lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(c2cc(N(CCO)Cc3cccc4ccccc34)[nH]c(=O)n2)CCO1
InChIKey: KXFCSDGILURUCG-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant His6-tagged PI3K p110bgamma expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 97400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 394.48, ALogP 2.15, HBA 6, HBD 2, PSA 81.69, QED 0.67
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: IRTDIKMSKMREGO-OAHLLOKOSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 2, PSA 96.17, QED 0.67
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cccc3[nH]ccc23)n1
InChIKey: LVUPFSONRUTLLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.36, ALogP 3.05, HBA 6, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cn1
InChIKey: XZIRFISMMDAPDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): Cc1nc(N)cc(-c2cccnc2Nc2cccc(O)c2)n1
InChIKey: OFOLNFFDYMUPIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 293.33, ALogP 2.88, HBA 6, HBD 3, PSA 96.95, QED 0.69
Compound (SMILES): Cc1nc(N)cc(-c2cccnc2Nc2cccc3[nH]ncc23)n1
InChIKey: WHJXPQMHEGTMAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.36, ALogP 3.05, HBA 6, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)c(O)cc2N1
InChIKey: FAIZAAHEHFKTID-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendione as a substrate
Measurement: IC50 = 3073 nM (pChEMBL 5.510000228881836)
Descriptors: MW 240.26, ALogP 2.34, HBA 3, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): COc1cc2c(cc1-c1cccnc1)CCC(=O)N2
InChIKey: HFPLDSTVYTXMTH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendione as a substrate
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 254.29, ALogP 2.64, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1cc2c(cc1-c1cccnc1)CCC(=O)N2C
InChIKey: QBIRRYYRDPYJNP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 268.32, ALogP 2.67, HBA 3, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): CCOc1cc2c(cc1-c1cccnc1)CCC(=O)N2
InChIKey: NCGZXHMTBPRAIQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendione as a substrate
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 268.32, ALogP 3.03, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CCOc1cc2c(cc1-c1cccnc1)CCC(=O)N2C
InChIKey: OKZQWDIOWQYOGL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79MZh cells using [14C]-11-deoxycorticosterone as substrate by HPTLC/phosphoimaging method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 282.34, ALogP 3.06, HBA 3, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)c(OC3CCCC3)cc2N1
InChIKey: QQTBJUXWGVYTSE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendione as a substrate
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 308.38, ALogP 3.95, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CN1C(=O)CCc2cc(-c3cccnc3)c(OC3CCCC3)cc21
InChIKey: MOIMUBVZESBJEH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendione as a substrate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 322.41, ALogP 3.98, HBA 3, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)c(OCc3ccccc3)cc2N1
InChIKey: VGFAZLJERHRJJT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendione as a substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 330.39, ALogP 4.21, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CN1C(=O)CCc2cc(-c3cccnc3)c(OCc3ccccc3)cc21
InChIKey: MTQBOVPCWAKWKD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendione as a substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 344.41, ALogP 4.24, HBA 3, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(Br)c2N1
InChIKey: HYNLMTDSFSQFFT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendione as a substrate
Measurement: IC50 = 2901 nM (pChEMBL 5.539999961853027)
Descriptors: MW 303.16, ALogP 3.4, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(-c3ccccc3)c2N1
InChIKey: PXEWMLIGFXADSJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendione as a substrate
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 300.36, ALogP 4.3, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(-c3cccnc3)c2N1
InChIKey: BWQZQKUWOGOVEF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendione as a substrate
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 301.35, ALogP 3.7, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc(-c3ccsc3)c2N1
InChIKey: WESPGWCQIAJQHK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendione as a substrate
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 306.39, ALogP 4.36, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NC5CCCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: MXHHONGZVDTFNW-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 559.7, ALogP 3.97, HBA 9, HBD 4, PSA 132.34, QED 0.24
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCC(F)(F)C5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: KAQWYRBKYUAJGJ-GOSISDBHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora kinase B catalytic domain by competition binding assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 581.65, ALogP 3.78, HBA 9, HBD 3, PSA 123.55, QED 0.29
Compound (SMILES): C=CC[C@@]1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O
InChIKey: XOFGLRKYNSZCQZ-CQSZACIVSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Activation of human alpha1beta2gamma2L GABA A receptor expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced current response by two-electrode voltage clamp assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 366.3, ALogP 2.39, HBA 5, HBD 1, PSA 91.2, QED 0.66
Compound (SMILES): O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.[Na+].[Na+]
InChIKey: ZDDJRBHUFZCORZ-JQCMHQHXSA-L
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins by luciferase reporter assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 449.79, ALogP 0.56, HBA 10, HBD 5, PSA 172.08, QED 0.31
Compound (SMILES): COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XOTIHNLKQLTTCS-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in HEK293T/17 cells assessed as inhibition of isoproterenol-induced cAMP accumulation incubated for 10 mins by luciferase reporter assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 477.84, ALogP 1.87, HBA 12, HBD 3, PSA 150.08, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GYWXTRVEUURNEW-TVDBPQCTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at Homo sapiens (human) adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 351.36, ALogP -1.24, HBA 10, HBD 5, PSA 145.78, QED 0.46
Compound (SMILES): CCC1COc2c(N3CCCC3)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: AQFXWTYTJAHYTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.61, ALogP 4.64, HBA 5, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): CCC1COc2c(N3CCN(C)CC3)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23.Cl
InChIKey: LWZPALMHAHIKPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 490.65, ALogP 3.8, HBA 6, HBD 1, PSA 66.81, QED 0.71
Compound (SMILES): C[C@@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: XNYODZDTBBMWRV-GFCCVEGCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.4, ALogP 3.02, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): C[C@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: XNYODZDTBBMWRV-LBPRGKRZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 5242 nM (pChEMBL 5.28000020980835)
Descriptors: MW 326.4, ALogP 3.02, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): C[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VWRJSJAYKVMVKJ-TWLOVUBOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 3.65, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): C[C@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VWRJSJAYKVMVKJ-HDDXYUSQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 3.65, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): CC[C@@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: JDKSZSKJOBLXNT-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CC[C@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: JDKSZSKJOBLXNT-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CC[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ZJPHCFVVUDEEFO-HHUAMSDTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CC[C@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ZJPHCFVVUDEEFO-IEEVTGIFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): COc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: ZJIQEAXGKFPTII-IAGOWNOFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 420.51, ALogP 3.04, HBA 4, HBD 2, PSA 98.22, QED 0.79
Compound (SMILES): O=C1CCc2cc(C(C3CC3)n3ccnc3)cc3c2N1CC3
InChIKey: CPGZFWITSZFDAF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 293.37, ALogP 2.72, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13
InChIKey: CMKFQVZJOWHHDV-NQZBTDCJSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx HEK cells assessed as increase in intracellular Ca2+ accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.44, ALogP 3.18, HBA 3, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-ITFWNDTMSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 by Dixon plot assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-USDFZVHKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition by Dixon plot assay
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(F)cc1
InChIKey: OPLCYWPYFIJWRN-MUFAAYGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 640.72, ALogP 2.5, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: RGYGFWCKRIHANQ-MUFAAYGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 7.12 nM (pChEMBL 8.149999618530273)
Descriptors: MW 657.17, ALogP 3.01, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1cccc(Cl)c1
InChIKey: VLUBSZRNSOYUGD-MUFAAYGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 657.17, ALogP 3.01, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1Cl
InChIKey: DHCJRZRLORZUHS-MUFAAYGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 657.17, ALogP 3.01, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(OC)cc1
InChIKey: WPWLYNPGSJQWTG-BNAYGLTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 652.75, ALogP 2.37, HBA 7, HBD 6, PSA 192.87, QED 0.12
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc2c(c1)OCO2
InChIKey: LFOULBUVHVTXRQ-FHGVHELMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 7.73 nM (pChEMBL 8.109999656677246)
Descriptors: MW 666.74, ALogP 2.09, HBA 8, HBD 6, PSA 202.1, QED 0.12
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: PSYCNOCTJXDXOM-KEQINOFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 0.221 nM (pChEMBL 9.65999984741211)
Descriptors: MW 612.69, ALogP 1.95, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccoc1
InChIKey: AIMNNAYOYMPJBT-RDPOUHODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 0.274 nM (pChEMBL 9.5600004196167)
Descriptors: MW 612.69, ALogP 1.95, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1cccc2ccccc12
InChIKey: SLZHOAGZSUACQP-HPSGNIKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 672.79, ALogP 3.51, HBA 6, HBD 6, PSA 183.64, QED 0.11
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc2ccccc2c1
InChIKey: FNQKCFAVVVIHTR-HPSGNIKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 672.79, ALogP 3.51, HBA 6, HBD 6, PSA 183.64, QED 0.11
Compound (SMILES): C=C(C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: ROQAGVQWRNDSGI-XFTNXAEASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 583.69, ALogP 1.88, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: GOKRYXUMRXWEKJ-MUFAAYGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 0.535 nM (pChEMBL 9.270000457763672)
Descriptors: MW 622.73, ALogP 2.36, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)C(=C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1)c1ccccc1
InChIKey: ZKOITTBBWXMGMR-VZNYXHRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu opioid receptor expressed in HEK293 cells after 60 mins by liquid scintillation counter
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 595.7, ALogP 2.57, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CC(C)[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: LGGAKUPXXCXLLZ-ILGMOKPNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 406.53, ALogP 4.29, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CC(C)[C@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: LGGAKUPXXCXLLZ-XVPJOVGPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 406.53, ALogP 4.29, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CC(C)C[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: CYYSZAZPIWBLCE-JPGHVHQMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.55, ALogP 4.68, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OC[C@H]2Cc1ccccc1
InChIKey: XKPYPFGENRUJRY-KNMWRUGTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.57, ALogP 4.88, HBA 4, HBD 1, PSA 60.33, QED 0.61
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC4C5CC6CC(C5)CC4C6)cn1c23
InChIKey: AUEMKSKNGASOAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 392.5, ALogP 3.9, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC(C)CCC(C)C)cn1c23
InChIKey: PSXQVRBHHWMMEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.47, ALogP 3.9, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)Nc4ccncc4)cn1c23
InChIKey: HDFXOLVNCFTDRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 1375 nM (pChEMBL 5.860000133514404)
Descriptors: MW 335.36, ALogP 2.99, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)Nc4nccs4)cn1c23
InChIKey: LFFCTZXNHKBFFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 1622 nM (pChEMBL 5.789999961853027)
Descriptors: MW 341.39, ALogP 3.05, HBA 6, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)N(C(C)C)C(C)C)cn1c23
InChIKey: NWQXSGCFNCWPHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 3.6, HBA 4, HBD 0, PSA 51.54, QED 0.85
Compound (SMILES): CCCC1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: MKWYNMOMAKOQKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.91
Compound (SMILES): CCCC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VUTCGKUHSNNPKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 406.53, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.82
Compound (SMILES): CCCC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(C)(CC(C)(C6)C4)C5)cn1c23
InChIKey: BKTJKWJUVAXLAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 434.58, ALogP 5.21, HBA 4, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): CCCC1COc2ccc(C)c3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: LQAQVYYPBXCHMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 368.48, ALogP 4.11, HBA 4, HBD 1, PSA 60.33, QED 0.88
Compound (SMILES): CCCC1COc2ccc(C)c3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: WSDCRTUTUJAMKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 420.55, ALogP 4.74, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): O=C(NC1CCCCC1)c1cn2c3c(cccc3c1=O)OCC2C1CC1
InChIKey: YFSXRZIBARSKDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 352.43, ALogP 3.41, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): O=C(NC1CCCCCC1)c1cn2c3c(cccc3c1=O)OCC2C1CC1
InChIKey: MABUNEOPQJBFKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 366.46, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.84
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OCC2C1CC1
InChIKey: YDACQIWLKDKRBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 404.51, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.84
Compound (SMILES): CC(C)C1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: LGGAKUPXXCXLLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.53, ALogP 4.29, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CC1(C)COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: RZXMCAVYNNVGHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 392.5, ALogP 3.83, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CCC1COc2c(F)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: JOEJNYHJRTUVDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 410.49, ALogP 4.18, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CCC1COc2c(F)c(F)cc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ULQNPKKFMCJZRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 1824 nM (pChEMBL 5.739999771118164)
Descriptors: MW 428.48, ALogP 4.32, HBA 4, HBD 1, PSA 60.33, QED 0.79
Compound (SMILES): CCC1COc2c(OC)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: GZYUOGNPBFAMCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 422.53, ALogP 4.05, HBA 5, HBD 1, PSA 69.56, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: UFJKRSIGVPRPKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 388.47, ALogP 4.05, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): O=C(NC1CCCCCC1)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: SPCANSRMNWNAPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 402.49, ALogP 4.44, HBA 4, HBD 1, PSA 60.33, QED 0.66
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: BZGHRPJJDHHINJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 440.54, ALogP 4.68, HBA 4, HBD 1, PSA 60.33, QED 0.64
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)c1cn4c5c(cccc5c1=O)OCC4c1ccccc1)(C3)C2
InChIKey: ADAWJIUDJGXERN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 468.6, ALogP 5.46, HBA 4, HBD 1, PSA 60.33, QED 0.56
Compound (SMILES): CC1Oc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn(c23)C1c1ccccc1
InChIKey: FXXPMGSAZPNOGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.49, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.7
Compound (SMILES): CC1Oc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn(c23)C1c1ccccc1
InChIKey: RQCZYNKUAQGUIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 454.57, ALogP 5.07, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): Cc1ccc(C2COc3cccc4c(=O)c(C(=O)NC5CCCCC5)cn2c34)cc1
InChIKey: MUXBVIPYURGQBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 4566 nM (pChEMBL 5.340000152587891)
Descriptors: MW 402.49, ALogP 4.35, HBA 4, HBD 1, PSA 60.33, QED 0.71
Compound (SMILES): Cc1ccc(C2COc3cccc4c(=O)c(C(=O)NC56CC7CC(CC(C7)C5)C6)cn2c34)cc1
InChIKey: CRXFOCCUNRRJNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 4154 nM (pChEMBL 5.380000114440918)
Descriptors: MW 454.57, ALogP 4.99, HBA 4, HBD 1, PSA 60.33, QED 0.61
Compound (SMILES): Cc1cc2c3c(c1)c(=O)c(C(=O)NC1CCCCC1)cn3C(c1ccccc1)CO2
InChIKey: LUTFEJUSDOPSHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.49, ALogP 4.35, HBA 4, HBD 1, PSA 60.33, QED 0.71
Compound (SMILES): CC1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: XNYODZDTBBMWRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 326.4, ALogP 3.02, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): CC1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: XWHZJJKASNBFIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP 3.41, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VWRJSJAYKVMVKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 3.65, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: NKAXUSONPRDKMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 340.42, ALogP 3.41, HBA 4, HBD 1, PSA 60.33, QED 0.93
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: JDKSZSKJOBLXNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): O=C(NC1CCCC1)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: FKTORJCFBBTXPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.44, ALogP 3.66, HBA 4, HBD 1, PSA 60.33, QED 0.76
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)CC1
InChIKey: ZDXQLMBSNKHXCJ-HAQNSBGRSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of PRAK
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 374.85, ALogP 3.95, HBA 6, HBD 3, PSA 80.27, QED 0.64
Compound (SMILES): O=C(NCc1cccc(OC(F)(F)F)c1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1
InChIKey: FLMWTINNGMAPSE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 474.41, ALogP 3.57, HBA 5, HBD 1, PSA 84.42, QED 0.53
Compound (SMILES): O=C(NCc1ccc(F)c(C(F)(F)F)c1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1
InChIKey: MDNRLFQBJXDLAO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 476.4, ALogP 3.83, HBA 4, HBD 1, PSA 75.19, QED 0.55
Compound (SMILES): CC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1
InChIKey: FROGGFONBYACJB-KRWDZBQOSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: Antagonist activity at KCNQ4 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 308.42, ALogP 4.42, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCCNc1nc(NCc2cn(C)cn2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: RNVLUWRPULKASN-OAQYLSRUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 527.7, ALogP 2.94, HBA 10, HBD 3, PSA 129.96, QED 0.31
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCc3csc(-c4ccccc4)n3)nc(NC3CC3)n2)cc1
InChIKey: URLQNGAYIHTGNE-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 604.81, ALogP 5.08, HBA 10, HBD 3, PSA 125.03, QED 0.19
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCCC#N)nc(NCc3csc(-c4ccccc4)n3)n2)cc1
InChIKey: LBWXQSGZOWXNEF-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 617.81, ALogP 4.83, HBA 11, HBD 3, PSA 148.82, QED 0.17
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: ZDDSIQGYVHATQX-HXUWFJFHSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 650.78, ALogP 5.62, HBA 11, HBD 3, PSA 125.03, QED 0.12
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: IIXODPXDUIIVAF-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 624.86, ALogP 5.56, HBA 11, HBD 3, PSA 125.03, QED 0.12
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc3ccccc3c2)n1
InChIKey: MZFVSYXTBIQFNO-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 632.84, ALogP 5.76, HBA 11, HBD 3, PSA 125.03, QED 0.11
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-UCCAYHTDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 by Dixon plot assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC.Cl
InChIKey: KWGFZVCHMVQCCM-QDDAAPFESA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 by Dixon plot assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 319.44, ALogP 0.17, HBA 6, HBD 5, PSA 102.18, QED 0.37
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCC.Cl
InChIKey: HPEXWAJKACHIOK-WNNFBNMLSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 by Dixon plot assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 431.66, ALogP 3.29, HBA 6, HBD 5, PSA 102.18, QED 0.21
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC.Cl
InChIKey: KWGFZVCHMVQCCM-LVEMJGIGSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 by Dixon plot assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 319.44, ALogP 0.17, HBA 6, HBD 5, PSA 102.18, QED 0.37
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OCCCCCCCCC.Cl
InChIKey: HPEXWAJKACHIOK-DUDGHPDOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 5.2 by Lineweaver-Burk plot assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.66, ALogP 3.29, HBA 6, HBD 5, PSA 102.18, QED 0.21
Compound (SMILES): CCCCCCCCCO[C@H]1[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZFQRRHXIFUJNNT-NNFXLSMMSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 by Dixon plot assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 305.42, ALogP -0.09, HBA 6, HBD 5, PSA 116.17, QED 0.38
Compound (SMILES): CCCCCCCCCN(CCCCCCCCC)[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZSWGVOKCOVUZME-LTHXJSSOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 by Dixon plot assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 431.66, ALogP 2.98, HBA 6, HBD 5, PSA 104.39, QED 0.23
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)ccc1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: ODIHLEYTPVYAPY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells assessed as stimulation of calcium mobilization
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 499.6, ALogP 5.24, HBA 5, HBD 2, PSA 92.7, QED 0.33