lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(c2ccccc2)C[C@@H](c2cc(NC(=O)C3CC3)cc(-c3ccc(C(N)=O)cc3C(=O)O)c2)Nc2ccc(C(=N)N)cc21
InChIKey: HZWLXTGQNYLLDT-LWQYYNMXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 587.68, ALogP 5.65, HBA 5, HBD 6, PSA 171.39, QED 0.11
Compound (SMILES): CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)O)cc([C@@H]2C[C@](C)(c3ccccc3)c3cc(C(=N)N)ccc3N2)c1
InChIKey: PDUMJXCNOKHQKH-SVXHESJVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis
Measurement: Ki = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 603.72, ALogP 6.28, HBA 5, HBD 6, PSA 171.39, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2CCN(C(=O)[C@@H]3C[C@H]3c3cccnc3)[C@@H]2C1
InChIKey: NNAXJFVHJMELKL-MWDXBVQZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 357.45, ALogP 2.65, HBA 4, HBD 0, PSA 62.74, QED 0.82
Compound (SMILES): Cc1nn(C(C)C)cc1S(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2c2cccnc2)cc1
InChIKey: SBCHODWPUGCDPR-VQTJNVASSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 424.53, ALogP 3.74, HBA 6, HBD 1, PSA 93.95, QED 0.65
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2cnn(C3CCOCC3)c2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: JPTLLIYJDQIUGS-FCHUYYIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 452.54, ALogP 3.2, HBA 7, HBD 1, PSA 103.18, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H]2CCN(C(=O)[C@@H]3C[C@H]3c3cccnc3)[C@H]2C1
InChIKey: NNAXJFVHJMELKL-TWMKSMIVSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 357.45, ALogP 2.65, HBA 4, HBD 0, PSA 62.74, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)N1CC2(CCN(C(=O)[C@H]3C[C@@H]3c3cccnc3)C2)C1
InChIKey: CBAASZULPRXEHD-CVEARBPZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 357.45, ALogP 2.65, HBA 4, HBD 0, PSA 62.74, QED 0.82
Compound (SMILES): O=C(NCCCCC1CCN(C(=O)c2ccccc2)CC1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: QHMWQTJEUKVYBF-XZOQPEGZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 405.54, ALogP 4.02, HBA 3, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): O=C(NCCCCCCOc1ccc(Cl)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: CAIUCFWHCBXQLC-VQTJNVASSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 372.9, ALogP 4.59, HBA 3, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1
InChIKey: SSRQOXMMMMCZHS-VQTJNVASSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 393.47, ALogP 3.36, HBA 5, HBD 1, PSA 89.02, QED 0.72
Compound (SMILES): CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)c1
InChIKey: GCNBJSNHYPKHIT-LEWJYISDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 456.55, ALogP 3.06, HBA 6, HBD 1, PSA 110.27, QED 0.61
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: IFEXCZMSTXWJSK-VQTJNVASSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 462.45, ALogP 4.56, HBA 5, HBD 1, PSA 85.36, QED 0.58
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: YDEAQODWPMQHBL-VQTJNVASSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.45, ALogP 4.68, HBA 4, HBD 1, PSA 76.13, QED 0.62
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: YDCBWTSYDGCCFI-VQTJNVASSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.43, ALogP 3.93, HBA 4, HBD 1, PSA 76.13, QED 0.69
Compound (SMILES): CCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1
InChIKey: GVASHFZAXJIJFF-RBUKOAKNSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.47, ALogP 2.87, HBA 6, HBD 1, PSA 93.95, QED 0.69
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2cnn(CC(F)(F)F)c2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: WJDUGCAJMVTESF-ZWKOTPCHSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.44, ALogP 3.42, HBA 6, HBD 1, PSA 93.95, QED 0.62
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1
InChIKey: CBGMGQVEMRTNGL-VQTJNVASSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.5, ALogP 3.26, HBA 6, HBD 1, PSA 93.95, QED 0.65
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)cc2)cn1
InChIKey: CBGMGQVEMRTNGL-UXHICEINSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.5, ALogP 3.26, HBA 6, HBD 1, PSA 93.95, QED 0.65
Compound (SMILES): CC(C)(O)Cn1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1
InChIKey: DWESTEFUFUVYNX-VQTJNVASSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.53, ALogP 2.62, HBA 7, HBD 2, PSA 114.18, QED 0.58
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1
InChIKey: MOQYJMVBPKWDGC-VQTJNVASSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.5, ALogP 3.43, HBA 6, HBD 1, PSA 93.95, QED 0.67
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)cc2)cn1
InChIKey: MOQYJMVBPKWDGC-UXHICEINSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 410.5, ALogP 3.43, HBA 6, HBD 1, PSA 93.95, QED 0.67
Compound (SMILES): Cc1c(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cnn1C(C)C
InChIKey: OCQFXUDEQJKKMO-VQTJNVASSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.53, ALogP 3.74, HBA 6, HBD 1, PSA 93.95, QED 0.65
Compound (SMILES): O=C(NCCCCS(=O)(=O)c1ccccc1)c1ccc2nccn2c1
InChIKey: ZZNSFVBYBGNFBP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 357.43, ALogP 2.32, HBA 5, HBD 1, PSA 80.54, QED 0.66
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCN(C3COC3)CC2)cc1)c1cc2ccncc2o1
InChIKey: OGDYOHGOSNSDAE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 456.52, ALogP 1.46, HBA 7, HBD 1, PSA 104.98, QED 0.6
Compound (SMILES): O=S1(=O)N=C(NCc2ccc(S(=O)(=O)c3ccccc3)cc2)Nc2ccncc21
InChIKey: BFDWLIFXSSTNPA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 428.5, ALogP 2.17, HBA 7, HBD 2, PSA 117.59, QED 0.65
Compound (SMILES): O=S1(=O)N=C(NCc2ccc(S(=O)(=O)N3CCC(N4CCCC4)CC3)cc2)Nc2ccncc21
InChIKey: BCPZRYGPLBZKEZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 504.64, ALogP 1.59, HBA 8, HBD 2, PSA 124.07, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C2CC2)cc1
InChIKey: XJFJFROTOPBZCO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to NAMPT (2 to 491) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 218.26, ALogP 1.99, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC1
InChIKey: PXCMXAOVWGQBSS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to NAMPT (2 to 491) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 206.2, ALogP 1.94, HBA 3, HBD 1, PSA 72.24, QED 0.61
Compound (SMILES): O=C(Nc1ccncc1)C1CC1
InChIKey: GDEWBNVTMKLWQJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 162.19, ALogP 1.43, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): O=C(Nc1ccncc1)[C@@H]1C[C@H]1c1ccccc1
InChIKey: NOMFGVQIYPJHNJ-UONOGXRCSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 238.29, ALogP 2.82, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: YERMBKYNILMCNC-VQTJNVASSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 378.45, ALogP 3.66, HBA 4, HBD 1, PSA 76.13, QED 0.74
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@H]1C[C@@H]1c1cccnc1
InChIKey: YERMBKYNILMCNC-UXHICEINSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 378.45, ALogP 3.66, HBA 4, HBD 1, PSA 76.13, QED 0.74
Compound (SMILES): Nc1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: CTZSMGLKBKOIGG-RBUKOAKNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 3.24, HBA 5, HBD 2, PSA 102.15, QED 0.69
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@@H]1C[C@H]1c1ccncc1
InChIKey: YZIMXTAOHPREEJ-VQTJNVASSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.45, ALogP 3.66, HBA 4, HBD 1, PSA 76.13, QED 0.74
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: MYECPKSDXBBINM-ZWKOTPCHSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 387.46, ALogP 1.84, HBA 5, HBD 1, PSA 88.6, QED 0.85
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: XTJBCFNMRKMFGP-ZYKFHVCXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 413.5, ALogP 2.38, HBA 5, HBD 1, PSA 88.6, QED 0.81
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C2CCOCC2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: ZJADCXIYQQSUTG-RBUKOAKNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.47, ALogP 2.78, HBA 5, HBD 1, PSA 85.36, QED 0.85
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@@H]1C[C@H]1c1cccnc1
InChIKey: DKVMCAUOPOZWRV-LEWJYISDSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.48, ALogP 3.33, HBA 4, HBD 1, PSA 76.13, QED 0.7
Compound (SMILES): Nc1ccc([C@@H]2C[C@H]2C(=O)NCc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: RBFWRINJLNKRTB-VQTJNVASSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 407.5, ALogP 2.92, HBA 5, HBD 2, PSA 102.15, QED 0.65
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@@H]1C[C@H]1c1ccncc1
InChIKey: DWLADFUMQDHIEL-LEWJYISDSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins in presence of PRPP
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 392.48, ALogP 3.33, HBA 4, HBD 1, PSA 76.13, QED 0.7
Compound (SMILES): OCc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cc1
InChIKey: HKYOVUOYHSMXQS-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.49, ALogP 3.81, HBA 5, HBD 1, PSA 52.49, QED 0.72
Compound (SMILES): Fc1ccc2c(c1)N(C1CCN(c3ccc(-c4ccc(C(F)(F)F)cc4)nn3)CC1)CC2
InChIKey: HSHWZKWKCGIOIO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 442.46, ALogP 5.33, HBA 4, HBD 0, PSA 32.26, QED 0.51
Compound (SMILES): Fc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cc1
InChIKey: UPZYJNDFFUPCMP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using stearoyl-[9,10-3H]-CoA as substrate
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 392.45, ALogP 4.45, HBA 4, HBD 0, PSA 32.26, QED 0.66
Compound (SMILES): O=C(O)c1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cc1
InChIKey: JSUIRJLRUPZRJL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 418.47, ALogP 4.01, HBA 5, HBD 1, PSA 69.56, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: JGHSBWAMLKSGST-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.48, ALogP 4.02, HBA 5, HBD 0, PSA 45.15, QED 0.68
Compound (SMILES): OCc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: YLQRMKQJUAYGBI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 405.48, ALogP 3.2, HBA 6, HBD 1, PSA 65.38, QED 0.72
Compound (SMILES): Fc1ccc2c(c1)N(C1CCN(c3ccc(-c4ccc(C(F)(F)F)nc4)nn3)CC1)CC2
InChIKey: RHBTVSAJSUTJRD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.45, ALogP 4.73, HBA 5, HBD 0, PSA 45.15, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: XTZUCMWDWNWYFV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.48, ALogP 3.72, HBA 6, HBD 0, PSA 54.38, QED 0.66
Compound (SMILES): CN(C)c1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: XAPVMFDRNUGWRP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 418.52, ALogP 3.78, HBA 6, HBD 0, PSA 48.39, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: MEXVTOYJNHFFDY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.5, ALogP 3.07, HBA 6, HBD 1, PSA 74.25, QED 0.68
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(c4noc5ccc(F)cc45)CC3)nn2)cn1
InChIKey: BCMSTTNXNSZKPL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using stearoyl-[9,10-3H]-CoA as substrate
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 378.41, ALogP 3.54, HBA 7, HBD 0, PSA 72.87, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(n4ncc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: DFAAZTGEFUDAJO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 377.43, ALogP 3.21, HBA 7, HBD 0, PSA 64.66, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: IPTWJKSNCXVPQK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 378.45, ALogP 3.14, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): OCc1cn(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: XFAIPWMPBKSRHX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 394.45, ALogP 2.33, HBA 7, HBD 1, PSA 70.31, QED 0.73
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(C4CC4)nn3)ccc2O1
InChIKey: ZWYPJDBZYYMITJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 289.32, ALogP 1.84, HBA 6, HBD 0, PSA 74.08, QED 0.79
Compound (SMILES): CC(C)(C)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: FUZSGZMZUBIEFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 305.36, ALogP 2.26, HBA 6, HBD 0, PSA 74.08, QED 0.76
Compound (SMILES): CC(C)(O)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: YPPSQHZHUZLPGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 307.33, ALogP 1.19, HBA 7, HBD 1, PSA 94.31, QED 0.84
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4cccc(Cl)c4)nn3)ccc2O1
InChIKey: UABQEBOHSTUENA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 359.79, ALogP 3.28, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4ccc(Cl)cc4)nn3)ccc2O1
InChIKey: MWAQJYJKUFFEPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 359.79, ALogP 3.28, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): Nc1ccccc1-c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: DDMCEBZNVGTANO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 340.36, ALogP 2.21, HBA 7, HBD 1, PSA 100.1, QED 0.57
Compound (SMILES): Nc1cccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)c1
InChIKey: RQXFGONOXLCUKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 340.36, ALogP 2.21, HBA 7, HBD 1, PSA 100.1, QED 0.57
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)ccc2O1
InChIKey: XDSLDFTZUSOLPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 393.35, ALogP 3.65, HBA 6, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4cccc(F)c4)nn3)ccc2O1
InChIKey: LQEQGTWVKBGAHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 343.34, ALogP 2.77, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4ccc(F)cc4)nn3)ccc2O1
InChIKey: BKEDNAZRNXNKOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 343.34, ALogP 2.77, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3ccccc3)ccc2O1
InChIKey: APEWAJVMKZBLJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 325.35, ALogP 2.63, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): Nc1ccccc1-c1cnnn1-c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: VIPGBOUVBJVJJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 340.36, ALogP 2.21, HBA 7, HBD 1, PSA 100.1, QED 0.57
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3ccc(OC(F)(F)F)cc3)ccc2O1
InChIKey: VFJZTZVTRXMCKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 409.35, ALogP 3.53, HBA 7, HBD 0, PSA 83.31, QED 0.62
Compound (SMILES): COc1cccc(-c2cnnn2-c2ccc3c(c2)C=CS(=O)(=O)O3)c1
InChIKey: IEPWPHCNHKKYTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 355.38, ALogP 2.64, HBA 7, HBD 0, PSA 83.31, QED 0.67
Compound (SMILES): COc1ccc(-c2cnnn2-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: UMUYLHQXRSPTRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 355.38, ALogP 2.64, HBA 7, HBD 0, PSA 83.31, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3cccc(C(F)(F)F)c3)ccc2O1
InChIKey: IJDAKAKWNFQESM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.35, ALogP 3.65, HBA 6, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: RXJNGXLPNTZGTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.35, ALogP 3.65, HBA 6, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3cccc(F)c3)ccc2O1
InChIKey: GOFMGVPBCDEHAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 343.34, ALogP 2.77, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3ccc(F)cc3)ccc2O1
InChIKey: BEYJSXSPCJPMOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 343.34, ALogP 2.77, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3cccc(Cl)c3)ccc2O1
InChIKey: HQPPBHVVNFVKJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 359.79, ALogP 3.28, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3nncc3-c3ccc(Cl)cc3)ccc2O1
InChIKey: NCQWCWOXUSKEQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 359.79, ALogP 3.28, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])cc(CC(C)C)cc12
InChIKey: JYGIXLKTYDBWLP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 290.32, ALogP 3.54, HBA 3, HBD 2, PSA 96.23, QED 0.65
Compound (SMILES): Cc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1
InChIKey: KSHIQEBEFHYDQY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 311.3, ALogP 3.83, HBA 4, HBD 3, PSA 108.26, QED 0.5
Compound (SMILES): Cc1ccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)cc1
InChIKey: NFLXUXINUKAFIJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 311.3, ALogP 3.83, HBA 4, HBD 3, PSA 108.26, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1
InChIKey: RZIZMEJHBBGAOY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.32, ALogP 3.48, HBA 5, HBD 4, PSA 137.36, QED 0.41
Compound (SMILES): Nc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1
InChIKey: YOOFANBWLFVWAC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.29, ALogP 3.1, HBA 5, HBD 4, PSA 134.28, QED 0.33
Compound (SMILES): COc1cccc(N(C)c2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1
InChIKey: VETUUOAQKBFUTN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.32, ALogP 3.55, HBA 5, HBD 2, PSA 108.7, QED 0.54
Compound (SMILES): CCCN(c1cccc(OC)c1)c1ccc([N+](=O)[O-])c2[nH]c(C(=O)O)cc12
InChIKey: SBVPWOFNMHXEGG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.38, ALogP 4.33, HBA 5, HBD 2, PSA 108.7, QED 0.47
Compound (SMILES): O=C(O)c1cc2c(-c3ccccc3)ccc([N+](=O)[O-])c2[nH]1
InChIKey: ZEWPEEZXWBUZPQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.25, ALogP 3.44, HBA 3, HBD 2, PSA 96.23, QED 0.57
Compound (SMILES): COc1cccc(-c2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1
InChIKey: PQRVSNBQFHBYGN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.28, ALogP 3.45, HBA 4, HBD 2, PSA 105.46, QED 0.57
Compound (SMILES): O=C(O)c1cc2c(-c3cccc(Cl)c3)ccc([N+](=O)[O-])c2[nH]1
InChIKey: ZELJDHMGDKHLKU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.7, ALogP 4.09, HBA 3, HBD 2, PSA 96.23, QED 0.56
Compound (SMILES): O=C(O)c1cc2c(-c3ccc(Cl)cc3)ccc([N+](=O)[O-])c2[nH]1
InChIKey: IQTXYFPRFGUYOS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.7, ALogP 4.09, HBA 3, HBD 2, PSA 96.23, QED 0.56
Compound (SMILES): N#Cc1cccc(-c2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1
InChIKey: FLRNFWIDBQMJFO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.26, ALogP 3.31, HBA 4, HBD 2, PSA 120.02, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)cc1
InChIKey: HWKCVAUZZLQDKB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.26, ALogP 3.31, HBA 4, HBD 2, PSA 120.02, QED 0.57
Compound (SMILES): Cc1cccc(-c2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1
InChIKey: HIMLLYLUWXSMHJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 296.28, ALogP 3.75, HBA 3, HBD 2, PSA 96.23, QED 0.57
Compound (SMILES): O=C(O)c1cc2c(-c3cccc(C(F)(F)F)c3)ccc([N+](=O)[O-])c2[nH]1
InChIKey: NFLZIPAMVQWBCS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.25, ALogP 4.46, HBA 3, HBD 2, PSA 96.23, QED 0.54
Compound (SMILES): Cc1cnn(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)c1
InChIKey: GPIUKGPEECRBNX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 378.46, ALogP 3.14, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): OCc1cnn(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)c1
InChIKey: WNXJRFBAPGDJPB-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.45, ALogP 2.33, HBA 7, HBD 1, PSA 70.31, QED 0.73
Compound (SMILES): OCCc1cnn(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)c1
InChIKey: QRFRAKBWRNDXNA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.48, ALogP 2.37, HBA 7, HBD 1, PSA 70.31, QED 0.7
Compound (SMILES): CCOc1cnn(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)c1
InChIKey: SUIRPQHNXDKVBP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.48, ALogP 3.23, HBA 7, HBD 0, PSA 59.31, QED 0.65
Compound (SMILES): CCn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: ZWXIGUDEOUIULA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 392.48, ALogP 3.53, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): CCCn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: YTLFZEMWXNXCHP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 406.51, ALogP 3.92, HBA 6, HBD 0, PSA 50.08, QED 0.64
Compound (SMILES): OCCn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: RHSIRKLMZPOXPT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 408.48, ALogP 2.5, HBA 7, HBD 1, PSA 70.31, QED 0.7
Compound (SMILES): CCOCCn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: GODHGFJPVLWMCD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 436.54, ALogP 3.55, HBA 7, HBD 0, PSA 59.31, QED 0.53
Compound (SMILES): CNC(=O)Cn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: KMHPBJQCKOVVBL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 435.51, ALogP 2.26, HBA 7, HBD 1, PSA 79.18, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)s1
InChIKey: DPGSBSKZDLWRDN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.52, ALogP 4.68, HBA 5, HBD 0, PSA 32.26, QED 0.65
Compound (SMILES): Cc1cnc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)s1
InChIKey: AKBVREXEVPVWDD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.51, ALogP 4.08, HBA 6, HBD 0, PSA 45.15, QED 0.67
Compound (SMILES): Cc1csc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)n1
InChIKey: PIIAGRLGKMELJZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.51, ALogP 4.08, HBA 6, HBD 0, PSA 45.15, QED 0.67
Compound (SMILES): Cc1nsc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)n1
InChIKey: JWWDMYMHLLFDCR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using stearoyl-[9,10-3H]-CoA as substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 396.5, ALogP 3.47, HBA 7, HBD 0, PSA 58.04, QED 0.68