lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)NCC(=O)O)c3ccccc32)cc1
InChIKey: RFZWCDJCCQBGPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as PGF2 alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 400.41, ALogP 1.57, HBA 6, HBD 2, PSA 122.54, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc32)cc1
InChIKey: YQBGIYDQROGXLK-XMMPIXPASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 529.57, ALogP 3.66, HBA 6, HBD 3, PSA 138.33, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@H](Cc3cnc[nH]3)C(=O)O)c3ccccc32)cc1
InChIKey: NEIASVUIJSXLSS-LJQANCHMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 480.5, ALogP 1.9, HBA 7, HBD 3, PSA 151.22, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@H](CCC(=O)O)C(=O)O)c3ccccc32)cc1
InChIKey: QUOINBCJRKYLMG-QGZVFWFLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 472.48, ALogP 1.8, HBA 7, HBD 3, PSA 159.84, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N3CCC[C@@H]3C(=O)O)c3ccccc32)cc1
InChIKey: MWESSEWMZVMMIU-LJQANCHMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.48, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.48
Compound (SMILES): O=C(O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: VZOCWMKJXRWWFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 235.15, ALogP 1.4, HBA 5, HBD 1, PSA 110.65, QED 0.48
Compound (SMILES): CCCNCc1cc2ccccc2oc1=O
InChIKey: CJBPGDPRUYWCPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 = 62300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 217.27, ALogP 2.29, HBA 3, HBD 1, PSA 42.24, QED 0.63
Compound (SMILES): CCCCOc1ccc2oc(=O)c(CNCC)cc2c1
InChIKey: AGRYECBQFAKMGK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 275.35, ALogP 3.08, HBA 4, HBD 1, PSA 51.47, QED 0.62
Compound (SMILES): O=c1oc2ccccc2cc1CN1CCCC1
InChIKey: SKXYCXFCFWKPRE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 229.28, ALogP 2.39, HBA 3, HBD 0, PSA 33.45, QED 0.74
Compound (SMILES): O=c1oc2ccc([N+](=O)[O-])cc2cc1CN1CCCC1
InChIKey: ZONOLZRPBGXBSD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.28, ALogP 2.3, HBA 5, HBD 0, PSA 76.59, QED 0.49
Compound (SMILES): O=c1oc2ccc(C(F)(F)F)cc2cc1CN1CCCC1
InChIKey: LUDBNRIKUAJOOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.28, ALogP 3.41, HBA 3, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): O=c1oc2ccc(OC(F)(F)F)cc2cc1CN1CCCC1
InChIKey: QHGHRXSCHJBPNG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.27, ALogP 3.29, HBA 4, HBD 0, PSA 42.68, QED 0.82
Compound (SMILES): Nc1ccc2oc(=O)c(CN3CCCC3)cc2c1
InChIKey: ORDPXOCNLOPGLX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.29, ALogP 1.97, HBA 4, HBD 1, PSA 59.47, QED 0.65
Compound (SMILES): O=c1oc2ccc(O)cc2cc1CN1CCCC1
InChIKey: AXDCCEURLMEBTA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 245.28, ALogP 2.09, HBA 4, HBD 1, PSA 53.68, QED 0.82
Compound (SMILES): COc1ccc2oc(=O)c(CN3CCCC3)cc2c1
InChIKey: CTEJFLVANVVPLM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.3, ALogP 2.4, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): CCCOc1ccc2oc(=O)c(CN3CCCC3)cc2c1
InChIKey: KEGKXLFTSCWKSQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 287.36, ALogP 3.18, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): O=c1oc2ccc(OCc3ccccc3)cc2cc1CN1CCCC1
InChIKey: FXXANWSDYLOLFN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.4, ALogP 3.97, HBA 4, HBD 0, PSA 42.68, QED 0.66
Compound (SMILES): Cc1ccc(O)c(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3ccc(F)c(F)c3)CC2)c1
InChIKey: OHIUQAZROSYCMC-CALCHBBNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 499.49, ALogP 4.78, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2ccccc2n1
InChIKey: ADMREWYBXXZUMI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.46, ALogP 4.51, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cnc2ccccc2c1
InChIKey: CPWNIYYRTPFXMI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 376.46, ALogP 4.51, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2ncccc2c1
InChIKey: BMCFRYPTIUWHHV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 376.46, ALogP 4.51, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2sc(C)nc2c1
InChIKey: OGPWWHGEUOVJDV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 396.51, ALogP 4.88, HBA 5, HBD 0, PSA 51.66, QED 0.62
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: ALXXSSTULXRROK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.49, ALogP 5.86, HBA 4, HBD 0, PSA 51.91, QED 0.41
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(-c2ccccc2)n1
InChIKey: GVSNKGIZAYGOSN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 402.49, ALogP 5.02, HBA 4, HBD 0, PSA 51.66, QED 0.58
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccnc(-c2ccccc2)c1
InChIKey: SWNXCEHTAHZOAO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.49, ALogP 5.02, HBA 4, HBD 0, PSA 51.66, QED 0.58
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(-c2ccccn2)c1
InChIKey: FUJVNLYASSNBHW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.49, ALogP 5.02, HBA 4, HBD 0, PSA 51.66, QED 0.58
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(-c2csc(C)n2)c1
InChIKey: NJMICVQAQQXLQH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.55, ALogP 5.39, HBA 5, HBD 0, PSA 51.66, QED 0.53
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(-n2nccn2)c1
InChIKey: NLNMJGXUXPLIBU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.46, ALogP 3.54, HBA 6, HBD 0, PSA 69.48, QED 0.64
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(-c2ncccn2)c1
InChIKey: HROQOTIYMUULKT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 403.48, ALogP 4.41, HBA 5, HBD 0, PSA 64.55, QED 0.61
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccnc(-c2nccs2)c1
InChIKey: KADANZJOWRDPNQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 409.51, ALogP 4.48, HBA 6, HBD 0, PSA 64.55, QED 0.6
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccnc(-n2cccn2)c1
InChIKey: PWSFCQLTGJJVSI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.46, ALogP 3.54, HBA 6, HBD 0, PSA 69.48, QED 0.64
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1csc(-c2ccccc2)n1
InChIKey: FKCCJYOXOMCDTQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 408.52, ALogP 5.08, HBA 5, HBD 0, PSA 51.66, QED 0.57
Compound (SMILES): COc1ccnc(OC)c1C1CCCC(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: JVILZWKBBUPTPP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.48, ALogP 5.25, HBA 5, HBD 0, PSA 64.8, QED 0.44
Compound (SMILES): COc1ccnc(OC)c1C1CCCC(=O)N1Cc1csc(-c2ccccc2)n1
InChIKey: GEPYVZASDQMGCC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 409.51, ALogP 4.48, HBA 6, HBD 0, PSA 64.55, QED 0.6
Compound (SMILES): COc1ccc2nc(C)oc2c1C1CCCC(=O)N1Cc1cccc(-c2ccccc2)c1
InChIKey: OESUYCBPTZMHEI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 426.52, ALogP 6.07, HBA 4, HBD 0, PSA 55.57, QED 0.39
Compound (SMILES): COc1ccc2nc(C)oc2c1C1CCCC(=O)N1Cc1cccc(-c2csc(C)n2)c1
InChIKey: GANGORLBPWAZNY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 447.56, ALogP 5.83, HBA 6, HBD 0, PSA 68.46, QED 0.38
Compound (SMILES): COc1cccc(OC)c1C1COCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: DBVGSXHWGMFERG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 411.38, ALogP 3.7, HBA 5, HBD 0, PSA 57.23, QED 0.73
Compound (SMILES): COc1cccc(OC)c1C1CNCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: UNSUTPQITOWXAO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 410.39, ALogP 3.28, HBA 5, HBD 1, PSA 60.03, QED 0.79
Compound (SMILES): COc1cccc(OC)c1C1CN(C)CC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: ALGWFSZKLHWWKG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.42, ALogP 3.62, HBA 5, HBD 0, PSA 51.24, QED 0.71
Compound (SMILES): COc1cccc(OC)c1C1CCC(C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: SXUMWRLPVZHYBQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 423.43, ALogP 5.1, HBA 4, HBD 0, PSA 48, QED 0.65
Compound (SMILES): COc1cccc(OC)c1C1CC(C)CC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: WIJOFKNWMVOSOA-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 423.43, ALogP 5.1, HBA 4, HBD 0, PSA 48, QED 0.65
Compound (SMILES): COc1cccc(OC)c1C1CCC(C)(C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: CPXXHAFCEIBWKR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 437.46, ALogP 5.49, HBA 4, HBD 0, PSA 48, QED 0.6
Compound (SMILES): COc1cccc(OC)c1C1CC(C)(C)CC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: CXEPISQGTDMNRF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 437.46, ALogP 5.49, HBA 4, HBD 0, PSA 48, QED 0.6
Compound (SMILES): COc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: GFIGTNGISUKHQE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 409.4, ALogP 4.71, HBA 4, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: GFIGTNGISUKHQE-BBRMVZONSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.4, ALogP 4.71, HBA 4, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1cccc(OC)c1[C@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: GFIGTNGISUKHQE-XJKSGUPXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 409.4, ALogP 4.71, HBA 4, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1cccc(OC)c1C1CC(C)(C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: VPGPPMRVNAKTHY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.43, ALogP 5.1, HBA 4, HBD 0, PSA 48, QED 0.65
Compound (SMILES): COc1cccc(OC)c1C1COC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: PRPRCLHZDNHNJP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2649 nM (pChEMBL 5.579999923706055)
Descriptors: MW 397.35, ALogP 4.3, HBA 5, HBD 0, PSA 57.23, QED 0.73
Compound (SMILES): COc1cccc(OC)c1C1c2ccccc2C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: UPPDTCHAOARTBX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.42, ALogP 5.35, HBA 4, HBD 0, PSA 48, QED 0.52
Compound (SMILES): COc1cccc(OC)c1C1C2CC2C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: VCMQBVOUDONKQG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 407.39, ALogP 4.32, HBA 4, HBD 0, PSA 48, QED 0.72
Compound (SMILES): COc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: PEAXRVOYMYUBCP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.49, ALogP 5.71, HBA 4, HBD 0, PSA 51.91, QED 0.42
Compound (SMILES): COc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc2sc(C)nc2c1
InChIKey: PGAMEEPCGOUJEZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 396.51, ALogP 4.73, HBA 5, HBD 0, PSA 51.66, QED 0.63
Compound (SMILES): COc1cccc(OC)c1C1SCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: PJFKYDHJQFKZOC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 413.42, ALogP 4.38, HBA 5, HBD 0, PSA 48, QED 0.7
Compound (SMILES): COc1cccc(OC)c1C1CCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: JXOZVFVJLIGZMP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 395.38, ALogP 4.47, HBA 4, HBD 0, PSA 48, QED 0.72
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: XYEYHPJZKJCLOW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 409.4, ALogP 4.86, HBA 4, HBD 0, PSA 48, QED 0.68
Compound (SMILES): COc1cccc(OC)c1C1CCCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: DEODPADYZFXAGB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 423.43, ALogP 5.25, HBA 4, HBD 0, PSA 48, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIKey: KGAWITYILIMCOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 361.34, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIKey: WGHAJZIWWFYOCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 8352 nM (pChEMBL 5.079999923706055)
Descriptors: MW 347.31, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIKey: CETDDZKQFNMZCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 347.31, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccccc1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIKey: QGHWCGZQVFOHTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.31, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
InChIKey: LDZYNAKARVCQBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 347.31, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: NGYUNTRTFWIHLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 375.36, ALogP 1.08, HBA 6, HBD 1, PSA 140.68, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1
InChIKey: VCFBPAOSTLMYIV-SANMLTNESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of human platelet PDE5
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 687.54, ALogP 6.32, HBA 8, HBD 1, PSA 127.1, QED 0.11
Compound (SMILES): C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIKey: OJTJLEFGCNYTBQ-RBDMOPTHSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07071
Assay: Inhibition of GKRP-GK interaction in rat primary hepatocytes assessed as translocation of GK from nucleus to cytoplasm preincubated for 20 mins followed by glucose addition measured after 40 mins by fluorescence assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 533.64, ALogP 3.12, HBA 7, HBD 1, PSA 73.32, QED 0.62
Compound (SMILES): C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: OJTJLEFGCNYTBQ-BJQRHOHNSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.64, ALogP 3.12, HBA 7, HBD 1, PSA 73.32, QED 0.62
Compound (SMILES): CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCC(F)(F)CC2)cc1)C(F)(F)F
InChIKey: DHWILEOQAVRHSB-ZQRQZVKFSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 553.62, ALogP 4.13, HBA 6, HBD 1, PSA 64.09, QED 0.55
Compound (SMILES): CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CCS(=O)(=O)CC2)cc1)C(F)(F)F
InChIKey: IAEOBDLQHSKOCI-ZQRQZVKFSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 567.68, ALogP 2.13, HBA 8, HBD 1, PSA 98.23, QED 0.57
Compound (SMILES): CC1CS(=O)(=O)CCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: KBCPDVCXFUERND-DHHCDUQHSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 581.7, ALogP 2.52, HBA 8, HBD 1, PSA 98.23, QED 0.56
Compound (SMILES): CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CC3(COC3)C2)cc1)C(F)(F)F
InChIKey: HLKDUJBSZHOVJV-ZQRQZVKFSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 531.62, ALogP 2.73, HBA 7, HBD 1, PSA 73.32, QED 0.62
Compound (SMILES): CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2C3CCC2COC3)cc1)C(F)(F)F
InChIKey: ZZNLIFRVTDBYJU-FENBHTNASA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.65, ALogP 3.26, HBA 7, HBD 1, PSA 73.32, QED 0.6
Compound (SMILES): CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@H]3COC[C@H]2[C@H](O)C3)cc1)C(F)(F)F
InChIKey: YCEQAJBFIXGCSK-OCAHFIFXSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 561.65, ALogP 2.23, HBA 8, HBD 2, PSA 93.55, QED 0.56
Compound (SMILES): CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@H]3COC[C@H]2[C@@H](O)C3)cc1)C(F)(F)F
InChIKey: YCEQAJBFIXGCSK-AONLJTIMSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 561.65, ALogP 2.23, HBA 8, HBD 2, PSA 93.55, QED 0.56
Compound (SMILES): C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@H]3COC[C@@H]2[C@H](O)C3)cc1)C(F)(F)F
InChIKey: YCEQAJBFIXGCSK-XARADAHVSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 561.65, ALogP 2.23, HBA 8, HBD 2, PSA 93.55, QED 0.56
Compound (SMILES): C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@H]3COC[C@@H]2[C@H](O)C3)cc1)C(F)(F)F
InChIKey: YCEQAJBFIXGCSK-GJTYKATRSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 561.65, ALogP 2.23, HBA 8, HBD 2, PSA 93.55, QED 0.56
Compound (SMILES): C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@@H]3COC[C@H]2[C@@H](O)C3)cc1)C(F)(F)F
InChIKey: YCEQAJBFIXGCSK-DXGJXXFVSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 561.65, ALogP 2.23, HBA 8, HBD 2, PSA 93.55, QED 0.56
Compound (SMILES): C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2[C@@H]3COC[C@H]2[C@@H](O)C3)cc1)C(F)(F)F
InChIKey: YCEQAJBFIXGCSK-FLQYYVGBSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 561.65, ALogP 2.23, HBA 8, HBD 2, PSA 93.55, QED 0.56
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIKey: FTXKDYBMOPKENQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.45, ALogP 3.57, HBA 5, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIKey: SSQMPLPIAHOOEP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 468.42, ALogP 3.51, HBA 4, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)s1
InChIKey: CYOFDQICTPXXMP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 489.46, ALogP 3.15, HBA 6, HBD 2, PSA 86.87, QED 0.64
Compound (SMILES): Nc1csc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)c1
InChIKey: UMSBASLVZLSLGY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 489.46, ALogP 3.15, HBA 6, HBD 2, PSA 86.87, QED 0.64
Compound (SMILES): Nc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIKey: VEHSZTVWBQTWGH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 483.43, ALogP 3.09, HBA 5, HBD 2, PSA 86.87, QED 0.52
Compound (SMILES): Nc1cccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)c1
InChIKey: KHFPGYHKYPIFII-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 483.43, ALogP 3.09, HBA 5, HBD 2, PSA 86.87, QED 0.52
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1
InChIKey: OXAMCUVKMNJUGK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 483.43, ALogP 3.09, HBA 5, HBD 2, PSA 86.87, QED 0.52
Compound (SMILES): Nc1cc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)ccn1
InChIKey: OFEWXWHAIKULLH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 484.42, ALogP 2.49, HBA 6, HBD 2, PSA 99.76, QED 0.65
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cn1
InChIKey: KSFOBWMWXKUTRU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 484.42, ALogP 2.49, HBA 6, HBD 2, PSA 99.76, QED 0.65
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(F)c4)n3)cc2nn1C
InChIKey: ZZOSNJKKAQFXHV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.41, ALogP 4.32, HBA 6, HBD 1, PSA 58.87, QED 0.59
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(Br)c4)n3)cc2nn1C
InChIKey: YKUAGRKABCIADY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 423.32, ALogP 4.95, HBA 6, HBD 1, PSA 58.87, QED 0.5
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(Cl)c4)n3)cc2nn1C
InChIKey: IRVVZUMYOPGENV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 378.87, ALogP 4.84, HBA 6, HBD 1, PSA 58.87, QED 0.55
Compound (SMILES): COc1cccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)c1
InChIKey: SNXQWFNOQWGART-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 374.45, ALogP 4.19, HBA 7, HBD 1, PSA 68.1, QED 0.56
Compound (SMILES): Cc1cccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)c1
InChIKey: NMYRSMPXUDBLQZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 358.45, ALogP 4.49, HBA 6, HBD 1, PSA 58.87, QED 0.58
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)c1
InChIKey: VQQRGHOPEJXFCR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 372.48, ALogP 4.8, HBA 6, HBD 1, PSA 58.87, QED 0.56
Compound (SMILES): CSc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1
InChIKey: DISLDMQHUYBNGL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 390.52, ALogP 4.91, HBA 7, HBD 1, PSA 58.87, QED 0.49
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(OC(F)(F)F)cc4)n3)cc2nn1C
InChIKey: ODPHGTPEDUIRRB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 428.42, ALogP 5.08, HBA 7, HBD 1, PSA 68.1, QED 0.48
Compound (SMILES): CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2cccc(F)c2)n1
InChIKey: SMJHQKWSZLGTFB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.39, ALogP 4.01, HBA 6, HBD 1, PSA 58.87, QED 0.6
Compound (SMILES): CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2cccc(Cl)c2)n1
InChIKey: IOTXFNLXIBJALS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 364.84, ALogP 4.53, HBA 6, HBD 1, PSA 58.87, QED 0.58
Compound (SMILES): COc1cccc(Nc2nccc(N(C)c3ccc4cn(C)nc4c3)n2)c1
InChIKey: AFUBCLLWIWQXNA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 360.42, ALogP 3.88, HBA 7, HBD 1, PSA 68.1, QED 0.58
Compound (SMILES): CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIKey: TVLKSGDRIZGJII-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 414.39, ALogP 4.77, HBA 7, HBD 1, PSA 68.1, QED 0.51
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(N(C)c3ccc4cn(C)nc4c3)n2)c1
InChIKey: UMSWUMVMJPEGIQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha tyrosine kinase (unknown origin) after 30 mins by HTRF method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 358.45, ALogP 4.49, HBA 6, HBD 1, PSA 58.87, QED 0.58
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cnnn3)ccc2O1
InChIKey: ONKGJWWUPAVTGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 250.24, ALogP 0.36, HBA 7, HBD 0, PSA 86.97, QED 0.68
Compound (SMILES): Cc1nnnn1-c1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: NIWMAOJUCNCATB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 264.27, ALogP 0.66, HBA 7, HBD 0, PSA 86.97, QED 0.7
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccccc3)ccc2O1
InChIKey: JTEXTXISPSGJGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 326.34, ALogP 2.02, HBA 7, HBD 0, PSA 86.97, QED 0.67
Compound (SMILES): Cc1ccc(-n2nnnc2-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: GVYPZNRMXFBYJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 340.36, ALogP 2.33, HBA 7, HBD 0, PSA 86.97, QED 0.67
Compound (SMILES): Cc1cccc(-n2nnnc2-c2ccc3c(c2)C=CS(=O)(=O)O3)c1
InChIKey: WGNXLAALLKSXRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 340.36, ALogP 2.33, HBA 7, HBD 0, PSA 86.97, QED 0.67
Compound (SMILES): COc1ccc(-n2nnnc2-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIKey: RFXJWUVNMUCXBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 356.36, ALogP 2.03, HBA 8, HBD 0, PSA 96.2, QED 0.66
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: SRBAUVSQNXCPKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 394.33, ALogP 3.04, HBA 7, HBD 0, PSA 86.97, QED 0.62
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3nnnn3-c3cccc(Br)c3)ccc2O1
InChIKey: KEPVBTQKDLFTMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 405.23, ALogP 2.78, HBA 7, HBD 0, PSA 86.97, QED 0.61