lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: HEIPREYWGRKZOO-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.36, ALogP 3.98, HBA 5, HBD 2, PSA 75.99, QED 0.87
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(OCc3ccc(F)cc3)cc(O)c12
InChIKey: LCMXXHLOTATESL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.36, ALogP 4.59, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): CC(C)(C)Oc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: DJWGAJLZNNITMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.35, ALogP 4.05, HBA 5, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(N3CCOCC3)cc(O)c12
InChIKey: DQIWDDWTTROUFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.35, ALogP 2.71, HBA 6, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): O=c1c(O)c(-c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)O3)oc2cc(O)cc(O)c12
InChIKey: RXBOXTWQCURVQL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.45, ALogP 5.25, HBA 7, HBD 3, PSA 109.36, QED 0.33
Compound (SMILES): O=c1c(OCc2ccc(F)cc2)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: FYKCPSCQGOGVBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 410.35, ALogP 4, HBA 7, HBD 4, PSA 120.36, QED 0.38
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(OCc3ccc(F)cc3)c12
InChIKey: FYTSIRGWQSJONU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 410.35, ALogP 4, HBA 7, HBD 4, PSA 120.36, QED 0.38
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(OCc3ccc(F)cc3)c2)oc2cc(O)cc(O)c12
InChIKey: GLEDLKNTBJPOCT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 410.35, ALogP 4, HBA 7, HBD 4, PSA 120.36, QED 0.4
Compound (SMILES): O=c1c(O)c(-c2ccc(OCc3ccc(F)cc3)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: ZMXJGHAPPHTBJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.35, ALogP 4, HBA 7, HBD 4, PSA 120.36, QED 0.4
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cccc3c2ccn3C)C(=O)O1
InChIKey: DDBJOZVQHUZKJJ-CPNJWEJPSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from recombinant human GFP-tagged RasGRP3 expressed in Escherichia coli BL21 after 5 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc3c(ccn3C)c2)C(=O)O1
InChIKey: YHESSERBDSKRDZ-DEDYPNTBSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from recombinant human GFP-tagged RasGRP3 expressed in Escherichia coli BL21 after 5 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc3ccn(C)c3c2)C(=O)O1
InChIKey: FKPDQMIETMHJBH-UDWIEESQSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from recombinant human GFP-tagged RasGRP3 expressed in Escherichia coli BL21 after 5 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cccc3ccn(C)c23)C(=O)O1
InChIKey: ZETICKHKBWHSEB-DEDYPNTBSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from recombinant human GFP-tagged RasGRP3 expressed in Escherichia coli BL21 after 5 mins by scintillation counting analysis in presence of phosphatidylserine
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(N)=O)c2)cc1
InChIKey: PXMXCALLMFUIOY-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 1617 nM (pChEMBL 5.789999961853027)
Descriptors: MW 389.42, ALogP 2.94, HBA 5, HBD 5, PSA 161.29, QED 0.31
Compound (SMILES): N=C(N)c1ccc(Oc2cc(N)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: BQECTQJDEWVZMP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 2816 nM (pChEMBL 5.550000190734863)
Descriptors: MW 361.41, ALogP 3.42, HBA 5, HBD 5, PSA 144.22, QED 0.26
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCCCC3)c2)cc1
InChIKey: RLORKMYUOQKUAO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 471.56, ALogP 4.9, HBA 5, HBD 5, PSA 147.3, QED 0.23
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NCC3CCCCC3)c2)cc1
InChIKey: YZICVWGFXJUGSL-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using pyroGlu-Phe-Lys-pNA.HCl
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 485.59, ALogP 5.15, HBA 5, HBD 5, PSA 147.3, QED 0.21
Compound (SMILES): CC1CCC(NC(=O)c2cc(Oc3ccc(C(=N)N)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)CC1
InChIKey: KHXUOGWJZOGGLO-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 485.59, ALogP 5.15, HBA 5, HBD 5, PSA 147.3, QED 0.22
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCC(O)CC3)c2)cc1
InChIKey: WVZPTQBJMNONAV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 487.56, ALogP 3.87, HBA 6, HBD 6, PSA 167.53, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCN(CCO)CC3)c2)cc1
InChIKey: CRWDTMOWPZDRKN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 1785 nM (pChEMBL 5.75)
Descriptors: MW 516.6, ALogP 3.03, HBA 7, HBD 6, PSA 170.77, QED 0.18
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NC3CCN(CCCN)CC3)c2)cc1
InChIKey: AHRCUDMRUDTUIA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 529.65, ALogP 3.38, HBA 7, HBD 6, PSA 176.56, QED 0.16
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: PCTUHSSCHRLPLB-MXVIHJGJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.58, ALogP 3.84, HBA 6, HBD 6, PSA 173.32, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: UFWFYDYOFNNXQW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 4061 nM (pChEMBL 5.389999866485596)
Descriptors: MW 500.6, ALogP 4.04, HBA 6, HBD 5, PSA 164.53, QED 0.22
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)NCC3CCC(O)CC3)c2)cc1
InChIKey: JWWYJRJFZRVMBC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 2852 nM (pChEMBL 5.539999961853027)
Descriptors: MW 501.59, ALogP 4.12, HBA 6, HBD 6, PSA 167.53, QED 0.19
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(Oc3ccc(C(=N)N)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)CC1
InChIKey: LQPXOQHEZBEHNV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using pyroGlu-Phe-Lys-pNA.HCl
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 544.61, ALogP 4.19, HBA 7, HBD 5, PSA 176.84, QED 0.2
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N3CCC4CCCCC4C3)c2)cc1
InChIKey: TZEQURTUCFGROG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 511.63, ALogP 5.49, HBA 5, HBD 4, PSA 138.51, QED 0.25
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N3CCc4ccccc4C3)c2)cc1
InChIKey: SSLXPYJEUFJLCI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 1562 nM (pChEMBL 5.809999942779541)
Descriptors: MW 505.58, ALogP 5.04, HBA 5, HBD 4, PSA 138.51, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)Nc3ccc(F)cc3)c2)cc1
InChIKey: HLESFXLLNXVTJS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 2105 nM (pChEMBL 5.679999828338623)
Descriptors: MW 483.5, ALogP 5.23, HBA 5, HBD 5, PSA 147.3, QED 0.17
Compound (SMILES): CC1CCC(C(=O)Nc2cc(Oc3ccc(C(=N)N)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)CC1
InChIKey: CPCSCETZMKEBGH-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using pyroGlu-Phe-Lys-pNA.HCl
Measurement: Ki = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 485.59, ALogP 5.6, HBA 5, HBD 5, PSA 147.3, QED 0.21
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)C3CCN(C(=O)CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: CWDMENTVJYQECG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using pyroGlu-Phe-Lys-pNA.HCl
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 543.63, ALogP 3.37, HBA 7, HBD 6, PSA 193.63, QED 0.17
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)C3CCN(CCN)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: SCNRGUIPJWPPAH-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using pyroGlu-Phe-Lys-pNA.HCl
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 515.62, ALogP 3.45, HBA 7, HBD 6, PSA 176.56, QED 0.18
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)[C@H]3CC[C@H](N)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: ZYKFIVCTYFMUFH-WGSAOQKQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.58, ALogP 4.3, HBA 6, HBD 6, PSA 173.32, QED 0.2
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NC(=O)C3CCN(CCO)CC3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: MQLLHJDIYYYSJS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 4202 nM (pChEMBL 5.380000114440918)
Descriptors: MW 516.6, ALogP 3.48, HBA 7, HBD 6, PSA 170.77, QED 0.18
Compound (SMILES): N=C(N)c1ccc(Oc2cc(NS(=O)(=O)c3ccc(F)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: DWNLSMDTBSOQMH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 519.56, ALogP 4.78, HBA 6, HBD 5, PSA 164.37, QED 0.16
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)O[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: JVWTZUKPDMRNDC-XYWHTSSQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.56, ALogP 4.27, HBA 7, HBD 5, PSA 170.52, QED 0.18
Compound (SMILES): N=C(N)c1ccc(Oc2cc(OCc3cccc(C(=N)N)c3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: OAEXMPBPOPOGSR-HZCBDIJESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 2677 nM (pChEMBL 5.570000171661377)
Descriptors: MW 500.6, ALogP 3.63, HBA 6, HBD 6, PSA 173.32, QED 0.19
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(NC(=O)CCN)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: LDBAHLAHVABJJP-AQYVVDRMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate
Measurement: Ki = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 530.63, ALogP 3.84, HBA 7, HBD 6, PSA 178.57, QED 0.17
Compound (SMILES): N=C(N)c1ccc(Oc2cc(OCc3ccc(Br)nc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: GGQXSFRJLUHOGQ-MXVIHJGJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 3985 nM (pChEMBL 5.400000095367432)
Descriptors: MW 538.45, ALogP 4.5, HBA 6, HBD 4, PSA 136.34, QED 0.19
Compound (SMILES): CCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: VXRANFSOUCNARC-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatadine from rat alpha7 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 244.34, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): CCCCC#Cc1cncc(OC[C@H]2CCN2)c1
InChIKey: VXRANFSOUCNARC-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatadine from rat alpha7 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 244.34, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): CCCCC#Cc1cncc(OC[C@@H]2CCCN2)c1
InChIKey: DORKRVDXEQSBGX-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatadine from rat alpha7 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 258.36, ALogP 2.75, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cncc(OC[C@H]2CCCN2)c1
InChIKey: DORKRVDXEQSBGX-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatadine from rat alpha7 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 258.36, ALogP 2.75, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): OCCCCc1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1
InChIKey: BYJQXYIPKVANMQ-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatadine from rat alpha7 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 303.37, ALogP 0.72, HBA 7, HBD 2, PSA 85.09, QED 0.7
Compound (SMILES): [N-]=[N+]=NCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: WMCQOHMAZRGKAL-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatadine from rat alpha7 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 285.35, ALogP 2.65, HBA 4, HBD 1, PSA 82.91, QED 0.27
Compound (SMILES): c1ncc(-c2nnn3c2CCCC3)cc1OC[C@@H]1CCN1
InChIKey: BCOXOAZXKYUVMZ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatadine from rat alpha7 nAChR expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 285.35, ALogP 1.42, HBA 6, HBD 1, PSA 64.86, QED 0.92
Compound (SMILES): CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3
InChIKey: NBSBUIQBEPROBM-IMJUUJEHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.71, ALogP 7.54, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@@]1(C)CC[C@@H]([C@H](CCC=C(C)C)C(=O)O)[C@]1(C)CC3
InChIKey: FIWGZIBLJWZUEA-JKGVXMGFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.75, ALogP 8.11, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIKey: NBSBUIQBEPROBM-VGYIVZNUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.71, ALogP 7.54, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIKey: CGPBVNAIDFBRJG-HVGLGGOPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.71, ALogP 7.4, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H]([C@H](CCC=C(C)C)C(=O)O)CC[C@]4(C)C3=CC[C@H]2C1(C)C
InChIKey: OCCMMQNWHUARRP-PFTIPHQLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.75, ALogP 7.97, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIKey: RPPYCVULPFKBOG-CSHKLQQTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate assessed as PGE2 formation after 2 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.71, ALogP 8.28, HBA 1, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIKey: LJWWZZAOSDWGAX-CSHKLQQTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.73, ALogP 8.36, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIKey: KMCRGXMZSJGANR-SAOXLNNDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.71, ALogP 7.54, HBA 2, HBD 1, PSA 54.37, QED 0.48
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIKey: DCGWJBFJKGLLKF-BIEDGCQKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.73, ALogP 8.51, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NYJYXELDYSTZFI-SZTSEJDOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: DULLEXJVWYWBKQ-VDHVTXALSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.75, ALogP 7.66, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: IOOOTJXCAVXHMX-VDHVTXALSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.75, ALogP 6.63, HBA 4, HBD 2, PSA 83.83, QED 0.32
Compound (SMILES): O=c1[nH]c(-c2ccc(O)cc2)nc2ccccc12
InChIKey: HMZVOPJPTNTGGO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 6429 nM (pChEMBL 5.190000057220459)
Descriptors: MW 238.25, ALogP 2.3, HBA 3, HBD 2, PSA 65.98, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: UTEHUKGJDLVHIH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 236.27, ALogP 2.9, HBA 2, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1O
InChIKey: BDZQWMGYWFPJBN-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): CCOc1ccccc1-c1nc2ccccc2c(=O)[nH]1
InChIKey: VETCOBUEDJYRRY-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 266.3, ALogP 2.99, HBA 3, HBD 1, PSA 54.98, QED 0.79
Compound (SMILES): COc1ccc(O)c(-c2nc3ccccc3c(=O)[nH]2)c1
InChIKey: PPYBJHGHAKXDOM-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 268.27, ALogP 2.3, HBA 4, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): CCCN(CCC)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: BKOZTEJUHNEVPU-KQQUZDAGSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Modulation of GABAA alpha3beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as modulation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 301.39, ALogP 3.63, HBA 3, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CCCCN(CCCC)C(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: LPDKQEPRDJFFLZ-FIFLTTCUSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Modulation of GABAA alpha3beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as modulation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.44, ALogP 4.41, HBA 3, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): NCCC(C(=O)NCc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MCRKEINOVORXHG-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 442.61, ALogP 3.43, HBA 4, HBD 2, PSA 61.6, QED 0.53
Compound (SMILES): NCCC(C(=O)NCc1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: SFQLZIHCJPCGLH-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 477.05, ALogP 4.08, HBA 4, HBD 2, PSA 61.6, QED 0.49
Compound (SMILES): NCCC(C(=O)NCc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: VCPAESWTSVHRMX-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 477.05, ALogP 4.08, HBA 4, HBD 2, PSA 61.6, QED 0.49
Compound (SMILES): NCCC(C(=O)NCc1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: AICLESKTJJSJRG-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 460.6, ALogP 3.57, HBA 4, HBD 2, PSA 61.6, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SVCHNOJXGIGLPN-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 456.63, ALogP 3.74, HBA 4, HBD 2, PSA 61.6, QED 0.52
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1
InChIKey: XIILOJJCXUOYNX-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 413.57, ALogP 4.13, HBA 3, HBD 3, PSA 67.15, QED 0.41
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: IOFUBTADYAVOHU-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 448.01, ALogP 4.79, HBA 3, HBD 3, PSA 67.15, QED 0.37
Compound (SMILES): N=C(N)c1ccc(Oc2cc(OCc3ccc(Br)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: TZFJFSCBSJSOGE-HZCBDIJESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 3973 nM (pChEMBL 5.400000095367432)
Descriptors: MW 537.46, ALogP 5.1, HBA 5, HBD 4, PSA 123.45, QED 0.24
Compound (SMILES): N=C(N)c1ccc(COc2cc(OCc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
InChIKey: UGAVUWUFCJWCPD-RQNOJGIXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 1642 nM (pChEMBL 5.789999961853027)
Descriptors: MW 514.63, ALogP 3.41, HBA 6, HBD 6, PSA 173.32, QED 0.18
Compound (SMILES): N=C(N)c1cccc(COc2cc(OCc3cccc(C(=N)N)c3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)c1
InChIKey: UKPKEJBTCDGYRU-RQNOJGIXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide
Measurement: Ki = 1289 nM (pChEMBL 5.889999866485596)
Descriptors: MW 514.63, ALogP 3.41, HBA 6, HBD 6, PSA 173.32, QED 0.18
Compound (SMILES): [O-][S+](CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: FIIJQHSUFMYWQS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 380.92, ALogP 3.8, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](O)(=S)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LINQALDDRNLFQP-UDISVJFJSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Mixed type inhibition of human NPP1 using pNP-TMP as substrate assessed as dissociation constant for enzyme-inhibitor-substrate complex after 20 mins by Dixon and Cornish-Bowden method
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 521.28, ALogP -1.4, HBA 13, HBD 7, PSA 252.83, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](O)(=S)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LINQALDDRNLFQP-KAUSDDJZSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at human P2Y11 receptor expressed in human 1321N1 cells assessed as increase of intracellular calcium level after 30 mins using fura-2 AM by fluorescence assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 521.28, ALogP -1.4, HBA 13, HBD 7, PSA 252.83, QED 0.2
Compound (SMILES): CN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: BXYDVWIAGDJBEC-UHFFFAOYSA-N
Target: MUS81-ECE1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42892
Assay: Inhibition of human GST-tagged MUS81-ECE1 expressed in Escherichia coli BL21(DE3)Rosetta2 cells incubated for 15 mins by FRET based assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 360.42, ALogP 2.29, HBA 5, HBD 1, PSA 66.71, QED 0.57
Compound (SMILES): Cc1nc(C(F)(F)F)c(-c2nc[nH]n2)s1
InChIKey: WGGLFBHKWDZGCX-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scintillation counting
Measurement: Ki = 251188.64 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 234.21, ALogP 2.26, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): Cc1nn(C)cc1-c1cc[nH]n1
InChIKey: LNJKDWJFZASOPC-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88587
Assay: Inhibition of catalytic activity of mouse COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scintillation counting
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 162.2, ALogP 1.12, HBA 3, HBD 1, PSA 46.5, QED 0.68
Compound (SMILES): Cn1nccc1-c1cc[nH]n1
InChIKey: SMCLTXSMCNJKEU-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scintillation counting
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 148.17, ALogP 0.81, HBA 3, HBD 1, PSA 46.5, QED 0.65
Compound (SMILES): Cc1nc(C)c(-c2cc[nH]n2)s1
InChIKey: XZLKZEOPTRHRHG-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Binding affinity to NHS-PEG4-Biotin-labeled human COMT after 1 hr by surface plasmon resonance assay
Measurement: Kd = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 179.25, ALogP 2.15, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCOC(=O)N1CCC(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)CC1
InChIKey: UVXUYONHJCGLGM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 436.58, ALogP 2.06, HBA 6, HBD 0, PSA 83.05, QED 0.72
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3
InChIKey: PXIODNLTTYWACV-KAYWLYCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta-opioid receptor (unknown origin) by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 396.53, ALogP 4.64, HBA 3, HBD 1, PSA 36.36, QED 0.69
Compound (SMILES): Fc1ccc2c(c1)c1c(n2CCCOc2ccc(Cl)cc2)CCNC1
InChIKey: AYKQXOKTTGHBAI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as midazolam conversion to 1'-hydroxy midazolam preincubated for 10 mins followed by NADPH addition measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.84, ALogP 4.55, HBA 3, HBD 1, PSA 26.19, QED 0.68
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: GFFXCPIMXLSUGF-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by aequorin assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 460.96, ALogP 6.23, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2ccon2)cc1
InChIKey: BMLGZNVPWRUVNM-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 6848.57 nM (pChEMBL 5.159999847412109)
Descriptors: MW 488.49, ALogP 6.31, HBA 6, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: KCYOCCOLGUUYQZ-LEWJYISDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]SS14 from human SST2 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 365.45, ALogP 4.14, HBA 2, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): COc1cc(C(=O)O)ccc1OCCCCOc1ccc(C(=O)CC(C)C)c(O)c1C
InChIKey: XJICBRVIAXTUNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in TREx293 cells by calcium mobilization assay
Measurement: EC50 = 1771 nM (pChEMBL 5.75)
Descriptors: MW 430.5, ALogP 4.87, HBA 6, HBD 2, PSA 102.29, QED 0.37
Compound (SMILES): CCCC(=O)c1ccc(OCCCCOc2c(OC)cccc2C(=O)O)c(C)c1O
InChIKey: JUJXMFHCVVWQIP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Antagonist activity at rat mGlu4 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.47, ALogP 4.63, HBA 6, HBD 2, PSA 102.29, QED 0.38
Compound (SMILES): COc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: AOYJKNKRKBOUAP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human histamine H4 receptor at 10 uM by radioligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.52, ALogP 5.26, HBA 6, HBD 2, PSA 102.29, QED 0.36
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@@H](O)[C@]2(C)O
InChIKey: RTKDBIDPGKCZJS-KZULUSFZSA-N
Target: EZH2/SUZ12/EED/RBBP7/RBBP4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Competitive inhibition of EZH2 histone methyltransferase activity in EZH2/SUZ12/EED/RbAp46/48 (unknown origin) using histone H3 peptide/varying concentration of S-adenosylmethionine as substrate after 2 hrs by Lineweaver-Burk plot analysis
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 312.32, ALogP 2.15, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human wild-type EZH2 assessed as H3K27me0 level after 30 mins by scintillation counting analysis in presence of [3H]-SAM
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)nn1C
InChIKey: HHMPSPSPFJQPAI-MKPDMIMOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 642.73, ALogP 4.73, HBA 9, HBD 3, PSA 130.84, QED 0.24
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
InChIKey: NJUONLYAPKDMEZ-YPAWHYETSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.6, ALogP 6.92, HBA 3, HBD 2, PSA 78.87, QED 0.41
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1
InChIKey: ITEHKXYSOFECGJ-WGSAOQKQSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Sf9 insect cells using [14C]-oleoyl-CoA by scintillation counting analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 556.56, ALogP 7.69, HBA 3, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2O1
InChIKey: AQCJSILNHNZZTF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Biological Assay: The in vitro assay to identify DGAT1 inhibitors uses human DGAT1 enzyme expressed in Sf9 insect cells prepared as microsomes. The reaction was initiated by the addition of the combined substrates 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA and incubated with test compounds and microsomal membranes for 2 hours at room temperature. The assay was stopped by adding 0.5 mg wheat germ agglutinin beads in assay buffer with 1% Brij-35 and 1% 3-cholamidopropyldimethyl-ammonio-1-propane sulfonate. Plates were sealed with TopSeal and incubated for 18 hours to allow the radioactive triglyceride product to come into proximity with the bead.
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 475.55, ALogP 5.45, HBA 5, HBD 2, PSA 100.99, QED 0.47
Compound (SMILES): CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: PUQLADUSPHHAJY-CQOQZXRMSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Inhibition of CASP9 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 512.65, ALogP 7.48, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6CCC(N7CCCC7)CC6)cc5)c4)CC3)cn12
InChIKey: MPZREFQMQSSBPR-HJWAMQHWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 729.9, ALogP 7.17, HBA 8, HBD 2, PSA 104.1, QED 0.16
Compound (SMILES): Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6C[C@@H](C)N[C@@H](C)C6)cc5)c4)CC3)cn12
InChIKey: QRGFWLQABJUBCF-FLSDQSJTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 689.84, ALogP 6.29, HBA 8, HBD 3, PSA 112.89, QED 0.17
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCN5C[C@@H](C)N[C@@H](C)C5)cc4)c3)CC2)nn1C
InChIKey: BOLHCUZVJPHIDF-FLSDQSJTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 681.86, ALogP 5.81, HBA 8, HBD 3, PSA 113.41, QED 0.18
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCN5CCC(N6CCCC6)CC5)cc4)c3)CC2)nn1C
InChIKey: UCFLPCZZROQSNW-AQOUDTPCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 707.89, ALogP 6.3, HBA 8, HBD 2, PSA 104.62, QED 0.19
Compound (SMILES): Cc1csc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)n1
InChIKey: BIEGUOUGXUGXQL-IDXOVHGGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B at high-affinity rolipram binding site
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 755.96, ALogP 5.93, HBA 10, HBD 3, PSA 120.95, QED 0.17
Compound (SMILES): Cc1ccc(O)c(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)c1
InChIKey: JHTLYFBBYQROBV-DZHYTCOUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B at high-affinity rolipram binding site
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 764.94, ALogP 6.18, HBA 9, HBD 4, PSA 128.29, QED 0.14
Compound (SMILES): CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1SC
InChIKey: UZMXCMBPCJXJOD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]AZ11931285 from human P2Y12 receptor expressed in CHOK1 cell membrane after 10 seconds
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 526.68, ALogP 4.01, HBA 8, HBD 1, PSA 120.23, QED 0.38