lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(-c2ccccc2)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: CSSKMDOTUWJHLE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 9835 nM (pChEMBL 5.010000228881836)
Descriptors: MW 404.46, ALogP 4.96, HBA 8, HBD 2, PSA 105.87, QED 0.35
Compound (SMILES): CC[C@@H](CO)Nc1nc(Cc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: WUTFIZGMCPBYJH-IBGZPJMESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.53, ALogP 4.24, HBA 7, HBD 2, PSA 88.75, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(O)c2ccccc12
InChIKey: AUIRNGLMBHIITH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of human recombinant cathepsin B endopeptidase activity using Z-Arg-Arg-AMC substrate assessed as inhibition constant for enzyme-substrate-inhibitor complex
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 189.17, ALogP 2.45, HBA 3, HBD 1, PSA 63.37, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCOCC2)c2ccccc12
InChIKey: YROTXNWABXVBPT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Noncompetitive inhibition of human recombinant cathepsin B exopeptidase activity using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH substrate
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 258.28, ALogP 2.58, HBA 4, HBD 0, PSA 55.61, QED 0.61
Compound (SMILES): Nc1c(Br)cc([N+](=O)[O-])c2ccccc12
InChIKey: LLEDLJCUWYEYLA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Uncompetitive inhibition of human recombinant cathepsin B endopeptidase activity using Z-Arg-Arg-AMC substrate assessed as inhibition constant for enzyme-substrate-inhibitor complex
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 267.08, ALogP 3.09, HBA 3, HBD 1, PSA 69.16, QED 0.49
Compound (SMILES): CC1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIKey: ABDSNJJYMMKJBF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Noncompetitive inhibition of human recombinant cathepsin B exopeptidase activity using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH substrate
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 271.32, ALogP 3.38, HBA 4, HBD 0, PSA 59.27, QED 0.62
Compound (SMILES): CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIKey: FCIJJVAVCXHLFS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Noncompetitive inhibition of human recombinant cathepsin B exopeptidase activity using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH substrate
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 329.36, ALogP 2.92, HBA 6, HBD 0, PSA 85.57, QED 0.49
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])c3cccnc23)C1
InChIKey: WHUSFDUWBRFKFE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of human recombinant cathepsin B exopeptidase activity using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH substrate assessed as inhibition constant for enzyme-substrate-inhibitor complex
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 356.43, ALogP 3.23, HBA 5, HBD 0, PSA 79.58, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(NCc2ccccn2)c2ncccc12
InChIKey: CPMKGDVJIHTVSR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Noncompetitive inhibition of human recombinant cathepsin B exopeptidase activity using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH substrate
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 280.29, ALogP 3.15, HBA 5, HBD 1, PSA 80.95, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cc(CN2CCN(Cc3ccncc3)CC2)c(O)c2ncccc12
InChIKey: CWTZHTJQUAOVQY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of human recombinant cathepsin B endopeptidase activity using Z-Arg-Arg-AMC substrate assessed as inhibition constant for enzyme-substrate-inhibitor complex
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 379.42, ALogP 2.56, HBA 7, HBD 1, PSA 95.63, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(CNCc2ccccc2)c(O)c2ncccc12
InChIKey: AEQBXEJCRVPCBH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of human recombinant cathepsin B endopeptidase activity using Z-Arg-Arg-AMC substrate assessed as inhibition constant for enzyme-substrate-inhibitor complex
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 309.32, ALogP 3.14, HBA 5, HBD 2, PSA 88.29, QED 0.56
Compound (SMILES): CCNCc1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: GAQFQXHAYUYRRH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of human recombinant cathepsin B endopeptidase activity using Z-Arg-Arg-AMC substrate assessed as inhibition constant for enzyme-substrate-inhibitor complex
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 247.25, ALogP 1.96, HBA 5, HBD 2, PSA 88.29, QED 0.64
Compound (SMILES): N#CCN(Cc1ccccc1)Cc1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: CJFJGNGFFLNDIH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of human recombinant cathepsin B exopeptidase activity using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH substrate assessed as inhibition constant for enzyme-substrate-inhibitor complex
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.36, ALogP 3.37, HBA 6, HBD 1, PSA 103.29, QED 0.42
Compound (SMILES): CN(CC#N)Cc1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: DYZSFVHDXAZQPT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of human recombinant cathepsin B endopeptidase activity using Z-Arg-Arg-AMC substrate assessed as inhibition constant for enzyme-substrate-inhibitor complex
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 272.26, ALogP 1.8, HBA 6, HBD 1, PSA 103.29, QED 0.52
Compound (SMILES): N#CCNCc1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: WCKCUTSAAUXUOC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Uncompetitive inhibition of human recombinant cathepsin B endopeptidase activity using Z-Arg-Arg-AMC substrate assessed as inhibition constant for enzyme-substrate-inhibitor complex
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.24, ALogP 1.46, HBA 6, HBD 2, PSA 112.08, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(Cc2cc([N+](=O)[O-])c3cccnc3c2O)CC1
InChIKey: HUZBXAOTEYMNKX-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of human recombinant cathepsin B endopeptidase activity using Z-Arg-Arg-AMC substrate assessed as inhibition constant for enzyme-substrate-inhibitor complex
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 360.37, ALogP 2.12, HBA 7, HBD 1, PSA 109.04, QED 0.66
Compound (SMILES): CCOC(=O)[C@@H]1CCCC[C@@H]1NCc1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: ZNTKJJURHLGSLU-HIFRSBDPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of human recombinant cathepsin B endopeptidase activity using Z-Arg-Arg-AMC substrate assessed as inhibition constant for enzyme-substrate-inhibitor complex
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 373.41, ALogP 3.06, HBA 7, HBD 2, PSA 114.59, QED 0.45
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: MFUWMPKHVOQTMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cell membranes after 30 mins
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 449.55, ALogP 4.03, HBA 6, HBD 1, PSA 58.18, QED 0.47
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: MFUWMPKHVOQTMZ-QHCPKHFHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.55, ALogP 4.03, HBA 6, HBD 1, PSA 58.18, QED 0.47
Compound (SMILES): COc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: HIASEHRDTBGCHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from recombinant human D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(Cc3ccc(=O)[nH]n3)c1)CCC2
InChIKey: JXFGOPVZKOCANI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 449.46, ALogP 3.07, HBA 6, HBD 4, PSA 141.61, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccccc3)c1)CCC2
InChIKey: VTZSDGCIQLBLLR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.52, ALogP 5.18, HBA 4, HBD 3, PSA 95.86, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccc(F)cc3)c1)CCC2
InChIKey: XGBAZMQYQFUGHW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 463.51, ALogP 5.32, HBA 4, HBD 3, PSA 95.86, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(C(O)Cc3ccccc3)c1)CCC2
InChIKey: SPCLPPSTVZSVRK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 461.51, ALogP 4.67, HBA 5, HBD 4, PSA 116.09, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(C(=O)Cc3ccccc3)c1)CCC2
InChIKey: HLZPAJAUXYGNEU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 459.5, ALogP 4.82, HBA 5, HBD 3, PSA 112.93, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCCc3ccccc3)c1)CCC2
InChIKey: IDVCKMBFGVTXCU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 459.54, ALogP 5.57, HBA 4, HBD 3, PSA 95.86, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccc(F)cc3F)c1)CCC2
InChIKey: NDQVMFFAGUMNGI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 481.5, ALogP 5.46, HBA 4, HBD 3, PSA 95.86, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccc(F)c(F)c3)c1)CCC2
InChIKey: WTEXNXXPHWVVDS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 481.5, ALogP 5.46, HBA 4, HBD 3, PSA 95.86, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccccc3Cl)c1)CCC2
InChIKey: INJFUZZLERLMQZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.96, ALogP 5.83, HBA 4, HBD 3, PSA 95.86, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3cccc(Cl)c3)c1)CCC2
InChIKey: MLMFTGYMTZJDLY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 479.96, ALogP 5.83, HBA 4, HBD 3, PSA 95.86, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccc(Cl)cc3)c1)CCC2
InChIKey: PWPYRNOJAKRZPE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 479.96, ALogP 5.83, HBA 4, HBD 3, PSA 95.86, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccccc3O)c1)CCC2
InChIKey: BITJEJPTAJQZLS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.51, ALogP 4.89, HBA 5, HBD 4, PSA 116.09, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3cccc(O)c3)c1)CCC2
InChIKey: NYKQTFRSTRUJKK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 461.51, ALogP 4.89, HBA 5, HBD 4, PSA 116.09, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccc(O)cc3)c1)CCC2
InChIKey: WKLHZIAKMGWJJS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 461.51, ALogP 4.89, HBA 5, HBD 4, PSA 116.09, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)cc1)CCC2
InChIKey: XJGVPFRPASLQIF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 341.36, ALogP 3.39, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): CCc1cc(Oc2c(C)cc(NC(=O)CC(=O)O)c3c2CCC3)ccc1O
InChIKey: XSRIPYSSPXVKKY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 369.42, ALogP 3.96, HBA 4, HBD 3, PSA 95.86, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CC(C)C)c1)CCC2
InChIKey: UFQMASPMPRTXNO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.47, ALogP 4.59, HBA 4, HBD 3, PSA 95.86, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCC(C)C)c1)CCC2
InChIKey: NPKNCAXKMZYAIJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 411.5, ALogP 4.98, HBA 4, HBD 3, PSA 95.86, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCC3CCCCC3)c1)CCC2
InChIKey: JKQNTBZKAUPEAD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 451.56, ALogP 5.91, HBA 4, HBD 3, PSA 95.86, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(Cc3ccc(F)cc3)c1)CCC2
InChIKey: HLWZUMKZJVQGDE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-T3 from human TRbeta expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 449.48, ALogP 5.12, HBA 4, HBD 3, PSA 95.86, QED 0.44
Compound (SMILES): Clc1ccc([C@@H]2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: CMPJCHPQDIBNCS-NRFANRHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 60 mins by Ellman's method
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 356.86, ALogP 6.09, HBA 2, HBD 1, PSA 24.39, QED 0.43
Compound (SMILES): Cc1ccc([C@@H]2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: PGHPUXDOJHJKLB-QFIPXVFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 60 mins by Ellman's method
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 336.44, ALogP 5.74, HBA 2, HBD 1, PSA 24.39, QED 0.46
Compound (SMILES): c1ccc([C@@H]2CC(c3c4ccccc4cc4ccccc34)=NN2)cc1
InChIKey: QJWINFIMUCWAJE-NRFANRHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 60 mins by Ellman's method
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.41, ALogP 5.43, HBA 2, HBD 1, PSA 24.39, QED 0.49
Compound (SMILES): Oc1ccccc1[C@@H]1CC(c2c3ccccc3cc3ccccc23)=NN1
InChIKey: JXDBUOPWCXRJKN-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate after 60 mins by Ellman's method
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 338.41, ALogP 5.14, HBA 3, HBD 2, PSA 44.62, QED 0.5
Compound (SMILES): NC(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-SECBINFHSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Binding affinity to C-terminally His-tagged SIRT1 catalytic domain (241 to 516 amino acid residues plus EGHHHHHH) (unknown origin) expressed in baculovirus-infected fall armyworm sf9 cells by fluorescence assay in presence of NAD+
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC
InChIKey: BQICBFKSXAVIBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin)
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccc(O)cc2)nc1NC1CCCC1
InChIKey: DNCNJWIUXIHLNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 466.59, ALogP 2.93, HBA 7, HBD 4, PSA 119.48, QED 0.38
Compound (SMILES): COc1cc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)ccc1O
InChIKey: UGXYPTNALYTIOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 496.61, ALogP 2.94, HBA 8, HBD 4, PSA 128.71, QED 0.33
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2ccccc2)nc1NC1CCCC1
InChIKey: TVHFYPFTYMRBNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 436.56, ALogP 3.19, HBA 6, HBD 3, PSA 99.25, QED 0.49
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2ccc(Cl)cc2)nc1NC1CCCC1
InChIKey: MLEXRNRXGXYYQP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 471.01, ALogP 3.84, HBA 6, HBD 3, PSA 99.25, QED 0.46
Compound (SMILES): COc1ccc(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1
InChIKey: FHHGPYDHIOLIDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): Cc1ccc(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1
InChIKey: NVEATVVIBHNSQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.59, ALogP 3.49, HBA 6, HBD 3, PSA 99.25, QED 0.48
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cccc(Cl)c2)nc1NC1CCCC1
InChIKey: WGZZZCGKYBIFGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 471.01, ALogP 3.84, HBA 6, HBD 3, PSA 99.25, QED 0.46
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1NC1CCCC1
InChIKey: DEYBMEPLHDHHTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 504.56, ALogP 4.2, HBA 6, HBD 3, PSA 99.25, QED 0.42
Compound (SMILES): Cc1cccc(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)c1
InChIKey: WUHHPEQZPAPPGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.59, ALogP 3.49, HBA 6, HBD 3, PSA 99.25, QED 0.48
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2ccccc2Cl)nc1NC1CCCC1
InChIKey: QOAQKAHJXSLGLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.01, ALogP 3.84, HBA 6, HBD 3, PSA 99.25, QED 0.46
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin)
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): CCOc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: OYYUWEXGDDEJJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 480.61, ALogP 3.58, HBA 7, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin)
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: XYASHXPUZJDWIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin)
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccncc2)nc1Nc1ccccc1
InChIKey: NQUUECCQULOGJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 459.55, ALogP 3.01, HBA 7, HBD 3, PSA 112.14, QED 0.38
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCCc2cccnc2)nc1Nc1ccccc1
InChIKey: UKLIHEWNGMQBIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 459.55, ALogP 3.01, HBA 7, HBD 3, PSA 112.14, QED 0.38
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccccn2)nc1Nc1ccccc1
InChIKey: ZEXIHRLTNITJNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 459.55, ALogP 3.01, HBA 7, HBD 3, PSA 112.14, QED 0.38
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccncc2)nc1NC1CCCC1
InChIKey: GAAYKHMHVHFOKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 451.58, ALogP 2.62, HBA 7, HBD 3, PSA 112.14, QED 0.45
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccccc2)nc1NC1CCCC1
InChIKey: ZAQVCGJVIIIUCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 450.59, ALogP 3.23, HBA 6, HBD 3, PSA 99.25, QED 0.45
Compound (SMILES): C[C@@H](CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1)c1ccccc1
InChIKey: DLJYKABYNDXZOI-IBGZPJMESA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.61, ALogP 3.79, HBA 6, HBD 3, PSA 99.25, QED 0.44
Compound (SMILES): C[C@H](CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1)c1ccccc1
InChIKey: DLJYKABYNDXZOI-LJQANCHMSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.61, ALogP 3.79, HBA 6, HBD 3, PSA 99.25, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NC2Cc3ccccc3C2)nc1NC1CCCC1
InChIKey: XQADCPZKSGNZMK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 462.6, ALogP 3.15, HBA 6, HBD 3, PSA 99.25, QED 0.5
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccccc2F)nc1NC1CCCC1
InChIKey: KCWJVSFFMUAOGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.58, ALogP 3.37, HBA 6, HBD 3, PSA 99.25, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccccc2Cl)nc1NC1CCCC1
InChIKey: YOBQCCPFQVDWBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 485.03, ALogP 3.88, HBA 6, HBD 3, PSA 99.25, QED 0.42
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCCc2c(Cl)cccc2Cl)nc1NC1CCCC1
InChIKey: MZAPQKQYFWUBLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 519.48, ALogP 4.53, HBA 6, HBD 3, PSA 99.25, QED 0.38
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccc(Cl)cc2Cl)nc1NC1CCCC1
InChIKey: OWWKWSJXMJLSKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 519.48, ALogP 4.53, HBA 6, HBD 3, PSA 99.25, QED 0.38
Compound (SMILES): COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1
InChIKey: HSWNDMFPVUZZDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.61, ALogP 3.24, HBA 7, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): COc1cccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)c1
InChIKey: LZLZOXCONLAMBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) in presence of 60 uM ATP by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 480.61, ALogP 3.24, HBA 7, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1cccn1-c1cc(F)c(O)c(F)c1
InChIKey: ZAMULBAWXVLBSC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat kidney ALR1 using D,L-glyceraldehyde as substrate by spectrophotometry
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 375.37, ALogP 5.36, HBA 3, HBD 1, PSA 42.23, QED 0.49
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1ccn(-c2cc(F)c(O)c(F)c2)c1
InChIKey: XXMNFZCEHJUMAD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat kidney ALR1 using D,L-glyceraldehyde as substrate by spectrophotometry
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 375.37, ALogP 5.36, HBA 3, HBD 1, PSA 42.23, QED 0.49
Compound (SMILES): O=C(c1ccc(Br)cc1F)c1cccn1-c1cc(F)c(O)c(F)c1
InChIKey: JDOHUKWVYXYFDH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat kidney ALR1 using D,L-glyceraldehyde as substrate by spectrophotometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 396.16, ALogP 4.59, HBA 3, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): O=C(c1ccn(-c2cc(F)c(O)c(F)c2)c1)c1ccc(Br)cc1F
InChIKey: HUUMNYIWWAQWQR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat kidney ALR1 using D,L-glyceraldehyde as substrate by spectrophotometry
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 396.16, ALogP 4.59, HBA 3, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)c1cccn1-c1cc(F)c(O)c(F)c1
InChIKey: LSSWVCFNEKSMHX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat kidney ALR1 using D,L-glyceraldehyde as substrate by spectrophotometry
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 383.27, ALogP 4.59, HBA 4, HBD 1, PSA 51.46, QED 0.53
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)c1ccn(-c2cc(F)c(O)c(F)c2)c1
InChIKey: FJCMMMKGICLZLZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat kidney ALR1 using D,L-glyceraldehyde as substrate by spectrophotometry
Measurement: IC50 = 13140 nM (pChEMBL 4.880000114440918)
Descriptors: MW 383.27, ALogP 4.59, HBA 4, HBD 1, PSA 51.46, QED 0.53
Compound (SMILES): O=C(c1cccn1-c1cc(F)c(O)c(F)c1)C(F)(F)F
InChIKey: XGDQRZFASZINEV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat kidney ALR1 using D,L-glyceraldehyde as substrate by spectrophotometry
Measurement: IC50 = 18870 nM (pChEMBL 4.71999979019165)
Descriptors: MW 291.18, ALogP 3.21, HBA 3, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCNC(C)=O)c(NC2CCCC2)n1
InChIKey: ORYKMIWQJHCMKB-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of P-selectin aggregation in platelet surface (unknown origin)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 426.52, ALogP 2.32, HBA 7, HBD 4, PSA 117.27, QED 0.43
Compound (SMILES): CN1CCC(C(=O)OCCc2ccc3c(c2)CCO3)=C(c2ccccc2)C1
InChIKey: IZEXJMUYOSKSDZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 363.46, ALogP 3.5, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CN1CC=C(c2ccccc2C(=O)OCCc2ccc3c(c2)CCO3)CC1
InChIKey: KYJWLDYGKDKBFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 363.46, ALogP 3.74, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COc1ccc(CCOC(=O)C2=C(c3ccccc3)CCN(C)C2)cc1OC
InChIKey: GYBGSRCFWGEOKR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Orthosteric antagonist activity at M5 muscarinic receptor in rat striatal slices assessed as inhibition of 100 uM oxotremorine-evoked [3H]DA release
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 381.47, ALogP 3.58, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): CN1CCC(c2ccccc2)=C(C(=O)OCCc2cccc3ccccc23)C1
InChIKey: KPAAMRKQCRIZJP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 371.48, ALogP 4.71, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COC(COC(=O)C1=C(c2ccccc2)CCN(C)C1)c1ccccc1
InChIKey: AEJZEJNDBGAPHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 351.45, ALogP 3.71, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): COc1ccc(OCCOC(=O)C2=C(c3ccccc3)CCN(C)C2)cc1
InChIKey: SOLHOYKFENYKEB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 367.45, ALogP 3.41, HBA 5, HBD 0, PSA 48, QED 0.55
Compound (SMILES): CCN1CCC(c2ccc(F)cc2)=C(C(=O)OCCc2ccc3c(c2)CCO3)C1
InChIKey: ZQVGRZYKVFLJPD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 395.47, ALogP 4.03, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): CN1CCC(c2cccc(F)c2)=C(C(=O)OCCc2ccc3c(c2)CCO3)C1
InChIKey: GKVMFTGIVUFSRP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 381.45, ALogP 3.64, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): CN1CCC(c2ccccc2F)=C(C(=O)OCCc2ccc3c(c2)CCO3)C1
InChIKey: MWFQIDNMZVEVKH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 381.45, ALogP 3.64, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): COc1cccc(C2=C(C(=O)OCCc3ccc4c(c3)CCO4)CN(C)CC2)c1
InChIKey: CQHOVZVRAXTOOB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 393.48, ALogP 3.51, HBA 5, HBD 0, PSA 48, QED 0.7
Compound (SMILES): COc1ccccc1C1=C(C(=O)OCCc2ccc3c(c2)CCO3)CN(C)CC1
InChIKey: SIAQJMVQWFGTPX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 393.48, ALogP 3.51, HBA 5, HBD 0, PSA 48, QED 0.7
Compound (SMILES): COc1ccc(CCOC(=O)C2=C(c3cccc(F)c3)CCN(C)C2)cc1OC
InChIKey: FWYPQEHHZLGOPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 399.46, ALogP 3.72, HBA 5, HBD 0, PSA 48, QED 0.66
Compound (SMILES): COc1ccc(CCOC(=O)C2=C(c3ccccc3F)CCN(C)C2)cc1OC
InChIKey: ZJYOJUPXRBTZAZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 399.46, ALogP 3.72, HBA 5, HBD 0, PSA 48, QED 0.66
Compound (SMILES): COc1cccc(C2=C(C(=O)OCCc3ccc(OC)c(OC)c3)CN(C)CC2)c1
InChIKey: CFMJMIZRQPJLSM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 411.5, ALogP 3.59, HBA 6, HBD 0, PSA 57.23, QED 0.62
Compound (SMILES): COc1ccc(CCOC(=O)C2=C(c3ccccc3OC)CCN(C)C2)cc1OC
InChIKey: YLPHXYUHNMSWJA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 411.5, ALogP 3.59, HBA 6, HBD 0, PSA 57.23, QED 0.62
Compound (SMILES): COc1ccc(CCOC(=O)C2=C(c3ccccc3)CCN(C)C2)cc1
InChIKey: VYVYCDJDMPVQTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 351.45, ALogP 3.57, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): CCCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(OC)cc2)C1
InChIKey: FHBASVAUOTZWRW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 379.5, ALogP 4.35, HBA 4, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): CCCCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(OC)cc2)C1
InChIKey: DLKCJIGSABJXOM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 393.53, ALogP 4.74, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): CN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc3c(c2)CCO3)C1
InChIKey: WEVVZJGQIWKFOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.46, ALogP 3.5, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc3c(c2)CCO3)C1
InChIKey: SLQHTPCPPZTKBH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 391.51, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): CCCCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc3c(c2)CCO3)C1
InChIKey: LHLPOJBXYYEZND-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 405.54, ALogP 4.67, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): COc1ccc(CCCCOC(=O)C2=C(c3ccccc3)CCN(C)C2)cc1
InChIKey: LXDXWQRMKTXEFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 379.5, ALogP 4.35, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): CN1CCC(c2ccccc2)=C(C(=O)OCc2ccc3c(c2)CCO3)C1
InChIKey: MXUUBTKSSNOHCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 3.45, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CN1CCC(c2ccccc2)=C(C(=O)OCCCc2ccc3c(c2)CCO3)C1
InChIKey: YEWCXJGTKBDZNL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 377.48, ALogP 3.89, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CSc1ccc(CCOC(=O)C2=C(c3ccccc3)CCN(C)C2)cc1
InChIKey: LBMILISNRUJASD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 367.51, ALogP 4.28, HBA 4, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(S(C)(=O)=O)cc2)C1
InChIKey: KBFDMWOMIBRCFI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.51, ALogP 2.97, HBA 5, HBD 0, PSA 63.68, QED 0.7
Compound (SMILES): Cc1cccc(CCOC(=O)C2=C(c3ccccc3)CCN(C)C2)c1
InChIKey: MWDWETWIXZBNRI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 335.45, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CCC(c2ccccc2)=C(C(=O)OCCc2cccc(F)c2)C1
InChIKey: NBNHGRRWKSPRMB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 339.41, ALogP 3.7, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc(CCOC(=O)C2=C(c3ccccc3)CCN(C)C2)cc1C
InChIKey: MXHOUKNORPMFKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 365.47, ALogP 3.88, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(Cl)cc2)C1
InChIKey: TWMKVARMUAJVEO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 369.89, ALogP 4.61, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(Br)cc2)C1
InChIKey: ATALOGFLLWJSLP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 414.34, ALogP 4.71, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc([N+](=O)[O-])cc2)C1
InChIKey: VLPCMABIYZTMKT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 380.44, ALogP 3.86, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(S(C)(=O)=O)cc2)C1
InChIKey: UOOIYJHATAFOGL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 413.54, ALogP 3.36, HBA 5, HBD 0, PSA 63.68, QED 0.65
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc3c(c2)CCO3)C1
InChIKey: NVTIISFGYLGRFE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human M4 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 377.48, ALogP 3.89, HBA 4, HBD 0, PSA 38.77, QED 0.72