lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(C2CCCCC2)CC1
InChIKey: KGYGBVXXTVOCBW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 411.57, ALogP 3.41, HBA 4, HBD 1, PSA 56.41, QED 0.82
Compound (SMILES): O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(C2CCCCCC2)CC1
InChIKey: APDLODMGSNZNGW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.6, ALogP 3.8, HBA 4, HBD 1, PSA 56.41, QED 0.74
Compound (SMILES): O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(c2ccncc2)CC1
InChIKey: ALVCNAQVHODZOA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.51, ALogP 2.67, HBA 5, HBD 1, PSA 69.3, QED 0.71
Compound (SMILES): O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(C2CCCC2)CC1
InChIKey: HJWIYFILFVGNTO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 397.54, ALogP 3.02, HBA 4, HBD 1, PSA 56.41, QED 0.85
Compound (SMILES): O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(c2ccccc2)CC1
InChIKey: NQOZWJIUZXXYSS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 405.52, ALogP 3.28, HBA 4, HBD 1, PSA 56.41, QED 0.71
Compound (SMILES): O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(Cc2ccccc2)CC1
InChIKey: XYJMVIIISHYPBD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 419.55, ALogP 3.28, HBA 4, HBD 1, PSA 56.41, QED 0.71
Compound (SMILES): O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(CCc2ccccc2)CC1
InChIKey: FDECQAPGGPAENB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 433.58, ALogP 3.32, HBA 4, HBD 1, PSA 56.41, QED 0.69
Compound (SMILES): CCCCCCN1CCN(C(=O)c2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
InChIKey: JGNQGCFKLGJQFX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 413.59, ALogP 3.66, HBA 4, HBD 1, PSA 56.41, QED 0.73
Compound (SMILES): CCCC(C)N1CCN(C(=O)c2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
InChIKey: OCAXSQKHIJNDMJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.56, ALogP 3.26, HBA 4, HBD 1, PSA 56.41, QED 0.86
Compound (SMILES): CC(C)CCN1CCN(C(=O)c2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
InChIKey: QTVLEYHUUFMEQW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 399.56, ALogP 3.12, HBA 4, HBD 1, PSA 56.41, QED 0.86
Compound (SMILES): CCCCCN1CCN(C(=O)c2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
InChIKey: BHIKZGNFFUUMPJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.56, ALogP 3.27, HBA 4, HBD 1, PSA 56.41, QED 0.78
Compound (SMILES): O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(CCCC(F)(F)F)CC1
InChIKey: YLSFUZGVNLOKRH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 439.5, ALogP 3.42, HBA 4, HBD 1, PSA 56.41, QED 0.79
Compound (SMILES): CCCCN1CCN(C(=O)c2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
InChIKey: IUKBNZFGSTXDJO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 385.53, ALogP 2.88, HBA 4, HBD 1, PSA 56.41, QED 0.88
Compound (SMILES): CCCN1CCN(C(=O)c2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
InChIKey: JLTLKUVDHHGCEQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 371.51, ALogP 2.49, HBA 4, HBD 1, PSA 56.41, QED 0.9
Compound (SMILES): CCN1CCN(C(=O)c2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
InChIKey: LFDGHFFVVMPLPK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 357.48, ALogP 2.1, HBA 4, HBD 1, PSA 56.41, QED 0.89
Compound (SMILES): CN1CCN(C(=O)c2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
InChIKey: CHVXRAFSZPMVNU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 343.45, ALogP 1.71, HBA 4, HBD 1, PSA 56.41, QED 0.86
Compound (SMILES): O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCNCC1
InChIKey: LUAUXPRCGZVXQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 329.43, ALogP 1.36, HBA 4, HBD 2, PSA 65.2, QED 0.83
Compound (SMILES): O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCCCC1
InChIKey: CADSCJFLKDKUMP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 328.44, ALogP 2.94, HBA 3, HBD 1, PSA 53.17, QED 0.88
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3
InChIKey: CXUZVHGEPSQTHB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 448.59, ALogP 2.87, HBA 5, HBD 2, PSA 68.44, QED 0.63
Compound (SMILES): O=C(NCCN1CCN(c2ccncc2)CC1)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3
InChIKey: DBFJBTVRSZKKTR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 449.58, ALogP 2.26, HBA 6, HBD 2, PSA 81.33, QED 0.62
Compound (SMILES): O=C(NCCN1CCNCC1)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3
InChIKey: BJJLVHMACGVSRC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 372.49, ALogP 0.95, HBA 5, HBD 3, PSA 77.23, QED 0.75
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3
InChIKey: QGXPOWIQHXIMBK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 373.48, ALogP 1.38, HBA 5, HBD 2, PSA 74.43, QED 0.85
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3
InChIKey: NUOLCLUVCHILQU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 371.51, ALogP 2.53, HBA 4, HBD 2, PSA 65.2, QED 0.87
Compound (SMILES): NCCCNC(=O)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3
InChIKey: PVEQRFQEDRJHID-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 317.41, ALogP 1.4, HBA 4, HBD 3, PSA 87.98, QED 0.74
Compound (SMILES): NCCCCNC(=O)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3
InChIKey: MXUPFHQBLHCIJD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 331.44, ALogP 1.79, HBA 4, HBD 3, PSA 87.98, QED 0.73
Compound (SMILES): NCCNC(=O)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3
InChIKey: MJLAGSXFWMJQNH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 303.39, ALogP 1.01, HBA 4, HBD 3, PSA 87.98, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3
InChIKey: WHNQFCLGRXXBID-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 289.36, ALogP 2.49, HBA 4, HBD 1, PSA 59.16, QED 0.86
Compound (SMILES): O=C(O)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3
InChIKey: UVPWINRBIMVYIR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 261.3, ALogP 2.02, HBA 3, HBD 2, PSA 70.16, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=NC(=O)CS2)cc1
InChIKey: RWMDQWYQDKEGBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 271.32, ALogP 0.38, HBA 5, HBD 2, PSA 101.62, QED 0.81
Compound (SMILES): Oc1ccccc1C1=Nc2ccccc2SC(c2ccccc2)C1
InChIKey: IRHQXGDLYPUZSO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 331.44, ALogP 5.75, HBA 3, HBD 1, PSA 32.59, QED 0.65
Compound (SMILES): Oc1ccccc1C1=Nc2ccccc2SC(c2ccc(F)cc2)C1
InChIKey: WCROIGSCNRRNSN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.43, ALogP 5.89, HBA 3, HBD 1, PSA 32.59, QED 0.63
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3O)=Nc3ccccc3S2)cc1
InChIKey: JCASSNKUSMVRLK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.47, ALogP 6.06, HBA 3, HBD 1, PSA 32.59, QED 0.61
Compound (SMILES): Cc1oc(C2CCCCC2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1
InChIKey: WOYYRNVJEJJKGA-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activity by reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.55, ALogP 5.73, HBA 5, HBD 1, PSA 81.79, QED 0.43
Compound (SMILES): Cc1oc(-c2cccc[s+]2)nc1CCOc1ccc(C[C@@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: QBGPJSSNXMJLKU-HHHXNRCGSA-O
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activity by reporter gene assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.57, ALogP 6.08, HBA 5, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): CC(C)O[C@H](Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIKey: POVZJFCCQNWRJN-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activity by reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 518.41, ALogP 5.77, HBA 6, HBD 1, PSA 94.68, QED 0.36
Compound (SMILES): CC(C)O[C@@H](Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIKey: POVZJFCCQNWRJN-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activity by reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 518.41, ALogP 5.77, HBA 6, HBD 1, PSA 94.68, QED 0.36
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](C(=O)O)n2cccc2)cc1
InChIKey: OCWDFPOKWYMLGH-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activity by reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.48, ALogP 4.94, HBA 5, HBD 1, PSA 77.49, QED 0.42
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)cc1
InChIKey: OFZKJVLGVNNQAL-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 59160 nM (pChEMBL 4.230000019073486)
Descriptors: MW 276.29, ALogP 1.5, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc(O)cc1
InChIKey: IFZRYGNXIFBVJU-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 17190 nM (pChEMBL 4.760000228881836)
Descriptors: MW 262.26, ALogP 1.19, HBA 4, HBD 3, PSA 87.66, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCN4CCN(c5cccc(Cl)c5)CC4)c(=O)ccn23)n(C)c1=O
InChIKey: JDZPUIZBTRXVIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 1078.95 nM (pChEMBL 5.96999979019165)
Descriptors: MW 483.96, ALogP 0.91, HBA 10, HBD 0, PSA 89.78, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)C[n+]2cccc(C(=O)Nc3ccc(Cl)cc3)c2)cc1.[Cl-]
InChIKey: FBHQPZHGCROKRX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric method
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 380.86, ALogP 3.83, HBA 2, HBD 2, PSA 62.08, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)C[n+]2ccccc2)cc1.[Cl-]
InChIKey: CGDGEXNTEWOEGB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric method
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 243.29, ALogP 1.62, HBA 2, HBD 1, PSA 42.21, QED 0.83
Compound (SMILES): O=C(C[n+]1ccccc1)Nc1ccc([N+](=O)[O-])cc1.[Cl-]
InChIKey: STCXHTLAWDMEDV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric method
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 258.26, ALogP 1.52, HBA 3, HBD 1, PSA 76.12, QED 0.51
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1.[Cl-]
InChIKey: PTDJVJHCKPEHIE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric method
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.38, ALogP 0.44, HBA 4, HBD 2, PSA 96.22, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C[n+]2cccc(C(=O)Nc3ccccc3)c2)cc1.[Cl-]
InChIKey: XILUYKGAZKFMHY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric method
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 411.46, ALogP 1.51, HBA 4, HBD 3, PSA 122.24, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)C[n+]2cccc(C(=O)Nc3ccccc3)c2)cc1.[Cl-]
InChIKey: PXFGWSBFOXEFTE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 346.41, ALogP 3.17, HBA 2, HBD 2, PSA 62.08, QED 0.7
Compound (SMILES): C=CCNC(=O)c1ccc[n+](CC(=O)Nc2ccc(OC)cc2)c1.[Cl-]
InChIKey: MFNRENCKWNZJMZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric method
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 326.38, ALogP 1.54, HBA 3, HBD 2, PSA 71.31, QED 0.6
Compound (SMILES): NC(=O)c1ccc[n+](CC(=O)NCCc2ccccc2)c1.[Cl-]
InChIKey: USIPXEZPTBGCRG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric method
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 284.34, ALogP 0.43, HBA 2, HBD 2, PSA 76.07, QED 0.75
Compound (SMILES): NC(=O)c1ccc[n+](CC(=O)Nc2ccccc2)c1.[Cl-]
InChIKey: LRMHKFUCCKLPTD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric method
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 256.29, ALogP 0.71, HBA 2, HBD 2, PSA 76.07, QED 0.79
Compound (SMILES): NC(=O)c1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1.[Cl-]
InChIKey: OMULCFFHQDIYFT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 301.28, ALogP 0.62, HBA 4, HBD 2, PSA 119.21, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)C[n+]2cccc(C(N)=O)c2)c1.[Cl-]
InChIKey: IRAKGZXIAQZHRX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric method
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 270.31, ALogP 1.02, HBA 2, HBD 2, PSA 76.07, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)C[n+]2cccc(C(N)=O)c2)cc1.[Cl-]
InChIKey: WFRBTGLWHUXMGA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric method
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 270.31, ALogP 1.02, HBA 2, HBD 2, PSA 76.07, QED 0.81
Compound (SMILES): CCCCc1nnc(C(=O)NCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: VRSSGHXZYJJXMI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 535.61, ALogP 4.03, HBA 8, HBD 3, PSA 143.37, QED 0.23
Compound (SMILES): CCCCc1nnc(C(=O)N(C)Cc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PPRPPVPBGZGKAF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 549.64, ALogP 4.37, HBA 8, HBD 2, PSA 134.58, QED 0.25
Compound (SMILES): CCCCc1nnc(C(=O)N(C)c2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HWRHHJHKGDHGQS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 535.61, ALogP 4.38, HBA 8, HBD 2, PSA 134.58, QED 0.27
Compound (SMILES): CCCCc1nnc(SC(C)(C)C)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: ZKJRDXBUZCEAAC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 466.61, ALogP 5.51, HBA 6, HBD 2, PSA 97.11, QED 0.4
Compound (SMILES): CCCCc1nnc(SC)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: JPHKQYBUUXCHKW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 448.56, ALogP 3.82, HBA 8, HBD 2, PSA 114.27, QED 0.37
Compound (SMILES): CCCCc1nnc(SCC(C)C)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: FPPSQDPPIKRYFN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 490.64, ALogP 4.85, HBA 8, HBD 2, PSA 114.27, QED 0.29
Compound (SMILES): CCCCc1nnc(SCC2CCCCC2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HAKRBCGWYVDRSE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 530.7, ALogP 5.77, HBA 8, HBD 2, PSA 114.27, QED 0.24
Compound (SMILES): CCCCc1nnc(Sc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: WXGYUPAPIWXHCM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 510.63, ALogP 5.25, HBA 8, HBD 2, PSA 114.27, QED 0.26
Compound (SMILES): CCCCc1nnc(SCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: QZKOUVUQAAFPGD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 524.65, ALogP 5.39, HBA 8, HBD 2, PSA 114.27, QED 0.22
Compound (SMILES): CCCCc1nnc(SCCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: JWQLWOLBSUWETO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 538.68, ALogP 5.44, HBA 8, HBD 2, PSA 114.27, QED 0.2
Compound (SMILES): CCCCc1nnc(SCc2ccccc2C)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: ORILTBUEVGYFCF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 538.68, ALogP 5.7, HBA 8, HBD 2, PSA 114.27, QED 0.21
Compound (SMILES): CCCCc1nnc(SCc2ccccc2Cl)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BPPARIZKVOGIKF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 559.1, ALogP 6.05, HBA 8, HBD 2, PSA 114.27, QED 0.19
Compound (SMILES): CCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: CAWYULAMJZVWIO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 545.07, ALogP 5.66, HBA 8, HBD 2, PSA 114.27, QED 0.22
Compound (SMILES): CCCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: JEOKDJWUVYZSNG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 573.13, ALogP 6.44, HBA 8, HBD 2, PSA 114.27, QED 0.13
Compound (SMILES): CCCCc1nnc(SCc2ccccc2[N+](=O)[O-])n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: IJEBBPAASLZULC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 569.65, ALogP 5.3, HBA 10, HBD 2, PSA 157.41, QED 0.12
Compound (SMILES): CCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: IVHIYOHUWNXHCH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 569.65, ALogP 5.3, HBA 10, HBD 2, PSA 157.41, QED 0.12
Compound (SMILES): CCCCc1nnc(SCc2cccc(OC)c2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: IQBXYQXXNQKXNG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 554.68, ALogP 5.4, HBA 9, HBD 2, PSA 123.5, QED 0.2
Compound (SMILES): CCCCc1nnc(SCc2ccc(C(=O)OC)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: CUWNUEWNKUJFGP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 582.69, ALogP 5.18, HBA 10, HBD 2, PSA 140.57, QED 0.15
Compound (SMILES): CCCCc1nnc(SCc2ccc(C(=O)O)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HKVGIAXIVBZAIL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 568.66, ALogP 5.09, HBA 9, HBD 3, PSA 151.57, QED 0.17
Compound (SMILES): CCCCc1nnc(SCc2ccccc2C(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: RGYWXVTXVOTVKU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 582.69, ALogP 5.18, HBA 10, HBD 2, PSA 140.57, QED 0.15
Compound (SMILES): CCCCc1nnc(SCc2ccccc2C(=O)O)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: USIFVANTNLTPFC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 568.66, ALogP 5.09, HBA 9, HBD 3, PSA 151.57, QED 0.17
Compound (SMILES): CCCCc1nnc(SCc2ccccc2CO)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BSCUCGHZILMSBJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 554.68, ALogP 4.89, HBA 9, HBD 3, PSA 134.5, QED 0.19
Compound (SMILES): CCCCc1nnc(SCc2ccccc2-c2nnn[nH]2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HCVQVBOACLGIHJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 592.69, ALogP 4.57, HBA 11, HBD 3, PSA 168.73, QED 0.17
Compound (SMILES): CCCCc1nnc(S(C)(=O)=O)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: OAEIIXQUSGIRNW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.55, ALogP 2.5, HBA 9, HBD 2, PSA 148.41, QED 0.37
Compound (SMILES): CCCCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PFWKGVRODKMEPZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 591.1, ALogP 4.73, HBA 9, HBD 2, PSA 148.41, QED 0.22
Compound (SMILES): CCCCc1nnc([S+]([O-])Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: JCEVCNOWVJANLE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 585.65, ALogP 4.32, HBA 10, HBD 2, PSA 180.47, QED 0.12
Compound (SMILES): CCCCc1nnc([S+]([O-])Cc2ccccc2C(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: RNGDXQIAMHOERS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 598.69, ALogP 4.2, HBA 10, HBD 2, PSA 163.63, QED 0.16
Compound (SMILES): CCCCc1nnc([S+]([O-])Cc2ccccc2C(=O)O)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PKHRTMRWTPFXQK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 584.66, ALogP 4.11, HBA 9, HBD 3, PSA 174.63, QED 0.18
Compound (SMILES): CCCCc1nnc(OCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: ZRPWJOOTQJAZGJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 508.59, ALogP 4.68, HBA 8, HBD 2, PSA 123.5, QED 0.27
Compound (SMILES): CCCCc1nnc(OCCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: ANMOOVWZHUIRCD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 522.61, ALogP 4.72, HBA 8, HBD 2, PSA 123.5, QED 0.24
Compound (SMILES): CCCCc1nnc(NCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: KRPIVSIDVREHGT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 507.6, ALogP 4.71, HBA 8, HBD 3, PSA 126.3, QED 0.24
Compound (SMILES): CCCCc1nnc(NCc2ccc(Cl)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: MGONIYVTLWAWIE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 542.05, ALogP 5.37, HBA 8, HBD 3, PSA 126.3, QED 0.21
Compound (SMILES): CCCCc1nnc(NCc2ccc(OC)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1
InChIKey: GDVVTVVKMMNPOZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 537.63, ALogP 4.72, HBA 9, HBD 3, PSA 135.53, QED 0.21
Compound (SMILES): COc1ccc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: TWSWYOBXOAKHEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by UV spectrophotometric analysis
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 455.51, ALogP 3.85, HBA 6, HBD 1, PSA 94.22, QED 0.61
Compound (SMILES): COc1ccc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: WLVKCFGDFIGZLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by SDS-PAGE analysis
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 455.51, ALogP 3.85, HBA 6, HBD 1, PSA 94.22, QED 0.61
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: BYVUEKAZFHMRAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by UV spectrophotometric analysis
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 471.97, ALogP 4.36, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: JVQVWTHTCHSHMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by UV spectrophotometric analysis
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 471.97, ALogP 4.36, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIKey: BNQUPHFRYOVZEN-QPJJXVBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccnc2)c(OC)c1OC
InChIKey: BJLXVSGXKPEVHK-SOFGYWHQSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)c(OC)c1OC
InChIKey: QKPIWKMIIRSWKS-GQCTYLIASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COC(=O)Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: ANJYXBMUBJYAGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR14716 from CB1 receptor in Rattus norvegicus (rat) cerebellum homogenate after 2 hr by scintillation counting
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 396.66, ALogP 4.75, HBA 5, HBD 0, PSA 57.01, QED 0.6
Compound (SMILES): N#CCn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: OKZXOOOXJVOJOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR14716 from CB1 receptor in Rattus norvegicus (rat) cerebellum homogenate after 2 hr by scintillation counting
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 363.64, ALogP 5.1, HBA 4, HBD 0, PSA 54.5, QED 0.65
Compound (SMILES): COC(=O)CCn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: BVIGNPPVZOZPOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR14716 from CB1 receptor in Rattus norvegicus (rat) cerebellum homogenate after 2 hr by scintillation counting
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 410.69, ALogP 5.14, HBA 5, HBD 0, PSA 57.01, QED 0.55
Compound (SMILES): CCOC(=O)c1nc2ccccn2c1[N+](=O)[O-]
InChIKey: MYRXPQNHKXKXMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity to COX1 (unknown origin)
Measurement: Kd = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 235.2, ALogP 1.42, HBA 6, HBD 0, PSA 86.74, QED 0.46
Compound (SMILES): O=C(O)c1nc2ccccn2c1[N+](=O)[O-]
InChIKey: AALLYEKQMKRVGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity to COX1 (unknown origin)
Measurement: Kd = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 207.15, ALogP 0.94, HBA 5, HBD 1, PSA 97.74, QED 0.58
Compound (SMILES): Nc1c(C(=O)O)nc2ccccn12
InChIKey: RFUICONZPZXSGF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity to COX1 (unknown origin)
Measurement: Kd = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 177.16, ALogP 0.61, HBA 4, HBD 2, PSA 80.62, QED 0.67
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1C(=O)O)c1ccccc1C(C)C
InChIKey: LHHZLQASGVVOKD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 325.36, ALogP 3.76, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1Cc1ccccc1)c1ccccc1C(=O)O
InChIKey: PIARYCZBLKOBDS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 373.41, ALogP 4.23, HBA 3, HBD 1, PSA 74.68, QED 0.66
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1CCO)c1ccccc1C(=O)O
InChIKey: WXJOVHATLDUILX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 327.34, ALogP 2.17, HBA 4, HBD 2, PSA 94.91, QED 0.79
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1/C=C/C(N)=O)c1ccccc1C(=O)O
InChIKey: FUENBKOULKYZGM-ZHACJKMWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 352.35, ALogP 2.14, HBA 4, HBD 2, PSA 117.77, QED 0.61
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1C(=O)O)c1ccccc1N1CCCCC1
InChIKey: WVLFFIICCPOJOF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.42, ALogP 3.63, HBA 4, HBD 1, PSA 77.92, QED 0.82
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(N(CC(C(=O)O)c2ccccc2)C(=O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: SANMLOZPJODERW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 721.76, ALogP 3.88, HBA 10, HBD 5, PSA 218.1, QED 0.08
Compound (SMILES): CCC(CC(=O)O)N(C(=O)C(=O)O)c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1
InChIKey: FSLOOOOENSTQRF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 673.72, ALogP 3.26, HBA 10, HBD 5, PSA 218.1, QED 0.1
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3ccccc3c2)cc(OC)c1OC
InChIKey: CHKCKZJOXKQZMG-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/Topo cells assessed as mitoxantrone accumulation preincubated for 10 mins followed by mitoxantrone addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 348.4, ALogP 4.76, HBA 4, HBD 0, PSA 44.76, QED 0.48
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1ccccc1
InChIKey: DEWHSBUUMWHCGU-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 325.22, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Oc1ccc(Br)cc1/C=N/c1ccc(Cl)cc1
InChIKey: VSAVFQLPHIEAFP-LZYBPNLTSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 43775.5 nM (pChEMBL 4.360000133514404)
Descriptors: MW 310.58, ALogP 4.56, HBA 2, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): COc1cc(CSc2nc(-c3cccc(C)c3)c(C#N)c(=O)[nH]2)cc(OC)c1
InChIKey: NBMIRQILVSRCQW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 393.47, ALogP 3.93, HBA 6, HBD 1, PSA 88, QED 0.5
Compound (SMILES): COc1cc(CSc2nc(-c3ccccc3C)c(C#N)c(=O)[nH]2)cc(OC)c1
InChIKey: OQANIMCCVZGLDC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.47, ALogP 3.93, HBA 6, HBD 1, PSA 88, QED 0.5
Compound (SMILES): Cc1ccccc1-c1nc(SCc2ccccc2Br)[nH]c(=O)c1C#N
InChIKey: CLPYIGAYOCBKQV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 412.31, ALogP 4.67, HBA 4, HBD 1, PSA 69.54, QED 0.5