lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCOCC3)c(OC)c2)c1
InChIKey: JKDVQSBZXOTCNO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 416.48, ALogP 4.22, HBA 7, HBD 1, PSA 79.64, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1-c1ccnc(Nc2ccc(N3CCOCC3)c(OC)c2)c1
InChIKey: GGIBPOCMZCLEEG-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by ADP glo luminescent assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 425.92, ALogP 5, HBA 6, HBD 1, PSA 55.85, QED 0.6
Compound (SMILES): COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)c(F)c2)c1
InChIKey: KXMSGPHFWCUEMO-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin) by ADP glo luminescent assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.54, ALogP 5.04, HBA 6, HBD 1, PSA 64.42, QED 0.57
Compound (SMILES): Cc1c(Oc2ccc(-n3cnnn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIKey: PDXPPBBOOBHYGL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 490.57, ALogP 3.67, HBA 10, HBD 0, PSA 111.39, QED 0.54
Compound (SMILES): Cc1c(Oc2ccc(-n3cncn3)cc2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIKey: WEPVJCFKSJZVKD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 489.58, ALogP 4.28, HBA 9, HBD 0, PSA 98.5, QED 0.54
Compound (SMILES): Cc1c(Oc2ccc(-n3cnnn3)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIKey: MWFAGJFHJCXSLR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 494.53, ALogP 3.42, HBA 10, HBD 0, PSA 111.39, QED 0.53
Compound (SMILES): Cc1c(Oc2ccc(-n3cnnn3)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1
InChIKey: KIAOXWICDUNQFO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506.54, ALogP 3.57, HBA 10, HBD 0, PSA 111.39, QED 0.51
Compound (SMILES): Cc1c(Oc2ccc(-n3cnnn3)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIKey: IIFVGCYKIYSUQB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.56, ALogP 3.81, HBA 10, HBD 0, PSA 111.39, QED 0.52
Compound (SMILES): Cc1c(Oc2ccc(C(=O)N(C)C)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIKey: VARCYYDABPMLBA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 1049 nM (pChEMBL 5.980000019073486)
Descriptors: MW 497.57, ALogP 4.15, HBA 7, HBD 0, PSA 88.1, QED 0.61
Compound (SMILES): Cc1c(Oc2ccc(-n3cncn3)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIKey: PPICGTVUHWHTSZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 507.57, ALogP 4.42, HBA 9, HBD 0, PSA 98.5, QED 0.51
Compound (SMILES): Cc1ncn(-c2ccc(Oc3ncnc(N4C5CC6CC4CC(C5)N6C(=O)OC(C)(C)C)c3C)cc2)n1
InChIKey: OLHPKUPQTKGJTN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 in HEK293 cells assessed as cAMP accumulation after 30 mins by CRE-beta-lactamase reporter gene assay
Measurement: EC50 > 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 503.61, ALogP 4.59, HBA 9, HBD 0, PSA 98.5, QED 0.51
Compound (SMILES): Cc1cccc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: BAKKPDUWEXRTIN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorescence assay
Measurement: IC50 = 1043 nM (pChEMBL 5.980000019073486)
Descriptors: MW 280.32, ALogP 1.72, HBA 4, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)NOCCCCCC(=O)NO)cc1C
InChIKey: XBQPEXDCROFSOE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorescence assay
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 294.35, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: VRYZCEONIWEUAV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorescence assay
Measurement: IC50 = 1278 nM (pChEMBL 5.889999866485596)
Descriptors: MW 294.35, ALogP 2.03, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2C#N)s1
InChIKey: OOKAYBMMWNSBPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.39, ALogP 3.47, HBA 9, HBD 2, PSA 129.66, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C#N)s1
InChIKey: SGOFFNQMBSXTRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.48, ALogP 2.21, HBA 9, HBD 3, PSA 146.68, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(CC(=O)N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: UBKCVLVAEFXGTJ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.58, ALogP 2.93, HBA 9, HBD 3, PSA 118.86, QED 0.51
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2C#N)s1
InChIKey: BKOYUSKBPMSUBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: IC50 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 420.55, ALogP 3.37, HBA 9, HBD 3, PSA 101.79, QED 0.58
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ncc2C#N)s1
InChIKey: KZKOIZXRAQJRPY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.57, ALogP 2.59, HBA 10, HBD 2, PSA 133.13, QED 0.56
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2C#N)s1
InChIKey: AEIHOULIOWEFLO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 401.48, ALogP 2.21, HBA 9, HBD 3, PSA 146.68, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(O)c3)ncc2C#N)s1
InChIKey: NYRVLHGVDPPWJS-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 338.4, ALogP 3.27, HBA 8, HBD 3, PSA 106.75, QED 0.67
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: SSEDQERECATUBR-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 485.6, ALogP 2.89, HBA 10, HBD 2, PSA 133.13, QED 0.54
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(O)cc3)ncc2C#N)s1
InChIKey: YVRLFXOPNVVCQT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.4, ALogP 3.27, HBA 8, HBD 3, PSA 106.75, QED 0.63
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCOCC4)c3)ncc2C#N)s1
InChIKey: UFUGKBGESCNADR-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 435.51, ALogP 3.04, HBA 9, HBD 2, PSA 116.06, QED 0.63
Compound (SMILES): CNc1nc(-c2ccccc2)c(-c2ccnc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)s1
InChIKey: QRTGRZYUIZLJET-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 522.66, ALogP 4.38, HBA 9, HBD 2, PSA 109.34, QED 0.37
Compound (SMILES): CNc1nc(-c2ccccc2)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: CSSKMDOTUWJHLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.53, ALogP 4.24, HBA 7, HBD 2, PSA 88.75, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(NCc2ccccn2)c2ncccc12
InChIKey: CPMKGDVJIHTVSR-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 280.29, ALogP 3.15, HBA 5, HBD 1, PSA 80.95, QED 0.59
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-inhibitor complex
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 348.36, ALogP 3.37, HBA 6, HBD 1, PSA 103.29, QED 0.42
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: MFUWMPKHVOQTMZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenergic receptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
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: 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 = 0.5495 nM (pChEMBL 9.260000228881836)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from recombinant human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 91.8 nM (pChEMBL 7.039999961853027)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 1638 nM (pChEMBL 5.789999961853027)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 6751 nM (pChEMBL 5.170000076293945)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 4866 nM (pChEMBL 5.309999942779541)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 814 nM (pChEMBL 6.090000152587891)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 1366 nM (pChEMBL 5.869999885559082)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 1645 nM (pChEMBL 5.78000020980835)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 1431 nM (pChEMBL 5.840000152587891)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.48, ALogP 5.12, HBA 4, HBD 3, PSA 95.86, QED 0.44
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: Inhibition of full length SIRT1 (unknown origin) by fluorometric enzyme assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
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 receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 510.64, ALogP 3.25, HBA 8, HBD 3, PSA 117.71, QED 0.35
Compound (SMILES): COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: ZXZLVQGNVOKCAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 466.59, ALogP 3.19, HBA 7, HBD 3, PSA 108.48, QED 0.44
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1
InChIKey: VDKBGBCLPKTOGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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 receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 507.42, ALogP 4.32, HBA 7, HBD 3, PSA 108.48, QED 0.41
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 lens ALR2 using D-glycuronate as substrate by spectrophotometry
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
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 lens ALR2 using D-glycuronate as substrate by spectrophotometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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 lens ALR2 using D-glycuronate 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 lens ALR2 using D-glycuronate as substrate by spectrophotometry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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 lens ALR2 using D-glycuronate as substrate by spectrophotometry
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
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 lens ALR2 using D-glycuronate as substrate by spectrophotometry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
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 lens ALR2 using D-glycuronate as substrate by spectrophotometry
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
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: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Sky (unknown origin) by ELISA kinase assay in presence of 60 uM ATP
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 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 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 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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 6190 nM (pChEMBL 5.210000038146973)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 4890 nM (pChEMBL 5.309999942779541)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 8350 nM (pChEMBL 5.079999923706055)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 377.48, ALogP 3.89, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc3c(c2)OCO3)C1
InChIKey: SXWJLTLRDSROPE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.46, ALogP 3.68, HBA 5, HBD 0, PSA 48, QED 0.72
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCc2ccc3c(c2)OCO3)C1
InChIKey: NSIYNGOBBBLDIU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 365.43, ALogP 3.64, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(OC)c(F)c2)C1
InChIKey: YRTHTJJYUWMXJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 383.46, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2cc(OC)c(OC)c(OC)c2)C1
InChIKey: VDZGMWCUWYYHKA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 425.53, ALogP 3.98, HBA 6, HBD 0, PSA 57.23, QED 0.57
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2c(C)cc(C)cc2C)C1
InChIKey: XHTVEHQJEMMOQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 377.53, ALogP 4.88, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccccn2)C1
InChIKey: PAYAQSDGYIQGSL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 336.44, ALogP 3.35, HBA 4, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccncc2)C1
InChIKey: WYXGHKGJTWRLPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 336.44, ALogP 3.35, HBA 4, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccsc2)C1
InChIKey: CPJMEEZDGWZNFW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 341.48, ALogP 4.01, HBA 4, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): COc1ccc(CCOC(=O)C2=C(c3ccccc3)CCN(Cc3ccc(OC)cc3)C2)cc1
InChIKey: JINAOYNJUTVWBQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 457.57, ALogP 5.15, HBA 5, HBD 0, PSA 48, QED 0.42
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccccc2OC)C1
InChIKey: KTLVXDVAJZRAME-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 365.47, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2cccc(OC)c2)C1
InChIKey: PGZUAZYZPAOAOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 365.47, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCc2ccc(OC)cc2)C1
InChIKey: CVHNTWBMRZIAAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 351.45, ALogP 3.92, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCc2ccc(OC)cc2)C1
InChIKey: ZQHWFHCBXAHFCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 379.5, ALogP 4.35, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)O[C@@H](C)Cc2ccc(OC)cc2)C1
InChIKey: YQYNDEMZTZWYJH-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 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 0.67
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccccc2C)C1
InChIKey: VGSSLDYPUXVRJF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.47, ALogP 4.26, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(F)cc2)C1
InChIKey: PBCNZXLLSIAHHR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 353.44, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): C#CCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: HHHVDWVNPMQYAK-SFYZADRCSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK2(VCR) receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.26, ALogP -0.98, HBA 4, HBD 4, PSA 129.72, QED 0.41