lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC[C@H]1C[C@](CCCCCCCC)(c2ccncc2)C(=O)NC1=O
InChIKey: QNELUXVQPBSMQH-BKMJKUGQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 414.63, ALogP 6.48, HBA 3, HBD 1, PSA 59.06, QED 0.26
Compound (SMILES): C[C@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1
InChIKey: BRYGRWNTDBRNDJ-YVEFUNNKSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.36, ALogP 2.48, HBA 4, HBD 2, PSA 95.94, QED 0.8
Compound (SMILES): Nc1cc(-n2nnnc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2F)ccc1Cl
InChIKey: JDAZRFZGWTVXFQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human purified factor Xa
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.84, ALogP 2.53, HBA 7, HBD 2, PSA 119.03, QED 0.61
Compound (SMILES): OCCOc1c(Cc2ccccc2)ccc2ccccc12
InChIKey: NGZMJEABLCWHBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.35, ALogP 3.8, HBA 2, HBD 1, PSA 29.46, QED 0.77
Compound (SMILES): COc1c(Cc2ccccc2)ccc2ccccc12
InChIKey: ZFZSMCIZARXSOV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 248.33, ALogP 4.44, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): CCNC1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CNC)cc21
InChIKey: LDZKSFIAAKAVTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 395.53, ALogP -0.01, HBA 8, HBD 3, PSA 121.44, QED 0.62
Compound (SMILES): CNCC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: ATGMPADGCOPYCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 336.38, ALogP 0.03, HBA 7, HBD 4, PSA 139.1, QED 0.58
Compound (SMILES): CNCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: HGPXIKRAJDHPJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 398.47, ALogP 0.29, HBA 6, HBD 4, PSA 147.46, QED 0.53
Compound (SMILES): NCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: VHZWHUKTJWRQOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 229.26, ALogP -0.77, HBA 4, HBD 3, PSA 115.28, QED 0.63
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1)C(=N)N
InChIKey: DACGDZLVWJQELB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.51, ALogP -1.25, HBA 9, HBD 5, PSA 214.32, QED 0.25
Compound (SMILES): CC(=O)O[C@@H]1CC(=O)N1C(=O)NC(C)C
InChIKey: UNFSCEKMSQCGLK-MRVPVSSYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.22, ALogP 0.23, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): Oc1ccc2ccccc2c1Cc1ccccc1
InChIKey: MWXRIKYCKQGVRD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 234.3, ALogP 4.14, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(-c2cccs2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: CYSXUBHZRZNPQO-SANMLTNESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 532.69, ALogP 6.3, HBA 6, HBD 2, PSA 88.52, QED 0.24
Compound (SMILES): Oc1cc(Cc2ccccc2)cc2ccccc12
InChIKey: FSIJBIUONPSYQC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 234.3, ALogP 4.14, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(-c2ccc(C)cc2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: IPGVKZZFCUFECK-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 540.69, ALogP 6.55, HBA 5, HBD 2, PSA 88.52, QED 0.22
Compound (SMILES): C#CCN(Cc1cc2c(=O)n(C)c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: DCDSBGMXFVLYHN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Growth inhibitory activity against mouse lymphoblastoid L1210TS cell line was determined as inhibition of thymidylate synthase
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 569.11, ALogP 4.54, HBA 7, HBD 1, PSA 83.36, QED 0.3
Compound (SMILES): C#CCN(Cc1cc2c(=O)n(C)c(CN(CC)CC)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: UNSMFFPJYRGLQE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Growth inhibitory activity against mouse lymphoblastoid L1210TS cell line was determined as inhibition of thymidylate synthase
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 557.1, ALogP 4.39, HBA 7, HBD 1, PSA 83.36, QED 0.28
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)C(C)(C)C)cc1
InChIKey: IPCPSNUGFLGJAU-QVKFZJNVSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.47, ALogP 4.01, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2Cl)ccc1Cl
InChIKey: FMDGPTPTPGJYJM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human purified factor Xa
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 504.36, ALogP 3.12, HBA 8, HBD 3, PSA 158.88, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: FUNRQCDHJDPRHR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human purified factor Xa
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 493.48, ALogP 2.85, HBA 10, HBD 2, PSA 158.89, QED 0.38
Compound (SMILES): O=c1ccc2ccc(CN3CCC(c4ccccc4)CC3)cc2o1
InChIKey: HZKDBOWQUKNOJS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 319.4, ALogP 4.17, HBA 3, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIKey: CTEQPKHTAICECH-HKBQPEDESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 538.71, ALogP 6.8, HBA 4, HBD 2, PSA 69.64, QED 0.21
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](C)C(=O)N1C(=O)NCc1ccccc1
InChIKey: VDLCVJDQYNSMSN-TVQRCGJNSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 276.29, ALogP 1.26, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): CCC1(CC)C(=O)N(C(=O)NC)[C@@H]1OC(C)=O
InChIKey: RNFWBGVLHISBDV-SECBINFHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.27, ALogP 0.86, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CC(=O)O[C@@H]1CC(=O)N1C(=O)NCc1ccccc1
InChIKey: YDLDYGGQWOLFQJ-GFCCVEGCSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required to inhibit the mutant alpha-Ala HCMV protease by 50% was determined
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 262.26, ALogP 1.02, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CN(CC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)C(=N)N
InChIKey: QYRJINYGVKWGRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 433.3, ALogP -0.95, HBA 6, HBD 5, PSA 202.53, QED 0.29
Compound (SMILES): CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1I)C(=N)N
InChIKey: HGWSQLDUMHTXKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 411.23, ALogP -0.3, HBA 4, HBD 4, PSA 142.37, QED 0.31
Compound (SMILES): CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1Br)C(=N)N
InChIKey: MGOWXGSBCKPMAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 364.23, ALogP -0.14, HBA 4, HBD 4, PSA 142.37, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(CNCCCCCCNCCSSCCNCCCCCCNCc5ccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)cc5)cc4)CC3)nc(N)c2cc1OC
InChIKey: IOEGVBQNHJRVBB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1A-adrenoceptors on isolated prostatic Vas deferens from rat
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1161.56
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4cccc(CNCCCCCCNCCSSCCNCCCCCCNCc5cccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)c5)c4)CC3)nc(N)c2cc1OC
InChIKey: LWYWVWVBCDLOEW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1A-adrenoceptors on isolated prostatic Vas deferens from rat
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1161.56
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccccc4CNCCCCCCNCCSSCCNCCCCCCNCc4ccccc4C(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)CC3)nc(N)c2cc1OC
InChIKey: GVZOLVBSXHMQGQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1A-adrenoceptors on isolated prostatic Vas deferens from rat
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1161.56
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)Cc2cncs2)cc1-c1ccccc1C)C(=O)O
InChIKey: XXGZWLUSRWYRDD-LJAQVGFWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 595.74, ALogP 6.54, HBA 6, HBD 2, PSA 82.53, QED 0.18
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: PJSWDTROAQZMFW-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 575.68, ALogP 6.48, HBA 5, HBD 2, PSA 82.53, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)c2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIKey: DNJKOLJHVRNCDY-HKBQPEDESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 574.69, ALogP 7.08, HBA 4, HBD 2, PSA 69.64, QED 0.19
Compound (SMILES): COCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1
InChIKey: FNMIWSGJIOIANM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 404.47, ALogP 1.85, HBA 6, HBD 2, PSA 125.54, QED 0.24
Compound (SMILES): O=c1ccc2ccc(CN3CC=C(c4ccccc4)CC3)cc2o1
InChIKey: LWXHXQVCGRSPNP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 317.39, ALogP 4.08, HBA 3, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): CCC[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: TWXYXCQOGPSRAK-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X in a purified enzyme system
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 444.92, ALogP 3.63, HBA 4, HBD 3, PSA 99.77, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(N2CCN(Cc3ccc4ccc(=O)oc4c3)CC2)cc1
InChIKey: YLFQTNBHHNJQBL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 376.5, ALogP 4.41, HBA 4, HBD 0, PSA 36.69, QED 0.63
Compound (SMILES): Nc1noc2ccc(-n3nnnc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)cc12
InChIKey: MJFTYSXBQUYFFQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human purified factor Xa
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 494.47, ALogP 2.09, HBA 10, HBD 3, PSA 184.91, QED 0.33
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-HBMCJLEFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory constant for cytochrome P450 2D6
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): Oc1c(Cc2ccccc2)cc(Br)c2ccccc12
InChIKey: AMFQREJTNUBNEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 313.19, ALogP 4.9, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cc(Cc2ccccc2)c(O)c2ccccc12
InChIKey: RBGBGMARMMDVRI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 279.3, ALogP 4.04, HBA 3, HBD 1, PSA 63.37, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cc(Cc2ccccc2)c(O)c2ccccc12
InChIKey: GPAGLTJYUATJGO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 313.38, ALogP 2.78, HBA 3, HBD 2, PSA 80.39, QED 0.78
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)Cc2cscn2)cc1-c1ccccc1C)C(=O)O
InChIKey: CWKUHZMAENOGGX-LJAQVGFWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 559.76, ALogP 6.26, HBA 6, HBD 2, PSA 82.53, QED 0.2
Compound (SMILES): CCOC(=O)C1=Cc2cc(Cl)ccc2CC1=O
InChIKey: FASLNCHQWZDEHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase (MAO A)
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 250.68, ALogP 2.41, HBA 3, HBD 0, PSA 43.37, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)C=C(C(=O)O)C(=O)C2
InChIKey: SIDYHDSYVCIVPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase (MAO A)
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 202.21, ALogP 1.59, HBA 2, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): NCC(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: BWDVZBBVWPVFAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.26, ALogP -0.77, HBA 4, HBD 3, PSA 115.28, QED 0.63
Compound (SMILES): CCOC(=O)C1=Cc2ccccc2CC1=O
InChIKey: SGFBQYRITFTQPB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase (MAO A)
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 216.24, ALogP 1.76, HBA 3, HBD 0, PSA 43.37, QED 0.56
Compound (SMILES): CCOC(=O)C1=Cc2cc(C)ccc2CC1=O
InChIKey: VAQWBPQISHYODG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase (MAO A)
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 230.26, ALogP 2.07, HBA 3, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(C1CCCCC1)C1CCCCC1
InChIKey: ZPHJYZGQZKAQSF-JYFHCDHNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 483.7, ALogP 3.99, HBA 5, HBD 3, PSA 114.34, QED 0.54
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1csc(-c2ccccc2)n1
InChIKey: FYQXBVAUOGELFR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1463 nM (pChEMBL 5.829999923706055)
Descriptors: MW 313.43, ALogP 3.58, HBA 4, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): CN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCC1CC1
InChIKey: LLWWGVBTMDXOJI-BFYFNOAVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 568.76, ALogP 4.49, HBA 4, HBD 2, PSA 95.74, QED 0.3
Compound (SMILES): CCCN(NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: VQNFUUSMDYZPEF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human coagulation factor X in a purified enzyme system
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 445.91, ALogP 3.68, HBA 4, HBD 3, PSA 103.01, QED 0.61
Compound (SMILES): COc1ccc(N2CCN(Cc3ccc4ccc(=O)oc4c3)CC2)cc1
InChIKey: JEJPMHBQZJMPBA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 350.42, ALogP 3.12, HBA 5, HBD 0, PSA 45.92, QED 0.68
Compound (SMILES): C[C@H](O)CNC(=O)[C@@H](Cc1ccc(F)c(F)c1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: OISOQYNHVYYIEA-IPMDKBSNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 608.73, ALogP 3.74, HBA 5, HBD 3, PSA 115.97, QED 0.26
Compound (SMILES): Cc1cccc(N2CCN(Cc3ccc4oc(=O)ccc4c3)CC2)c1
InChIKey: CNUXCSUXFTXJBN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 334.42, ALogP 3.42, HBA 4, HBD 0, PSA 36.69, QED 0.69
Compound (SMILES): Oc1cc2c(cc1O)C(Cc1cc(I)c(O)c(I)c1)NCC2
InChIKey: GVFDUZTYRLNDSS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human Beta-2 adrenergic receptor expressed in CHO cells by radioligand competition binding assays using [125I]iodocyanopindolol (ICYP)
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 523.11, ALogP 3.44, HBA 4, HBD 4, PSA 72.72, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(CCc2ccccc2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: SUAIAZWSTKYCLP-HKBQPEDESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 554.71, ALogP 6.36, HBA 5, HBD 2, PSA 88.52, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)Cc2cncs2)cc1-c1ccccc1C)C(=O)O
InChIKey: LEUUVBKXNREKNE-LJAQVGFWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 559.76, ALogP 6.26, HBA 6, HBD 2, PSA 82.53, QED 0.2
Compound (SMILES): CN(CC(=O)Nc1cccc(S(N)(=O)=O)c1)C(=N)N
InChIKey: HOBRTXAYLSXCNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 285.33, ALogP -0.9, HBA 4, HBD 4, PSA 142.37, QED 0.42
Compound (SMILES): CN(CC(=O)Nc1ccccc1S(N)(=O)=O)C(=N)N
InChIKey: WXKFEIIAGNQKJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 285.33, ALogP -0.9, HBA 4, HBD 4, PSA 142.37, QED 0.42
Compound (SMILES): O=C(O)C1=Cc2ccccc2CC1=O
InChIKey: MAIBVQZAVNHPPL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase (MAO A)
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 188.18, ALogP 1.28, HBA 2, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1CC(O)CNC(=O)[C@@H]1N[C@@H](C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: AYXFOEUUYPIYEV-XEVXSLNGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 773.01, ALogP 2.89, HBA 9, HBD 6, PSA 161.13, QED 0.13
Compound (SMILES): CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)C(=N)N
InChIKey: KHBSDTMLUCIQSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 319.77, ALogP -0.25, HBA 4, HBD 4, PSA 142.37, QED 0.45
Compound (SMILES): CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=N)N
InChIKey: WOHXSMOFPCIDHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 313.38, ALogP -1.18, HBA 4, HBD 4, PSA 142.37, QED 0.39
Compound (SMILES): CN(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=N)N
InChIKey: DAPNTAAOHWTXCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 299.36, ALogP -1.22, HBA 4, HBD 4, PSA 142.37, QED 0.4
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: ZLPAZVDKFDGTOW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 384.5, ALogP 3.53, HBA 4, HBD 1, PSA 87.03, QED 0.74
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)C2CCNCC2)cc1
InChIKey: FSCRNHORKPOZOC-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.56, ALogP 1.91, HBA 5, HBD 7, PSA 161.23, QED 0.23
Compound (SMILES): Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)cn1
InChIKey: DUTMSPYSKLRLIM-XUZZJYLKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 455.65, ALogP 3.38, HBA 5, HBD 3, PSA 114.34, QED 0.58
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCOCC3)cc2)c1
InChIKey: UVEOJKYLXAKLAV-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.52, ALogP 3.96, HBA 4, HBD 1, PSA 65.36, QED 0.73
Compound (SMILES): Cc1cccc(N2CCN(Cc3ccc4ccc(=O)oc4c3)CC2)c1
InChIKey: GDEFYDCIVUNWDO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 334.42, ALogP 3.42, HBA 4, HBD 0, PSA 36.69, QED 0.69
Compound (SMILES): CNCC(=O)Nc1ccc(S(=O)(=O)/N=c2\sc(S(N)(=O)=O)nn2C)cc1
InChIKey: WQNDOASZRAMVMT-BOPFTXTBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.5, ALogP -1.42, HBA 9, HBD 3, PSA 165.61, QED 0.52
Compound (SMILES): CNCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: NDKMUPXZUPLBOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 271.34, ALogP -0.79, HBA 4, HBD 3, PSA 101.29, QED 0.63
Compound (SMILES): CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=N)N
InChIKey: JBTWLZMTMWBTND-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 285.33, ALogP -0.9, HBA 4, HBD 4, PSA 142.37, QED 0.42
Compound (SMILES): COc1cc(Cc2ccccc2)c(O)c2ccccc12
InChIKey: BXJUPAXCTNMRIF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 264.32, ALogP 4.14, HBA 2, HBD 1, PSA 29.46, QED 0.77
Compound (SMILES): CNCC(=O)NS(=O)(=O)c1ccc(CCO)cc1
InChIKey: UUZOIUYMDBJIQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 272.33, ALogP -0.75, HBA 5, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): COc1ccc2c(O)c(Cc3ccccc3)ccc2c1
InChIKey: MDDGEZSQYXIDJA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 264.32, ALogP 4.14, HBA 2, HBD 1, PSA 29.46, QED 0.77
Compound (SMILES): Oc1c(Cc2ccncc2)ccc2ccccc12
InChIKey: VMEXOJDBHGJJSS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 235.29, ALogP 3.53, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): CN1CCc2ccc3oc(=O)c4cccc5c4c3c2[C@H]1C5
InChIKey: UCVKKWQVIIHPLH-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: In vitro binding affinity towards cloned rat 5-hydroxytryptamine 7 receptor using [3H]5-HT as radioligand
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 277.32, ALogP 3.03, HBA 3, HBD 0, PSA 33.45, QED 0.47
Compound (SMILES): CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1F)C(=N)N
InChIKey: ITZGDEURFAXXPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 303.32, ALogP -0.76, HBA 4, HBD 4, PSA 142.37, QED 0.43
Compound (SMILES): Oc1cc2c(cc1O)C(Cc1cc(I)cc(I)c1)NCC2
InChIKey: PDQNCKWPRIQWGX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human Beta-2 adrenergic receptor expressed in CHO cells by radioligand competition binding assays using [125I]iodocyanopindolol (ICYP)
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 507.11, ALogP 3.74, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): CNCC(=O)NS(=O)(=O)c1nc2ccc(OCCO)cc2s1
InChIKey: BIHDKIAANBTOQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 345.4, ALogP -0.31, HBA 8, HBD 3, PSA 117.62, QED 0.63
Compound (SMILES): CS(=O)(=O)c1cc(Cc2ccccc2)c(O)c2ccccc12
InChIKey: ZMBJHNNUHMZVFB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 1, PSA 54.37, QED 0.8
Compound (SMILES): CCc1sc2ccc(Cl)c3c2c1CN(C)CC3
InChIKey: BAAUEDJUTZLMAN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 265.81, ALogP 4.11, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCc2c(Cl)ccc3oc(Br)c(c23)C1
InChIKey: NYGANYRUZQPPGP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 300.58, ALogP 3.84, HBA 2, HBD 0, PSA 16.38, QED 0.73
Compound (SMILES): CCCCC1(CCCC)[C@H](O)[C@H](c2cccc([N+](=O)[O-])c2)c2cc(N(C)C)ccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: NVTFLQBWZMNINT-FIRIVFDPSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 579.76, ALogP 6.48, HBA 6, HBD 1, PSA 103.99, QED 0.21
Compound (SMILES): C=CCSS/C=C/C[S+]([O-])CC=C
InChIKey: IXELFRRANAOWSF-FNORWQNLSA-N
Target: HTH-type quorum-sensing regulator RhlR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P54292
Assay: Inhibition of quorum sensing regulator protein RhlR in Pseudomonas aeruginosa PAO1 harboring reporter plasmid rhlA-gfp assessed as reduction in rhlA expression measured every 15 mins for 12 hrs by GFP-fluorescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 234.41, ALogP 3, HBA 3, HBD 0, PSA 23.06, QED 0.28
Compound (SMILES): CNCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: QLGPNIHNJYSXNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 257.31, ALogP -0.83, HBA 4, HBD 3, PSA 101.29, QED 0.64
Compound (SMILES): Oc1c(Cc2ccccc2)cc(-c2ccccc2)c2ccccc12
InChIKey: NDHBKTIABVAUAD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 310.4, ALogP 5.8, HBA 1, HBD 1, PSA 20.23, QED 0.51
Compound (SMILES): Cc1cc(C)c2ccc(Cc3ccccc3)c(O)c2c1
InChIKey: YRFBTYHHTFUJCZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 262.35, ALogP 4.75, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): CCO[C@@H]1C[C@@H](C(=O)NC(C)(C)C)N(C[C@@H](O)CNC(=O)[C@@H]2N[C@@H](C(NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C1
InChIKey: SRLQMLZZYWJJOR-WYMZSSBUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 710.94, ALogP 1.71, HBA 9, HBD 6, PSA 161.13, QED 0.16
Compound (SMILES): CN1CCc2ccc3cnc4cccc5c4c3c2[C@H]1C5
InChIKey: XKOOJEWWQSZWFX-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: In vitro binding affinity towards cloned rat 5-hydroxytryptamine 7 receptor using [3H]5-HT as radioligand
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 260.34, ALogP 3.47, HBA 2, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): NCC(=O)NS(=O)(=O)c1nc2ccc(O)cc2s1
InChIKey: RZZKJLHOPQGOIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 287.32, ALogP -0.23, HBA 7, HBD 3, PSA 122.38, QED 0.72
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: ZZSVTGUBKHVPCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.45, ALogP 2.19, HBA 7, HBD 1, PSA 93.81, QED 0.73
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cnccn2)cc1-c1ccccc1C)C(=O)O
InChIKey: PNWGOHNVVKPNKS-NDEPHWFRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 540.69, ALogP 5.59, HBA 6, HBD 2, PSA 95.42, QED 0.24
Compound (SMILES): CNCC(=O)NS(=O)(=O)c1nc2ccc(O)cc2s1
InChIKey: IOCHAGJKMZSJCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 301.35, ALogP 0.03, HBA 7, HBD 3, PSA 108.39, QED 0.73
Compound (SMILES): CNCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: UDEGAALAQOUSOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 300.37, ALogP 0.1, HBA 6, HBD 3, PSA 114.18, QED 0.74
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: CKFWDLFFXXVSBJ-DHIUTWEWSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 417.57, ALogP 4.51, HBA 5, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): CCCCC1(CCCC)[C@H](O)[C@H](c2cccc(NCC)c2)c2cc(N(C)C)ccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: FFOAMOASQZPOMD-CZNDPXEESA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 577.84, ALogP 7, HBA 5, HBD 2, PSA 72.88, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)CNC(=O)[C@@H]1N[C@@H](C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: XJHMCPFZQMVQJB-BHOJLHHWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 735.01, ALogP 3.11, HBA 8, HBD 6, PSA 151.9, QED 0.18
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)C2CC2)cc1
InChIKey: OFHIDCXTPRDHRY-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 422.49, ALogP 2.32, HBA 4, HBD 6, PSA 149.2, QED 0.29
Compound (SMILES): C[C@H](O)CNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](CC1=CCC(c2ccccc2)C=C1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: FFZBCSXBGQSMNS-YJBWETOPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 606.83, ALogP 4.19, HBA 6, HBD 3, PSA 115.97, QED 0.28
Compound (SMILES): N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N(CCN2CCCC2)CC2CC2)c1
InChIKey: FOJAPCLPOYMDKK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 437.97, ALogP 2.47, HBA 5, HBD 3, PSA 103.91, QED 0.2
Compound (SMILES): C#CCN(Cc1cc2c(=O)n(C)c(CN3CCN(C)CC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: LWTCFUSGPRGUBX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Growth inhibitory activity against mouse lymphoblastoid L1210TS cell line was determined as inhibition of thymidylate synthase
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 584.12, ALogP 3.3, HBA 8, HBD 1, PSA 86.6, QED 0.3
Compound (SMILES): O=C(Cl)C1=Cc2cc(Cl)ccc2CC1=O
InChIKey: KDHQKDXLABHDKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase (MAO A)
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 241.07, ALogP 2.61, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): O=C(Cl)C1=Cc2cc(Br)ccc2CC1=O
InChIKey: GFRBRHTXWGBENE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase (MAO A)
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 285.52, ALogP 2.72, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO
InChIKey: DCPCOKIYJYGMDN-HUDVFFLJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 1 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.55, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): Oc1c(Cc2ccccn2)ccc2ccccc12
InChIKey: YIGKMZOWTGFGST-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 235.29, ALogP 3.53, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): NCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: XKTOGAYSSPHDPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 286.34, ALogP -0.16, HBA 6, HBD 3, PSA 128.17, QED 0.72
Compound (SMILES): NCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: ARKRQADAPHFWFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 384.44, ALogP 0.03, HBA 6, HBD 4, PSA 161.45, QED 0.55
Compound (SMILES): CNCC(=O)NS(=O)(=O)c1ccc(CO)cc1
InChIKey: VICPMLARHJQXID-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 258.3, ALogP -0.8, HBA 5, HBD 3, PSA 95.5, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CCC(C1CCN(CCc3ccccc3)CC1)C2=O
InChIKey: NEEHDVAXWHGCFS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.5, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC(=O)[C@@H]1CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: SOMDWKASWVBBJU-MCNSLWKMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of human Melanocortin 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1443.72
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: VMLNLZZDRVQUJX-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.52, ALogP 3.22, HBA 4, HBD 6, PSA 149.2, QED 0.23
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4ccc(=O)oc4c3)CC2)cc1C
InChIKey: SQOBWVQCIXBNQM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 348.45, ALogP 3.73, HBA 4, HBD 0, PSA 36.69, QED 0.68
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4ccc(=O)oc4c3)CC2)cc1Cl
InChIKey: RBQPTMARORFSKO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 368.86, ALogP 4.08, HBA 4, HBD 0, PSA 36.69, QED 0.65
Compound (SMILES): COCCN(CC1CC1)C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1
InChIKey: XRJDTRCHLPXAQX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 398.89, ALogP 1.81, HBA 5, HBD 2, PSA 112.4, QED 0.24