lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC1CCC(NC(=O)CCc2ccc3cc(O)ccc3c2)=C(C(=O)O)C1
InChIKey: LNEZFHLVXLOKRG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.47, ALogP 4.53, HBA 3, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): CCCCC1CCC(NC(=O)CCc2ccc3cc(O)ccc3c2)=C(C(=O)O)C1
InChIKey: OKICQHFHIWZRTA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.5, ALogP 4.92, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2ccccc2)CC1
InChIKey: OUDAEQVANHAUTN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 415.49, ALogP 4.9, HBA 3, HBD 3, PSA 86.63, QED 0.53
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(O)CC1
InChIKey: CIQTZWSZWNISGL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 355.39, ALogP 2.48, HBA 4, HBD 4, PSA 106.86, QED 0.66
Compound (SMILES): CCCCCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIKey: LGTUNVZAXPGQEP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 312.42, ALogP 4.03, HBA 5, HBD 0, PSA 52.31, QED 0.64
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(C4CCCCC4)n3c2n1
InChIKey: GGLOHDIXAIIIHN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 310.4, ALogP 3.95, HBA 5, HBD 0, PSA 52.31, QED 0.72
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(CC(C)C)n3c2n1
InChIKey: HPEDPUYXSWYJIV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 284.36, ALogP 3.1, HBA 5, HBD 0, PSA 52.31, QED 0.74
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(Cc4ccccc4)n3c2n1
InChIKey: GMHDAXGTOYEOJB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 318.38, ALogP 3.49, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(CCc4ccccc4)n3c2n1
InChIKey: KPRLWRVEXAZMEW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 332.41, ALogP 3.69, HBA 5, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): CCCc1nc(C)c2c(C(F)F)nc3ccc(OC)nc3n12
InChIKey: KIPWWZHQMRMPFX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 7.33 nM (pChEMBL 8.130000114440918)
Descriptors: MW 306.32, ALogP 3.48, HBA 5, HBD 0, PSA 52.31, QED 0.74
Compound (SMILES): Cc1cc2[nH]c3c(=O)n(Cc4ccccc4F)ncc3c2s1
InChIKey: HHJUAYDYHNIVCY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 313.36, ALogP 3.44, HBA 4, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): CCn1c2cc(C)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: LIQGMPLXWHVXOZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.41, ALogP 3.93, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C(C)C
InChIKey: XEXGEXOUBHBVHQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.44, ALogP 4.49, HBA 5, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): Cc1cc2c(s1)c1c(C)nn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: XBEVCGJOWSPNSJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.41, ALogP 3.75, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cn1c2ccsc2c2ncn(Cc3ccccc3F)c(=O)c21
InChIKey: MRDGOOFOWRUSLV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 3.14, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(-c3ccccc3)c(=O)c1n2C
InChIKey: OBTZYCWWWBJYKF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.37, ALogP 3.25, HBA 5, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): CC(Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CCCC1
InChIKey: IZWYGEMCEQMIQA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 370.41, ALogP 2.18, HBA 6, HBD 3, PSA 117.34, QED 0.72
Compound (SMILES): O=C(CCc1ccn(-c2ccc(O)cn2)n1)N[C@@H]1CCCC[C@@H]1C(=O)O
InChIKey: KDRHNTPIQZSSQH-LSDHHAIUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 358.4, ALogP 1.67, HBA 6, HBD 3, PSA 117.34, QED 0.72
Compound (SMILES): CC(Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CC[C@@H](C)C1
InChIKey: MAQNNXDIBALTGA-PZORYLMUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 384.44, ALogP 2.43, HBA 6, HBD 3, PSA 117.34, QED 0.7
Compound (SMILES): CCCC1CCC(C(=O)O)=C(NC(=O)C(C)Cc2ccn(-c3ccc(O)cn3)n2)C1
InChIKey: JLEWBQQCRJAVQO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.49, ALogP 3.21, HBA 6, HBD 3, PSA 117.34, QED 0.61
Compound (SMILES): CC(Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CCC(c2cccc(F)c2)C1
InChIKey: XZFMVOXGVHVWCF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 464.5, ALogP 3.71, HBA 6, HBD 3, PSA 117.34, QED 0.49
Compound (SMILES): Cc1ccccc1-n1nnnc1CCC(=O)c1ccccc1
InChIKey: KEQOMCGIGZXATE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 292.34, ALogP 2.79, HBA 5, HBD 0, PSA 60.67, QED 0.68
Compound (SMILES): Cc1cccc(-n2nncc2CCC(=O)c2ccccc2)c1
InChIKey: JRDWEGCKDYWZNS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 291.35, ALogP 3.39, HBA 4, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): Cc1ccc(-n2nncc2CCC(=O)c2ccccc2)cc1
InChIKey: XMDLISSYFFSWMI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 291.35, ALogP 3.39, HBA 4, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): O=C(CCc1cnnn1-c1cccc(Cl)c1)c1ccccc1
InChIKey: BPHOFKYNVHFWDS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 311.77, ALogP 3.74, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): O=C(CCc1cnnn1-c1ccc(Cl)cc1)c1ccccc1
InChIKey: FXUCMWPSQYFLRY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 311.77, ALogP 3.74, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): COc1ccccc1-n1nncc1CCC(=O)c1ccccc1
InChIKey: AGQUDCRTNWWCQM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 307.35, ALogP 3.09, HBA 5, HBD 0, PSA 57.01, QED 0.66
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2ccc(F)c(F)c2)ccc1OCCN1CCOCC1
InChIKey: JFDDZUJAURQELQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 442.47, ALogP 3.33, HBA 6, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1
InChIKey: ZEOQUKRCASTCFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 436.51, ALogP 3.06, HBA 7, HBD 1, PSA 77.85, QED 0.58
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCNC(=O)C1
InChIKey: UQTDTHGIIVZRES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 487.48, ALogP 3.17, HBA 6, HBD 2, PSA 88.49, QED 0.53
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCNC(=O)C1
InChIKey: CAFYZCZCHHPSHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 521.93, ALogP 3.82, HBA 6, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccc(N(C)C)nn1
InChIKey: GSJZJSKPVRTPMA-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 441.58, ALogP 4.28, HBA 7, HBD 0, PSA 62.97, QED 0.45
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccc(Cl)c(Cl)c1
InChIKey: PPHJOGOEUDGEOR-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 465.43, ALogP 6.73, HBA 4, HBD 0, PSA 33.95, QED 0.33
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccncc4[nH]3)c3ccccc23)n1
InChIKey: QHQWGJPISLNJMT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 460.5, ALogP 5.54, HBA 8, HBD 3, PSA 113.53, QED 0.3
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(CNC(C)=O)cc3)n2)s1
InChIKey: VEJCMMPVTMQFME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 382.49, ALogP 3.72, HBA 7, HBD 3, PSA 91.83, QED 0.58
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: WIFHQQKDNLBDGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.48, ALogP 3.8, HBA 7, HBD 1, PSA 63.17, QED 0.76
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: KLIUCXHHFFVGMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: Ki = 2605 nM (pChEMBL 5.579999923706055)
Descriptors: MW 382.49, ALogP 3.53, HBA 8, HBD 2, PSA 75.2, QED 0.7
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: KBXAGBWPAVTLBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 396.52, ALogP 3.92, HBA 8, HBD 2, PSA 75.2, QED 0.65
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(F)cc2)cc1
InChIKey: FTPAKCBSUUBRFU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 369.48, ALogP 4.88, HBA 2, HBD 2, PSA 44.37, QED 0.68
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(F)nc2)cc1
InChIKey: UPVXJFQSDLKQRB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 370.47, ALogP 4.28, HBA 3, HBD 2, PSA 57.26, QED 0.57
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccn2)cc1
InChIKey: MMXFWZCBTFHARB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.48, ALogP 4.14, HBA 3, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2)nc1
InChIKey: FWCCJDYYJWWQOS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 352.48, ALogP 4.14, HBA 3, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): COc1ccccc1-c1ccc(NC(=O)NCCCCN2CCCCC2)cn1
InChIKey: HCBWAWNFHVHMOV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 382.51, ALogP 4.14, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: OOBVFAPEUYZCPP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.48, ALogP 6, HBA 4, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1ccccc1
InChIKey: VJOBZFNFYPDFML-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.5, ALogP 6.65, HBA 4, HBD 1, PSA 63.99, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)cc1
InChIKey: GXDVOEBCFUAPIE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.61, ALogP 7.95, HBA 4, HBD 1, PSA 63.99, QED 0.22
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)c(C(C)C)c1
InChIKey: LLVIFFLKXVFNND-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.74, ALogP 10.02, HBA 4, HBD 1, PSA 63.99, QED 0.17
Compound (SMILES): CC(C)=CC(=O)Nc1ccc2c(c1)CCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
InChIKey: RQEOXWSSPSXTMO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.54, ALogP 3.54, HBA 6, HBD 3, PSA 127.07, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(NC(=O)C4CCCC4)cc2CC3)cc1
InChIKey: DYWJQCINNODPCV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 463.56, ALogP 3.76, HBA 6, HBD 3, PSA 127.07, QED 0.53
Compound (SMILES): CC(C)C(=O)Nc1ccc2c(c1)CCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
InChIKey: RWLKOGVBOMMSBN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.53, ALogP 3.23, HBA 6, HBD 3, PSA 127.07, QED 0.56
Compound (SMILES): COC(=O)CC(=O)Nc1ccc2c(c1)CCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
InChIKey: YLSNDJMDGONFPZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 467.51, ALogP 2.13, HBA 8, HBD 3, PSA 153.37, QED 0.37
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3ccc(-c4cccc5cccnc45)cc3Cl)cc2Cl)C1
InChIKey: DHYIXRVYYFQZFY-JIYROHSKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 529.51, ALogP 8.92, HBA 2, HBD 0, PSA 33.2, QED 0.27
Compound (SMILES): COc1cc(-c2cccc3cccnc23)c(Cl)cc1-c1ccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c(Cl)c1
InChIKey: OCRZYZJINLLMRC-DHYKOVJISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 559.54, ALogP 8.93, HBA 3, HBD 0, PSA 42.43, QED 0.25
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3ccc(-c4cccc5cccnc45)c4ccccc34)cc2Cl)C1
InChIKey: GKRVFJTYBYOXNV-BWXVZPLGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 545.13, ALogP 9.42, HBA 2, HBD 0, PSA 33.2, QED 0.23
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c(c1)CCC[C@H]2CN1CCCS1(=O)=O
InChIKey: ZMSYLDMLIKSKQA-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 423.53, ALogP 3.11, HBA 4, HBD 0, PSA 71.52, QED 0.76
Compound (SMILES): O=C1CN=C(NC[C@@H]2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)N1
InChIKey: YZCZIRLLUMPZNG-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 401.46, ALogP 2.15, HBA 5, HBD 2, PSA 87.63, QED 0.82
Compound (SMILES): O=C(NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21)c1ccc[nH]1
InChIKey: URBDMKKVFOMBMB-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.49, ALogP 3.84, HBA 3, HBD 2, PSA 79.03, QED 0.67
Compound (SMILES): O=C(NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21)c1ncc[nH]1
InChIKey: VAEJKIVMXXKIFX-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.47, ALogP 3.23, HBA 4, HBD 2, PSA 91.92, QED 0.67
Compound (SMILES): O=C(NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21)[C@H]1CCCN1
InChIKey: FGLDMQPYGIRXEJ-HRAATJIYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 416.52, ALogP 2.95, HBA 4, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): N#CC1CCC(NC(=O)CCc2ccc3cc(O)ccc3c2)=C(C(=O)O)C1
InChIKey: YAUGLHVHEFRRBY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 364.4, ALogP 3.26, HBA 4, HBD 3, PSA 110.42, QED 0.75
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2ccccc2F)CC1
InChIKey: MTWZGMIQVUHNAR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.48, ALogP 5.04, HBA 3, HBD 3, PSA 86.63, QED 0.51
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2cccc(F)c2)CC1
InChIKey: IHDIOMIHBGYQQY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 433.48, ALogP 5.04, HBA 3, HBD 3, PSA 86.63, QED 0.51
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2ccc(F)cc2)CC1
InChIKey: BPGVBGPOFUHPPZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 433.48, ALogP 5.04, HBA 3, HBD 3, PSA 86.63, QED 0.51
Compound (SMILES): CCCc1nc(C)c2c(C(F)(F)F)nc3ccc(OC)nc3n12
InChIKey: HBJUWVYAVXSGFZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 324.31, ALogP 3.57, HBA 5, HBD 0, PSA 52.31, QED 0.74
Compound (SMILES): CCCc1nc(C)c2c(CC)nc3ccc(OC)nc3n12
InChIKey: BIWXGVWTQPKBEU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 284.36, ALogP 3.11, HBA 5, HBD 0, PSA 52.31, QED 0.74
Compound (SMILES): CCCc1nc(C(=O)OC)c2c(C)nc3ccc(OC)nc3n12
InChIKey: KXEVABNCLBUGEV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 314.35, ALogP 2.33, HBA 7, HBD 0, PSA 78.61, QED 0.69
Compound (SMILES): CCCc1nc(C(=O)OCC)c2c(C)nc3ccc(OC)nc3n12
InChIKey: UPUSSYGKXHDPKM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 328.37, ALogP 2.72, HBA 7, HBD 0, PSA 78.61, QED 0.67
Compound (SMILES): CCCCCn1ncc2c3sc(C)cc3n(C)c2c1=O
InChIKey: KAUIHQFYUNUMJO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.4, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.69
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3)c(=O)c1n2C
InChIKey: FFIAKGNNETUTBS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.39, ALogP 3.31, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3cccc(F)c3)c(=O)c1n2C
InChIKey: SKDZCMVEBFLRIX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(F)cc3)c(=O)c1n2C
InChIKey: LRLYFAGRMWKTPH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3Cl)c(=O)c1n2C
InChIKey: UDPMZPQSGJFGPP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 343.84, ALogP 3.96, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3cccc(Cl)c3)c(=O)c1n2C
InChIKey: PTZPGPGVZDGCPX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 343.84, ALogP 3.96, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): CC(Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CCC(c2cccc(F)c2F)C1
InChIKey: FYPOBEMFXYEHOZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 482.49, ALogP 3.85, HBA 6, HBD 3, PSA 117.34, QED 0.47
Compound (SMILES): CC(Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CC(c2cc(F)cc(F)c2)CC1
InChIKey: CGDIEFVZLOERLL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 482.49, ALogP 3.85, HBA 6, HBD 3, PSA 117.34, QED 0.47
Compound (SMILES): CC(Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)O)CCC(c2cc(F)c(F)c(F)c2)C1
InChIKey: OGDYNLKCZDFQKK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 500.48, ALogP 3.99, HBA 6, HBD 3, PSA 117.34, QED 0.42
Compound (SMILES): COc1cccc(-n2nncc2CCC(=O)c2ccccc2)c1
InChIKey: GFCAZESPFOZLAK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 307.35, ALogP 3.09, HBA 5, HBD 0, PSA 57.01, QED 0.66
Compound (SMILES): COc1ccc(-n2nncc2CCC(=O)c2ccccc2)cc1
InChIKey: PKNUOLJZSQVFKZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 307.35, ALogP 3.09, HBA 5, HBD 0, PSA 57.01, QED 0.66
Compound (SMILES): N#Cc1ccc(-n2nncc2CCC(=O)c2ccccc2)cc1
InChIKey: XGOQTPHXPALABI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 302.34, ALogP 2.95, HBA 5, HBD 0, PSA 71.57, QED 0.68
Compound (SMILES): O=C(CCc1nnnn1-c1cccnc1)c1ccccc1
InChIKey: PTQIMIXGMOKMMG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 279.3, ALogP 1.87, HBA 6, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): O=C(CCc1nnnn1C1CCc2ccccc21)c1ccccc1
InChIKey: DQWUEXLVOWOHIU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 318.38, ALogP 3.02, HBA 5, HBD 0, PSA 60.67, QED 0.68
Compound (SMILES): O=C(CCc1cnnn1C1CCCc2ccccc21)c1ccccc1
InChIKey: KBQBSJYSLFWSEW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 331.42, ALogP 4.02, HBA 4, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2-c2ccnn2C)CC1
InChIKey: MFTXZQJAGOEHOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 515.54, ALogP 3.9, HBA 6, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(F)c3)cc2-c2ccnn2C)CC1
InChIKey: RLNQKFLDMDEXFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.53, ALogP 3.02, HBA 6, HBD 1, PSA 79.7, QED 0.58
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(NC(=O)c3cccc(F)c3)cc2-c2c(Cl)cnn2C)CC1
InChIKey: LLRONEDNDVJZGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 499.97, ALogP 3.67, HBA 6, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(OCCN3CCN(C(C)=O)CC3)c(-c3ccnn3C)c2)c1
InChIKey: CMBGAERCAUPMJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 477.57, ALogP 2.89, HBA 7, HBD 1, PSA 88.93, QED 0.54
Compound (SMILES): Cc1cc(C(F)(F)F)cc(-n2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c2C)n1
InChIKey: SUZTVAUFNKMZOU-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 479.55, ALogP 6.14, HBA 5, HBD 0, PSA 46.84, QED 0.34
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3csc(-c4ccccc4)n3)ccc2c1
InChIKey: QKGFAFCTWJXMJH-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.56, ALogP 6.05, HBA 4, HBD 0, PSA 29.02, QED 0.41
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3csc(-c4ccc(OCC(F)(F)F)nc4)n3)ccc2c1
InChIKey: SZALSWFXFHISRB-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.57, ALogP 6.39, HBA 6, HBD 0, PSA 51.14, QED 0.3
Compound (SMILES): Cc1ccc(-c2ccc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)s2)s1
InChIKey: NCDVDCYFZPSORZ-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 418.63, ALogP 7.03, HBA 4, HBD 0, PSA 16.13, QED 0.35
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)NC(C)(C)C)c3ccccc23)n1
InChIKey: OKKAENUKIYEBBD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 442.52, ALogP 5.45, HBA 6, HBD 3, PSA 101.06, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ncccc2-c2ccnc(NC)n2)c2ccccc12
InChIKey: RETUSTLIJKZUGV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.47, ALogP 4.67, HBA 6, HBD 3, PSA 101.06, QED 0.42
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N)nc4C)n3)cc2)CC1
InChIKey: ZBYYPNTVDDUJTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 409.52, ALogP 2.9, HBA 8, HBD 2, PSA 100.27, QED 0.68
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1
InChIKey: QLNAEPZXTGNWCX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: WEE1
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.55, ALogP 3.36, HBA 8, HBD 2, PSA 86.28, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C)nc4C)n3)cc2)CC1
InChIKey: WMIWANZLOJYLPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: Ki = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 408.53, ALogP 3.63, HBA 7, HBD 1, PSA 74.25, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)s1
InChIKey: ZINARMLOUXQARO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: Ki = 1472 nM (pChEMBL 5.829999923706055)
Descriptors: MW 444.59, ALogP 3.04, HBA 8, HBD 1, PSA 91.32, QED 0.65
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2F)nc1
InChIKey: YOCUJVXRRWEPDN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 370.47, ALogP 4.28, HBA 3, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(F)cc2)nc1
InChIKey: LMGUUVWYFJIKCD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 370.47, ALogP 4.28, HBA 3, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(F)nc2)nc1
InChIKey: DFBQTBNRGSIKHN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 371.46, ALogP 3.67, HBA 4, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccccn2)nc1
InChIKey: SLMFOVKWAUVQPC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 353.47, ALogP 3.53, HBA 4, HBD 2, PSA 70.15, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)cc1-c1nc2c(cnn2Cc2ccccc2)[nH]1
InChIKey: RUTKUCAFHHXWCX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 509.92, ALogP 6.71, HBA 4, HBD 2, PSA 75.6, QED 0.28
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: NSEYQHXUJJGSKW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.53, ALogP 6.68, HBA 4, HBD 0, PSA 55.2, QED 0.24
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: UGEICSSTWXHBRN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.55, ALogP 7.07, HBA 4, HBD 0, PSA 55.2, QED 0.22
Compound (SMILES): CCCN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: JWWJEENUMHZSBN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.58, ALogP 7.46, HBA 4, HBD 0, PSA 55.2, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(NC(=O)c4ccco4)cc2CC3)cc1
InChIKey: HHQWNNJDQBZUHS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 461.5, ALogP 3.48, HBA 7, HBD 3, PSA 140.21, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1
InChIKey: JUIXZPWSSOKEIF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 332.41, ALogP 2.6, HBA 6, HBD 2, PSA 97.97, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1
InChIKey: MTDWGYRUUAGIEQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.45, ALogP 2.69, HBA 6, HBD 2, PSA 97.97, QED 0.75
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1
InChIKey: AUZFWDQAVYWVTD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.53, ALogP 2.79, HBA 7, HBD 2, PSA 87.22, QED 0.6
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1
InChIKey: VOKVJALZAMIMIX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of FLAG-tagged IKK-beta after 30 mins
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.57, ALogP 2.89, HBA 7, HBD 2, PSA 87.22, QED 0.6
Compound (SMILES): Oc1ccccc1C[C@H](c1ccccc1)N1CCNCC1
InChIKey: SBKGLFTUHHUCII-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 282.39, ALogP 2.58, HBA 3, HBD 2, PSA 35.5, QED 0.9
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c(c1)CCC[C@H]2CN1CC(O)C1
InChIKey: FWFLTFAOXVWWON-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 375.46, ALogP 2.75, HBA 4, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): O=C1CN(C[C@@H]2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)CCN1
InChIKey: OOMDJJBNEXZZQO-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 402.49, ALogP 2.51, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cc(F)c2c(c1)CCC[C@H]2CNCCO
InChIKey: JJPCTRXMGQQSCC-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 381.44, ALogP 2.8, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): NC(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)cc(F)c21
InChIKey: ZSLMAWLLDWVINL-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 380.42, ALogP 2.89, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): O=C(CO)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)cc(F)c21
InChIKey: XEXJJOXMIXVJEI-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 395.43, ALogP 2.33, HBA 4, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2cc(F)cc(F)c2)CC1
InChIKey: JLQLVIVXNACQCA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.47, ALogP 5.18, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2cccnc2F)CC1
InChIKey: QQFZIJVFVZPNPI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 434.47, ALogP 4.43, HBA 4, HBD 3, PSA 99.52, QED 0.5
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2ccc(F)nc2)CC1
InChIKey: HASLRSOJAVCZLP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 434.47, ALogP 4.43, HBA 4, HBD 3, PSA 99.52, QED 0.5