0.00469 0.69 0.8413 0.9887 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C09 mock treatment 0.0019 0.00173 0.23 0.0045 0.00469 0.69 0.6499 0.8977 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C10 mock treatment 8.0E-4 7.28E-4 0.1 0.0025 0.00269 0.39 0.3475 0.858 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C11 mock treatment 0.0029 0.00273 0.37 -5.0E-4 -3.12E-4 -0.05 0.229 0.6153 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C12 mock treatment 0.0019 0.00173 0.23 -0.0015 -0.00131 -0.19 0.03 0.0991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C13 mock treatment 0.0019 0.00173 0.23 -5.0E-4 -3.12E-4 -0.05 0.1333 0.5591 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C14 mock treatment 0.0039 0.00373 0.5 -0.0015 -0.00131 -0.19 0.2214 0.4101 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C15 mock treatment 9.0E-4 7.78E-4 0.11 0.0045 0.00469 0.69 0.5589 0.8064 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C16 mock treatment -1.0E-4 -2.72E-4 -0.04 0.0065 0.00669 0.98 0.665 0.68 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C17 mock treatment 0.0019 0.00173 0.23 0.0035 0.00369 0.54 0.5465 0.9302 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C18 mock treatment 0.0029 0.00273 0.37 0.0025 0.00269 0.39 0.5389 0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C19 mock treatment 8.0E-4 7.28E-4 0.1 0.0025 0.00269 0.39 0.3475 0.858 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C20 mock treatment -0.0022 -0.00227 -0.31 5.0E-4 6.88E-4 0.1 -0.1463 -0.4522 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C21 mock treatment 0.0019 0.00173 0.23 0.0045 0.00469 0.69 0.6499 0.8977 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C22 mock treatment 0.0029 0.00273 0.37 0.0035 0.00369 0.54 0.6423 0.983 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C23 mock treatment 0.0019 0.00173 0.23 0.0015 0.00169 0.25 0.3399 0.9997 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base C24 mock treatment 0.0019 0.00176 0.24 -5.0E-4 -3.09E-4 -0.05 0.1365 0.5632 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D01 mock treatment 0.0049 0.00475 0.64 -0.0025 -0.00231 -0.34 0.2157 0.2971 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D02 mock treatment -1.0E-4 -2.72E-4 -0.04 -0.0035 -0.00331 -0.48 -0.3681 -0.7586 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D03 mock treatment -1.0E-4 -2.72E-4 -0.04 -0.0025 -0.00231 -0.34 -0.2648 -0.7795 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D04 mock treatment -1.0E-4 -2.72E-4 -0.04 -0.0025 -0.00231 -0.34 -0.2648 -0.7795 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D05 mock treatment 0.0029 0.00273 0.37 -0.0015 -0.00131 -0.19 0.1257 0.302 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D06 mock treatment -1.0E-4 -2.72E-4 -0.04 -0.0035 -0.00331 -0.48 -0.3681 -0.7586 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D07 mock treatment -1.0E-4 -2.72E-4 -0.04 -0.0015 -0.00131 -0.19 -0.1615 -0.8277 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D08 mock treatment -1.0E-4 -2.72E-4 -0.04 0.0025 0.00269 0.39 0.2518 0.6381 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D09 mock treatment 8.0E-4 7.28E-4 0.1 0.0015 0.00169 0.25 0.2442 0.919 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D10 mock treatment -0.0012 -0.00127 -0.17 -0.0015 -0.00131 -0.19 -0.2572 -0.9986 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D11 mock treatment 0.0019 0.00173 0.23 -0.0025 -0.00231 -0.34 -0.0734 -0.1785 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D12 mock treatment -0.0022 -0.00227 -0.31 -0.0045 -0.00431 -0.63 -0.6629 -0.9456 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D13 mock treatment -0.0012 -0.00128 -0.17 -0.0035 -0.00331 -0.48 -0.4648 -0.9043 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D14 mock treatment -0.0012 -0.00128 -0.17 -0.0015 -0.00131 -0.19 -0.2582 -0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D15 mock treatment -0.0021 -0.00225 -0.3 -0.0035 -0.00332 -0.49 -0.5587 -0.9749 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D16 mock treatment -0.0012 -0.00127 -0.17 -5.0E-4 -3.09E-4 -0.05 -0.1536 -0.8632 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D17 mock treatment -0.0022 -0.00227 -0.31 -5.0E-4 -3.12E-4 -0.05 -0.2496 -0.803 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D18 mock treatment -2.0E-4 -2.77E-4 -0.04 5.0E-4 6.89E-4 0.1 0.0448 0.4165 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D19 mock treatment -0.0032 -0.00327 -0.44 5.0E-4 6.88E-4 0.1 -0.242 -0.5329 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D20 mock treatment -0.0961 -0.0962 -13.03 -0.0965 -0.0963 -14.07 -19.1624 -0.9993 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D21 mock treatment -0.0022 -0.00227 -0.31 0.0015 0.00169 0.25 -0.043 -0.1091 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D22 mock treatment 8.0E-4 7.28E-4 0.1 5.0E-4 6.88E-4 0.1 0.1409 1.0 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D23 mock treatment 8.0E-4 7.28E-4 0.1 -5.0E-4 -3.12E-4 -0.05 0.0375 0.3457 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base D24 mock treatment -0.0012 -0.00127 -0.17 -5.0E-4 -3.09E-4 -0.05 -0.1536 -0.8632 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E01 mock treatment 0.0059 0.00578 0.78 0.0015 0.00169 0.25 0.7276 0.887 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E02 mock treatment 0.0029 0.00273 0.37 0.0035 0.00369 0.54 0.6423 0.983 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E03 mock treatment 8.0E-4 7.28E-4 0.1 -5.0E-4 -3.09E-4 -0.05 0.0379 0.3492 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E04 mock treatment 0.0019 0.00173 0.23 -5.0E-4 -3.12E-4 -0.05 0.1333 0.5591 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E05 mock treatment 0.0019 0.00173 0.23 5.0E-4 6.91E-4 0.1 0.2369 0.9295 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E06 mock treatment 8.0E-4 7.28E-4 0.1 0.0045 0.00469 0.69 0.5541 0.8006 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E07 mock treatment 8.0E-4 7.28E-4 0.1 5.0E-4 6.9E-4 0.1 0.1411 0.9999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E08 mock treatment -1.0E-4 -2.72E-4 -0.04 0.0025 0.00269 0.39 0.2518 0.6381 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E09 mock treatment -0.0012 -0.00127 -0.17 -0.0045 -0.00431 -0.63 -0.5672 -0.8685 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E10 mock treatment -2.0E-4 -2.77E-4 -0.04 0.0025 0.00269 0.39 0.2513 0.6368 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E11 mock treatment -0.0021 -0.00225 -0.3 -5.0E-4 -3.12E-4 -0.05 -0.2477 -0.8038 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E12 mock treatment -0.0012 -0.00128 -0.17 -0.0035 -0.00331 -0.48 -0.4648 -0.9043 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E13 mock treatment -0.0012 -0.00127 -0.17 -0.0015 -0.00131 -0.19 -0.2572 -0.9986 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E14 mock treatment -1.0E-4 -2.72E-4 -0.04 -0.0025 -0.00231 -0.34 -0.2648 -0.7795 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E15 mock treatment 0.0019 0.00173 0.23 -0.0025 -0.00231 -0.34 -0.0734 -0.1785 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E16 mock treatment -0.0032 -0.00327 -0.44 -5.0E-4 -3.12E-4 -0.05 -0.3454 -0.7757 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E17 mock treatment -0.0022 -0.00227 -0.31 0.0035 0.00369 0.54 0.1636 0.2637 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E18 mock treatment -0.0012 -0.00127 -0.17 0.0035 0.00369 0.54 0.2594 0.4584 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E19 mock treatment -0.0012 -0.00127 -0.17 5.0E-4 6.88E-4 0.1 -0.0506 -0.2537 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E20 mock treatment -0.0022 -0.00227 -0.31 -5.0E-4 -3.09E-4 -0.05 -0.2493 -0.8022 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E21 mock treatment 8.0E-4 7.28E-4 0.1 0.0015 0.00169 0.25 0.2442 0.919 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E22 mock treatment -1.0E-4 -2.72E-4 -0.04 -5.0E-4 -3.12E-4 -0.05 -0.0582 -0.9944 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E23 mock treatment 0.0019 0.00173 0.23 -0.0015 -0.00131 -0.19 0.03 0.0991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base E24 mock treatment -0.0032 -0.00327 -0.44 5.0E-4 6.89E-4 0.1 -0.2419 -0.5327 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F01 mock treatment 0.0089 0.00878 1.19 5.0E-4 6.88E-4 0.1 0.9115 0.7642 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F02 mock treatment 0.0129 0.0128 1.73 0.0015 0.00169 0.25 1.3977 0.7999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F03 mock treatment 0.0069 0.00675 0.91 0.0015 0.00169 0.25 0.8204 0.867 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F04 mock treatment 0.0029 0.00273 0.37 0.0015 0.00169 0.25 0.4356 0.9808 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F05 mock treatment 0.0029 0.00273 0.37 -5.0E-4 -3.09E-4 -0.05 0.2293 0.6162 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F06 mock treatment -0.0012 -0.00127 -0.17 -5.0E-4 -3.12E-4 -0.05 -0.1539 -0.8644 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F07 mock treatment -0.0022 -0.00227 -0.31 -0.0015 -0.00131 -0.19 -0.3529 -0.9741 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F08 mock treatment -0.0012 -0.00127 -0.17 -5.0E-4 -3.09E-4 -0.05 -0.1536 -0.8632 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F09 mock treatment -0.0052 -0.00527 -0.71 5.0E-4 6.88E-4 0.1 -0.4335 -0.6015 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F10 mock treatment -1.0E-4 -2.72E-4 -0.04 -0.0015 -0.00131 -0.19 -0.1615 -0.8277 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F11 mock treatment -0.0012 -0.00127 -0.17 -0.0025 -0.00231 -0.34 -0.3605 -0.9511 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F12 mock treatment -2.0E-4 -2.77E-4 -0.04 -0.0015 -0.00131 -0.19 -0.162 -0.8296 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F13 mock treatment -0.0012 -0.00127 -0.17 -0.0015 -0.00131 -0.19 -0.2572 -0.9986 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F14 mock treatment -0.0022 -0.00227 -0.31 -0.0025 -0.00231 -0.34 -0.4563 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F15 mock treatment -0.0031 -0.00325 -0.44 -0.0025 -0.00231 -0.34 -0.5501 -0.9914 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F16 mock treatment -0.0022 -0.00227 -0.31 0.0025 0.00269 0.39 0.0603 0.1209 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F17 mock treatment -0.0022 -0.00227 -0.31 0.0045 0.00469 0.69 0.267 0.3555 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F18 mock treatment -0.0022 -0.00227 -0.31 0.0015 0.00169 0.25 -0.043 -0.1091 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F19 mock treatment -0.0022 -0.00227 -0.31 5.0E-4 6.88E-4 0.1 -0.1463 -0.4522 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F20 mock treatment -0.0012 -0.00127 -0.17 -5.0E-4 -3.12E-4 -0.05 -0.1539 -0.8644 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F21 mock treatment -0.0012 -0.00127 -0.17 0.0035 0.00369 0.54 0.2594 0.4584 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F22 mock treatment -0.0012 -0.00127 -0.17 5.0E-4 6.88E-4 0.1 -0.0506 -0.2537 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F23 mock treatment 8.0E-4 7.28E-4 0.1 -0.0025 -0.00231 -0.34 -0.1691 -0.4806 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base F24 mock treatment 8.0E-4 7.28E-4 0.1 0.0015 0.00169 0.25 0.2442 0.919 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G01 mock treatment 0.0249 0.0248 3.35 -0.0015 -0.00131 -0.19 2.2364 0.6656 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G02 mock treatment 0.0249 0.0248 3.35 0.0035 0.00369 0.54 2.753 0.8103 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G03 mock treatment 0.0149 0.0148 2.0 5.0E-4 6.89E-4 0.1 1.4859 0.7418 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G04 mock treatment 0.0179 0.0178 2.41 5.0E-4 6.89E-4 0.1 1.7731 0.7361 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G05 mock treatment 0.0049 0.00478 0.65 5.0E-4 6.91E-4 0.1 0.5289 0.8078 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G06 mock treatment 0.0049 0.00478 0.65 -5.0E-4 -3.12E-4 -0.05 0.4252 0.6557 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G07 mock treatment 0.0049 0.00478 0.65 -0.0015 -0.00131 -0.19 0.3219 0.4771 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G08 mock treatment -1.0E-4 -2.22E-4 -0.03 5.0E-4 6.91E-4 0.1 0.0502 0.4766 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G09 mock treatment 9.0E-4 7.78E-4 0.11 0.0035 0.00369 0.54 0.4556 0.8297 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G10 mock treatment -0.0022 -0.00227 -0.31 0.0035 0.00369 0.54 0.1636 0.2637 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G11 mock treatment -0.0012 -0.00127 -0.17 -0.0035 -0.00332 -0.49 -0.4649 -0.9028 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G12 mock treatment 8.0E-4 7.23E-4 0.1 0.0015 0.00169 0.25 0.2437 0.9181 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G13 mock treatment 8.0E-4 7.23E-4 0.1 -0.0015 -0.00131 -0.19 -0.0662 -0.3078 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G14 mock treatment -0.0022 -0.00227 -0.31 -0.0025 -0.00231 -0.34 -0.4563 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G15 mock treatment -0.0012 -0.00127 -0.17 -5.0E-4 -3.12E-4 -0.05 -0.1539 -0.8644 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G16 mock treatment -0.0012 -0.00127 -0.17 -5.0E-4 -3.12E-4 -0.05 -0.1539 -0.8644 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G17 mock treatment -1.0E-4 -2.72E-4 -0.04 0.0035 0.00369 0.54 0.3551 0.6573 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G18 mock treatment -0.0022 -0.00227 -0.31 0.0015 0.00169 0.25 -0.043 -0.1091 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G19 mock treatment -2.0E-4 -2.77E-4 -0.04 -0.0025 -0.00231 -0.34 -0.2653 -0.7807 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G20 mock treatment -0.0041 -0.00425 -0.58 -5.0E-4 -3.12E-4 -0.05 -0.4392 -0.7606 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G21 mock treatment 8.0E-4 7.28E-4 0.1 0.0015 0.00169 0.25 0.2442 0.919 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G22 mock treatment -0.0072 -0.00727 -0.98 -0.0015 -0.00131 -0.19 -0.8316 -0.8292 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G23 mock treatment 0.0019 0.00173 0.23 -5.0E-4 -3.12E-4 -0.05 0.1333 0.5591 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base G24 mock treatment -0.0032 -0.00327 -0.44 -0.0025 -0.00231 -0.34 -0.552 -0.991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H01 mock treatment 0.0019 0.00173 0.23 -5.0E-4 -3.12E-4 -0.05 0.1333 0.5591 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H02 mock treatment 0.0019 0.00173 0.23 0.0035 0.00369 0.54 0.5465 0.9302 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H03 mock treatment 0.0029 0.00273 0.37 5.0E-4 6.9E-4 0.1 0.3325 0.8684 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H04 mock treatment 0.0029 0.00273 0.37 5.0E-4 6.89E-4 0.1 0.3324 0.8683 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H05 mock treatment 0.0019 0.00173 0.23 -5.0E-4 -3.12E-4 -0.05 0.1333 0.5591 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H06 mock treatment -1.0E-4 -2.72E-4 -0.04 -0.0045 -0.00431 -0.63 -0.4714 -0.7471 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H07 mock treatment -0.0012 -0.00127 -0.17 -5.0E-4 -3.12E-4 -0.05 -0.1539 -0.8644 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H08 mock treatment 0.0049 0.00473 0.64 -5.0E-4 -3.12E-4 -0.05 0.4204 0.6552 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H09 mock treatment 0.0078 0.00773 1.05 -5.0E-4 -3.12E-4 -0.05 0.7076 0.6757 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H10 mock treatment 0.0039 0.00373 0.5 0.0015 0.00169 0.25 0.5314 0.9458 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H11 mock treatment -0.0012 -0.00127 -0.17 5.0E-4 6.88E-4 0.1 -0.0506 -0.2537 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H12 mock treatment -0.0012 -0.00127 -0.17 -5.0E-4 -3.12E-4 -0.05 -0.1539 -0.8644 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H13 mock treatment 8.0E-4 7.23E-4 0.1 -0.0025 -0.00232 -0.34 -0.1706 -0.4832 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H14 mock treatment -0.0012 -0.00127 -0.17 0.0015 0.00169 0.25 0.0527 0.1753 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H15 mock treatment -0.0022 -0.00227 -0.31 -0.0025 -0.00232 -0.34 -0.4573 -0.9988 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H16 mock treatment -0.0012 -0.00127 -0.17 0.0015 0.00169 0.25 0.0527 0.1753 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H17 mock treatment 0.0019 0.00173 0.23 -0.0015 -0.00131 -0.19 0.03 0.0991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H18 mock treatment -0.0032 -0.00327 -0.44 -0.0045 -0.00431 -0.63 -0.7586 -0.9851 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H19 mock treatment -0.0012 -0.00127 -0.17 0.0015 0.00169 0.25 0.0527 0.1753 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H20 mock treatment -0.0032 -0.00327 -0.44 -5.0E-4 -3.12E-4 -0.05 -0.3454 -0.7757 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H21 mock treatment -0.0022 -0.00227 -0.31 0.0035 0.00369 0.54 0.1636 0.2637 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H22 mock treatment -0.0012 -0.00127 -0.17 -5.0E-4 -3.09E-4 -0.05 -0.1536 -0.8632 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H23 mock treatment -1.0E-4 -2.72E-4 -0.04 0.0025 0.00269 0.39 0.2518 0.6381 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base H24 mock treatment -1.0E-4 -2.72E-4 -0.04 5.0E-4 6.9E-4 0.1 0.0453 0.4223 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I01 mock treatment -1.0E-4 -2.72E-4 -0.04 -0.0015 -0.00131 -0.19 -0.1615 -0.8277 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I02 mock treatment -0.0012 -0.00127 -0.17 0.0025 0.00269 0.39 0.156 0.3638 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I03 mock treatment 8.0E-4 7.28E-4 0.1 0.0015 0.00169 0.25 0.2442 0.919 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I04 mock treatment -0.0032 -0.00327 -0.44 -0.0025 -0.00231 -0.34 -0.552 -0.991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I05 mock treatment -0.0022 -0.00227 -0.31 0.0015 0.00169 0.25 -0.043 -0.1091 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I06 mock treatment -0.0032 -0.00327 -0.44 -0.0025 -0.00231 -0.34 -0.552 -0.991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I07 mock treatment -0.0022 -0.00227 -0.31 -0.0025 -0.00231 -0.34 -0.4563 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I08 mock treatment -1.0E-4 -2.72E-4 -0.04 -0.0045 -0.00431 -0.63 -0.4714 -0.7471 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I09 mock treatment 0.0019 0.00173 0.23 -5.0E-4 -3.09E-4 -0.05 0.1336 0.5606 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I10 mock treatment -1.0E-4 -2.72E-4 -0.04 5.0E-4 6.88E-4 0.1 0.0451 0.4214 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I11 mock treatment 0.0019 0.00173 0.23 0.0035 0.00369 0.54 0.5465 0.9302 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I12 mock treatment -1.0E-4 -2.72E-4 -0.04 -5.0E-4 -3.12E-4 -0.05 -0.0582 -0.9944 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I13 mock treatment -1.0E-4 -2.72E-4 -0.04 0.0015 0.00169 0.25 0.1485 0.5952 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I14 mock treatment -0.0021 -0.00225 -0.3 -0.0015 -0.00131 -0.19 -0.351 -0.975 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I15 mock treatment -0.0051 -0.00525 -0.71 -0.0035 -0.00332 -0.49 -0.8459 -0.9827 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I16 mock treatment -0.0042 -0.00428 -0.58 -5.0E-4 -3.12E-4 -0.05 -0.442 -0.7603 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I17 mock treatment -1.0E-4 -2.72E-4 -0.04 -5.0E-4 -3.12E-4 -0.05 -0.0582 -0.9944 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I18 mock treatment 8.0E-4 7.28E-4 0.1 -0.0015 -0.00131 -0.19 -0.0658 -0.3052 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I19 mock treatment -0.0032 -0.00328 -0.44 0.0015 0.00169 0.25 -0.1397 -0.2749 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I20 mock treatment -0.0032 -0.00327 -0.44 -5.0E-4 -3.12E-4 -0.05 -0.3454 -0.7757 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I21 mock treatment -1.0E-4 -2.72E-4 -0.04 -5.0E-4 -3.12E-4 -0.05 -0.0582 -0.9944 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I22 mock treatment 8.0E-4 7.28E-4 0.1 0.0015 0.00169 0.25 0.2442 0.919 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I23 mock treatment 0.0019 0.00173 0.23 0.0015 0.00169 0.25 0.3399 0.9997 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base I24 mock treatment -1.0E-4 -2.72E-4 -0.04 -0.0025 -0.00231 -0.34 -0.2648 -0.7795 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J01 mock treatment 0.0029 0.00273 0.37 -0.0035 -0.00331 -0.48 -0.0809 -0.133 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J02 mock treatment 8.0E-4 7.28E-4 0.1 0.0015 0.00169 0.25 0.2442 0.919 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J03 mock treatment 0.0039 0.00373 0.5 0.0015 0.00169 0.25 0.5314 0.9458 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J04 mock treatment 0.0039 0.00373 0.5 0.0035 0.00369 0.54 0.738 0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J05 mock treatment 0.0029 0.00273 0.37 0.0045 0.00469 0.69 0.7456 0.958 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J06 mock treatment 0.0029 0.00273 0.37 0.0055 0.00569 0.83 0.8489 0.9333 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J07 mock treatment 0.0069 0.00673 0.91 5.0E-4 6.88E-4 0.1 0.7152 0.7805 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J08 mock treatment 0.0029 0.00273 0.37 0.0015 0.00169 0.25 0.4356 0.9808 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J09 mock treatment 0.0029 0.00273 0.37 -5.0E-4 -3.12E-4 -0.05 0.229 0.6153 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J10 mock treatment 8.0E-4 7.28E-4 0.1 -5.0E-4 -3.12E-4 -0.05 0.0375 0.3457 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J11 mock treatment 0.0049 0.00473 0.64 0.0025 0.00269 0.39 0.7304 0.9725 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J12 mock treatment 0.0029 0.00273 0.37 0.0015 0.00169 0.25 0.4356 0.9808 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J13 mock treatment -0.0022 -0.00227 -0.31 -5.0E-4 -3.09E-4 -0.05 -0.2493 -0.8022 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J14 mock treatment -1.0E-4 -2.72E-4 -0.04 0.0015 0.00169 0.25 0.1485 0.5952 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J15 mock treatment 0.0019 0.00173 0.23 0.0015 0.00169 0.25 0.3399 0.9997 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J16 mock treatment -1.0E-4 -2.72E-4 -0.04 0.0025 0.00269 0.39 0.2518 0.6381 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J17 mock treatment -1.0E-4 -2.72E-4 -0.04 -5.0E-4 -3.12E-4 -0.05 -0.0582 -0.9944 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J18 mock treatment 8.0E-4 7.28E-4 0.1 -0.0015 -0.00131 -0.19 -0.0658 -0.3052 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J19 mock treatment 0.0029 0.00273 0.37 0.0035 0.00369 0.54 0.6423 0.983 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J20 mock treatment 0.0039 0.00373 0.5 0.0035 0.00369 0.54 0.738 0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J21 mock treatment -1.0E-4 -2.72E-4 -0.04 0.0015 0.00169 0.25 0.1485 0.5952 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J22 mock treatment 0.0029 0.00273 0.37 -0.0025 -0.00232 -0.34 0.0213 0.0425 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J23 mock treatment 0.0019 0.00173 0.23 5.0E-4 6.9E-4 0.1 0.2368 0.9293 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base J24 mock treatment 0.0029 0.00273 0.37 -5.0E-4 -3.12E-4 -0.05 0.229 0.6153 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K01 mock treatment 0.0049 0.00475 0.64 0.0025 0.00269 0.39 0.7323 0.9721 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K02 mock treatment 0.0039 0.00373 0.5 0.0015 0.00169 0.25 0.5314 0.9458 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K03 mock treatment 0.0029 0.00273 0.37 0.0035 0.00369 0.54 0.6423 0.983 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K04 mock treatment 8.0E-4 7.28E-4 0.1 0.0025 0.00269 0.39 0.3475 0.858 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K05 mock treatment -2.0E-4 -2.77E-4 -0.04 0.0025 0.00269 0.39 0.2513 0.6368 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K06 mock treatment 0.0019 0.00173 0.23 0.0025 0.00269 0.39 0.4432 0.9694 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K07 mock treatment -0.0012 -0.00127 -0.17 0.0025 0.00269 0.39 0.156 0.3638 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K08 mock treatment 8.0E-4 7.28E-4 0.1 0.0025 0.00269 0.39 0.3475 0.858 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K09 mock treatment 8.0E-4 7.28E-4 0.1 0.0015 0.00169 0.25 0.2442 0.919 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K10 mock treatment 0.0098 0.00973 1.32 5.0E-4 6.89E-4 0.1 1.0025 0.759 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K11 mock treatment 0.0039 0.00373 0.5 0.0025 0.00269 0.39 0.6347 0.9923 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K12 mock treatment 0.0078 0.00773 1.05 0.0015 0.00169 0.25 0.9143 0.8505 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K13 mock treatment -0.0032 -0.00327 -0.44 0.0015 0.00169 0.25 -0.1387 -0.2736 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K14 mock treatment 8.0E-4 7.28E-4 0.1 0.0015 0.00169 0.25 0.2442 0.919 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K15 mock treatment 0.0029 0.00273 0.37 5.0E-4 6.88E-4 0.1 0.3323 0.8681 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K16 mock treatment 0.0029 0.00273 0.37 0.0015 0.00169 0.25 0.4356 0.9808 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K17 mock treatment -0.0022 -0.00227 -0.31 5.0E-4 6.88E-4 0.1 -0.1463 -0.4522 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K18 mock treatment 0.0029 0.00273 0.37 -5.0E-4 -3.12E-4 -0.05 0.229 0.6153 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K19 mock treatment 8.0E-4 7.28E-4 0.1 -5.0E-4 -3.09E-4 -0.05 0.0379 0.3492 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K20 mock treatment -0.0022 -0.00227 -0.31 0.0045 0.00468 0.68 0.2659 0.3548 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K21 mock treatment -0.0012 -0.00127 -0.17 -5.0E-4 -3.12E-4 -0.05 -0.1539 -0.8644 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K22 mock treatment 0.0019 0.00173 0.23 -0.0015 -0.00131 -0.19 0.03 0.0991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K23 mock treatment 0.0019 0.00173 0.23 0.0015 0.00169 0.25 0.3399 0.9997 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base K24 mock treatment 0.0039 0.00373 0.5 0.0025 0.00269 0.39 0.6347 0.9923 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L01 mock treatment -0.0012 -0.00128 -0.17 -0.0035 -0.00331 -0.48 -0.4648 -0.9043 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L02 mock treatment 8.0E-4 7.28E-4 0.1 5.0E-4 6.91E-4 0.1 0.1412 0.9999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L03 mock treatment -0.0012 -0.00127 -0.17 0.0015 0.00169 0.25 0.0527 0.1753 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L04 mock treatment -0.0022 -0.00227 -0.31 5.0E-4 6.91E-4 0.1 -0.146 -0.4511 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L05 mock treatment -0.0062 -0.00627 -0.85 -5.0E-4 -3.12E-4 -0.05 -0.6325 -0.7439 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L06 mock treatment -0.0042 -0.00427 -0.58 -0.0015 -0.00131 -0.19 -0.5444 -0.8936 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L07 mock treatment -0.0032 -0.00327 -0.44 -5.0E-4 -3.12E-4 -0.05 -0.3454 -0.7757 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L08 mock treatment -0.0012 -0.00127 -0.17 -0.0045 -0.00431 -0.63 -0.5672 -0.8685 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L09 mock treatment -0.0022 -0.00227 -0.31 5.0E-4 6.88E-4 0.1 -0.1463 -0.4522 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L10 mock treatment -0.0052 -0.00527 -0.71 5.0E-4 6.88E-4 0.1 -0.4335 -0.6015 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L11 mock treatment -0.0042 -0.00427 -0.58 -5.0E-4 -3.12E-4 -0.05 -0.4411 -0.7604 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L12 mock treatment -0.0012 -0.00127 -0.17 -5.0E-4 -3.12E-4 -0.05 -0.1539 -0.8644 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L13 mock treatment -2.0E-4 -2.77E-4 -0.04 -5.0E-4 -3.12E-4 -0.05 -0.0587 -0.9953 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L14 mock treatment -0.0011 -0.00122 -0.17 5.0E-4 6.89E-4 0.1 -0.0457 -0.236 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L15 mock treatment -0.0032 -0.00327 -0.44 -0.0035 -0.00331 -0.48 -0.6553 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L16 mock treatment -0.0032 -0.00328 -0.44 -0.0045 -0.00431 -0.63 -0.7596 -0.9854 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L17 mock treatment -0.0022 -0.00228 -0.31 -0.0015 -0.00131 -0.19 -0.3539 -0.9736 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L18 mock treatment 8.0E-4 7.23E-4 0.1 -0.0035 -0.00331 -0.48 -0.2729 -0.5528 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L19 mock treatment -0.0022 -0.00227 -0.31 -0.0015 -0.00131 -0.19 -0.3529 -0.9741 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L20 mock treatment -0.0042 -0.00427 -0.58 5.0E-4 6.88E-4 0.1 -0.3378 -0.5755 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L21 mock treatment -0.0052 -0.00527 -0.71 0.0025 0.00269 0.39 -0.2269 -0.2785 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L22 mock treatment 8.0E-4 7.28E-4 0.1 -0.0015 -0.00131 -0.19 -0.0658 -0.3052 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L23 mock treatment -0.0012 -0.00128 -0.17 -5.0E-4 -3.12E-4 -0.05 -0.1549 -0.8634 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base L24 mock treatment 0.0049 0.00473 0.64 -5.0E-4 -3.09E-4 -0.05 0.4208 0.6557 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M01 mock treatment 0.0029 0.00273 0.37 0.0015 0.00169 0.25 0.4356 0.9808 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M02 mock treatment 0.0039 0.00373 0.5 5.0E-4 6.88E-4 0.1 0.428 0.8317 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M03 mock treatment 8.0E-4 7.28E-4 0.1 0.0045 0.00469 0.69 0.5541 0.8006 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M04 mock treatment 0.0019 0.00173 0.23 0.0045 0.00469 0.69 0.6499 0.8977 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M05 mock treatment -0.0022 -0.00227 -0.31 0.0015 0.00169 0.25 -0.043 -0.1091 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M06 mock treatment -0.0062 -0.00627 -0.85 0.0035 0.00369 0.54 -0.2193 -0.218 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M07 mock treatment -0.0022 -0.00228 -0.31 5.0E-4 6.88E-4 0.1 -0.1473 -0.4534 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M08 mock treatment -1.0E-4 -2.72E-4 -0.04 5.0E-4 6.88E-4 0.1 0.0451 0.4214 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M09 mock treatment -1.0E-4 -2.72E-4 -0.04 0.0025 0.00269 0.39 0.2518 0.6381 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M10 mock treatment -0.0032 -0.00327 -0.44 0.0035 0.00369 0.54 0.0679 0.0974 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M11 mock treatment -0.0022 -0.00227 -0.31 -0.0015 -0.00131 -0.19 -0.3529 -0.9741 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M12 mock treatment -0.0042 -0.00427 -0.58 -5.0E-4 -3.12E-4 -0.05 -0.4411 -0.7604 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M13 mock treatment -0.0042 -0.00427 -0.58 5.0E-4 6.88E-4 0.1 -0.3378 -0.5755 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M14 mock treatment 0.0029 0.00273 0.37 5.0E-4 6.88E-4 0.1 0.3323 0.8681 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M15 mock treatment 0.0019 0.00173 0.23 -0.0045 -0.00432 -0.63 -0.281 -0.4173 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M16 mock treatment -1.0E-4 -2.72E-4 -0.04 -0.0055 -0.00531 -0.78 -0.5748 -0.7398 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M17 mock treatment -0.0022 -0.00227 -0.31 0.0015 0.00169 0.25 -0.043 -0.1091 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M18 mock treatment 8.0E-4 7.28E-4 0.1 0.0025 0.00269 0.39 0.3475 0.858 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M19 mock treatment 0.0019 0.00173 0.23 0.0015 0.00169 0.25 0.3399 0.9997 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M20 mock treatment -0.0032 -0.00327 -0.44 0.0025 0.00269 0.39 -0.0354 -0.0598 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M21 mock treatment 8.0E-4 7.23E-4 0.1 0.0045 0.00469 0.69 0.5536 0.8001 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M22 mock treatment -1.0E-4 -2.72E-4 -0.04 0.0015 0.00169 0.25 0.1485 0.5952 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M23 mock treatment 0.0089 0.00875 1.18 0.0025 0.00269 0.39 1.1152 0.8938 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base M24 mock treatment 0.0019 0.00173 0.23 5.0E-4 6.88E-4 0.1 0.2366 0.9289 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N01 mock treatment -0.0032 -0.00327 -0.44 -0.0015 -0.00131 -0.19 -0.4487 -0.9298 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N02 mock treatment -1.0E-4 -2.72E-4 -0.04 -0.0025 -0.00231 -0.34 -0.2648 -0.7795 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N03 mock treatment 0.0019 0.00173 0.23 -0.0015 -0.00131 -0.19 0.03 0.0991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N04 mock treatment -1.0E-4 -2.72E-4 -0.04 5.0E-4 6.88E-4 0.1 0.0451 0.4214 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N05 mock treatment -0.0012 -0.00127 -0.17 0.0025 0.00269 0.39 0.156 0.3638 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N06 mock treatment -0.0042 -0.00427 -0.58 5.0E-4 6.88E-4 0.1 -0.3378 -0.5755 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N07 mock treatment -0.0052 -0.00527 -0.71 0.0015 0.00169 0.25 -0.3302 -0.4373 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N08 mock treatment -0.0072 -0.00727 -0.98 0.0025 0.00269 0.39 -0.4183 -0.3947 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N09 mock treatment -0.0062 -0.00627 -0.85 -0.0015 -0.00131 -0.19 -0.7358 -0.8454 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N10 mock treatment -0.0022 -0.00227 -0.31 0.0015 0.00169 0.25 -0.043 -0.1091 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N11 mock treatment -0.0042 -0.00427 -0.58 -0.0035 -0.00331 -0.48 -0.751 -0.9961 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N12 mock treatment -1.0E-4 -2.72E-4 -0.04 5.0E-4 6.89E-4 0.1 0.0452 0.4219 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N13 mock treatment -0.0022 -0.00227 -0.31 -0.0025 -0.00231 -0.34 -0.4563 -0.9989 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N14 mock treatment -0.0021 -0.00225 -0.3 -0.0015 -0.00131 -0.19 -0.351 -0.975 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N15 mock treatment 0.0019 0.00173 0.23 -5.0E-4 -3.12E-4 -0.05 0.1333 0.5591 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N16 mock treatment -1.0E-4 -2.72E-4 -0.04 -0.0025 -0.00231 -0.34 -0.2648 -0.7795 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N17 mock treatment -0.0032 -0.00327 -0.44 -0.0025 -0.00231 -0.34 -0.552 -0.991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N18 mock treatment -0.0012 -0.00128 -0.17 -5.0E-4 -3.12E-4 -0.05 -0.1549 -0.8634 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N19 mock treatment -0.0081 -0.00824 -1.12 -0.0025 -0.00231 -0.34 -1.0277 -0.8816 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N20 mock treatment -0.0111 -0.0112 -1.52 0.0015 0.00169 0.25 -0.8997 -0.5846 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N21 mock treatment -0.0042 -0.00427 -0.58 -0.0015 -0.00131 -0.19 -0.5444 -0.8936 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N22 mock treatment -0.0141 -0.0142 -1.93 -0.0025 -0.00231 -0.34 -1.6002 -0.8186 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N23 mock treatment 8.0E-4 7.28E-4 0.1 -0.0025 -0.00231 -0.34 -0.1691 -0.4806 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base N24 mock treatment -0.0052 -0.00527 -0.71 0.0025 0.00269 0.39 -0.2269 -0.2785 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O01 mock treatment -0.0052 -0.00527 -0.71 -0.0045 -0.00431 -0.63 -0.9501 -0.9981 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O02 mock treatment -0.0032 -0.00327 -0.44 -0.157 -0.157 -22.91 -16.5153 -0.7206 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O03 mock treatment -0.0022 -0.00227 -0.31 -0.0055 -0.00531 -0.78 -0.7662 -0.9179 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O04 mock treatment -0.0032 -0.00327 -0.44 -0.0035 -0.00331 -0.48 -0.6553 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O05 mock treatment -0.0032 -0.00327 -0.44 -0.0025 -0.00231 -0.34 -0.552 -0.991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O06 mock treatment -0.0042 -0.00427 -0.58 -0.0045 -0.00431 -0.63 -0.8543 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O07 mock treatment -0.0072 -0.00727 -0.98 0.0025 0.00269 0.39 -0.4183 -0.3947 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O08 mock treatment -0.0012 -0.00127 -0.17 -0.0015 -0.00131 -0.19 -0.2572 -0.9986 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O09 mock treatment -0.0032 -0.00327 -0.44 -0.0035 -0.00331 -0.48 -0.6553 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O10 mock treatment -0.0052 -0.00527 -0.71 -0.0045 -0.00431 -0.63 -0.9501 -0.9981 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O11 mock treatment -0.0042 -0.00427 -0.58 -0.0025 -0.00231 -0.34 -0.6477 -0.9672 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O12 mock treatment -0.0042 -0.00427 -0.58 -0.0045 -0.00431 -0.63 -0.8543 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O13 mock treatment -0.0042 -0.00427 -0.58 -0.0055 -0.00531 -0.78 -0.9577 -0.9895 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O14 mock treatment -0.0052 -0.00527 -0.71 -0.0055 -0.00531 -0.78 -1.0534 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O15 mock treatment -0.0012 -0.00127 -0.17 -0.0025 -0.00231 -0.34 -0.3605 -0.9511 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O16 mock treatment -0.0012 -0.00127 -0.17 -5.0E-4 -3.12E-4 -0.05 -0.1539 -0.8644 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O17 mock treatment -0.0052 -0.00527 -0.71 -0.0025 -0.00231 -0.34 -0.7434 -0.9416 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O18 mock treatment -0.0042 -0.00427 -0.58 -0.0045 -0.00431 -0.63 -0.8543 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O19 mock treatment -0.0042 -0.00427 -0.58 -0.0065 -0.00631 -0.92 -1.061 -0.9747 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O20 mock treatment -0.0052 -0.00527 -0.71 -0.0035 -0.00331 -0.48 -0.8468 -0.9821 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O21 mock treatment -0.0012 -0.00127 -0.17 -0.0055 -0.00531 -0.78 -0.6705 -0.8434 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O22 mock treatment -0.0052 -0.00527 -0.71 -0.0045 -0.00431 -0.63 -0.9501 -0.9981 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O23 mock treatment -0.0032 -0.00327 -0.44 -0.0055 -0.00531 -0.78 -0.8619 -0.9646 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base O24 mock treatment -0.0062 -0.00627 -0.85 -0.0075 -0.00731 -1.07 -1.3557 -0.9935 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P01 mock treatment -0.0062 -0.00627 -0.85 -0.0085 -0.00831 -1.21 -1.4591 -0.9847 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P02 mock treatment -0.0072 -0.00727 -0.98 -0.0045 -0.00431 -0.63 -1.1415 -0.9767 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P03 mock treatment -0.0032 -0.00327 -0.44 -0.0035 -0.00331 -0.48 -0.6553 -0.999 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P04 mock treatment -0.0062 -0.00627 -0.85 -0.0045 -0.00431 -0.63 -1.0458 -0.9892 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P05 mock treatment -0.0032 -0.00327 -0.44 -0.0015 -0.00131 -0.19 -0.4487 -0.9298 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P06 mock treatment -0.0081 -0.00827 -1.12 -0.0065 -0.00631 -0.92 -1.4439 -0.9954 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P07 mock treatment -0.0092 -0.00927 -1.26 -0.0065 -0.00631 -0.92 -1.5396 -0.9885 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P08 mock treatment -0.0042 -0.00427 -0.58 -5.0E-4 -3.12E-4 -0.05 -0.4411 -0.7604 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P09 mock treatment -0.0042 -0.00427 -0.58 -0.0075 -0.00731 -1.07 -1.1643 -0.9585 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P10 mock treatment -0.0062 -0.00627 -0.85 -0.0075 -0.00731 -1.07 -1.3557 -0.9935 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P11 mock treatment -0.0081 -0.00825 -1.12 -0.0085 -0.00831 -1.21 -1.6486 -0.9991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P12 mock treatment -0.0072 -0.00727 -0.98 -0.0025 -0.00231 -0.34 -0.9349 -0.8983 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P13 mock treatment -0.0042 -0.00427 -0.58 -0.0055 -0.00531 -0.78 -0.9577 -0.9895 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P14 mock treatment -0.0042 -0.00427 -0.58 -0.0035 -0.00331 -0.48 -0.751 -0.9961 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P15 mock treatment -0.0032 -0.00327 -0.44 -0.0025 -0.00231 -0.34 -0.552 -0.991 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P16 mock treatment 0.0039 0.00373 0.5 -0.0045 -0.00431 -0.63 -0.0885 -0.1097 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P17 mock treatment -0.0032 -0.00327 -0.44 -0.0055 -0.00531 -0.78 -0.8619 -0.9646 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P18 mock treatment -0.0092 -0.00927 -1.26 -0.0035 -0.00331 -0.48 -1.2297 -0.9141 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P19 mock treatment -0.0072 -0.00727 -0.98 -0.0065 -0.00631 -0.92 -1.3482 -0.9995 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P20 mock treatment -0.0052 -0.00527 -0.71 -0.0025 -0.00231 -0.34 -0.7434 -0.9416 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P21 mock treatment -0.0042 -0.00427 -0.58 -0.0035 -0.00331 -0.48 -0.751 -0.9961 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P22 mock treatment -0.0032 -0.00327 -0.44 -0.0065 -0.00631 -0.92 -0.9652 -0.9435 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P23 mock treatment -0.0091 -0.00925 -1.25 -0.0065 -0.00631 -0.92 -1.5377 -0.9887 1017.0005 Calc(E1-E2)(1017.0005) TrypanothioneReductase 1017.0005.Base P24 mock treatment -0.0042 -0.00427 -0.58 -0.0075 -0.00731 -1.07 -1.1643 -0.9585