lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1.[Br-]
InChIKey: LEMBXLWSTKZAQB-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 453.61, ALogP 5.01, HBA 3, HBD 1, PSA 53.25, QED 0.39
Compound (SMILES): Cc1ccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1.[Br-]
InChIKey: SJKKJIJOXFFDLP-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 442.62, ALogP 5.45, HBA 2, HBD 1, PSA 29.46, QED 0.37
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3cccc(F)c3)(CC1)CC2.[Br-]
InChIKey: VLBDNNHJSKOGCJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 446.59, ALogP 5.28, HBA 2, HBD 1, PSA 29.46, QED 0.38
Compound (SMILES): O=C(NO)c1cccnc1
InChIKey: IYCHDNQCHLMLJZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 138.13, ALogP 0.2, HBA 3, HBD 2, PSA 62.22, QED 0.43
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO
InChIKey: LBMAEBPZXXNKMZ-VIFPVBQESA-N
Target: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q63T71
Assay: Binding affinity to Burkholderia pseudomallei IspF at pH 7.4 measured by isothermal titration calorimetry method
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 219.24, ALogP 0.54, HBA 3, HBD 4, PSA 91.14, QED 0.45
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-n3cncn3)cc(C(F)(F)F)c2)CC1
InChIKey: BKWNDDODGPGVCY-LEWJYISDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 573.52, ALogP 3.94, HBA 6, HBD 0, PSA 88.4, QED 0.43
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-n3ccnn3)cc(C(F)(F)F)c2)CC1
InChIKey: YVSGLBVAKGNNGI-LEWJYISDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 573.52, ALogP 3.94, HBA 6, HBD 0, PSA 88.4, QED 0.43
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3ncon3)cc(C(F)(F)F)c2)CC1
InChIKey: HRWBYOQDRHSHDM-VQTJNVASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 574.5, ALogP 4.41, HBA 6, HBD 0, PSA 96.61, QED 0.42
Compound (SMILES): O=C1Cc2ccccc2N1CCCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: AWHISEXWZNIVLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.57, ALogP 4.72, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): O=C1Cc2ccccc2N1CCCCCN1CCN(c2cccc3[nH]cnc23)CC1
InChIKey: XNSRYAXPXINABJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 403.53, ALogP 3.44, HBA 4, HBD 1, PSA 55.47, QED 0.61
Compound (SMILES): O=C1Cc2ccccc2N1C/C=C\CN1CCN(c2cccc3ccccc23)CC1
InChIKey: GIFYHUSNALLKOZ-WAYWQWQTSA-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 HEK293 cells
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 397.52, ALogP 4.11, HBA 3, HBD 0, PSA 26.79, QED 0.61
Compound (SMILES): O=C1Cc2ccccc2N1C/C=C/CN1CCN(c2cccc3ccccc23)CC1
InChIKey: GIFYHUSNALLKOZ-AATRIKPKSA-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 HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 397.52, ALogP 4.11, HBA 3, HBD 0, PSA 26.79, QED 0.61
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(C)c(Cl)c3)cc2)no1
InChIKey: SQSQXNWXVOPLPB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human cyclophilin A at 6 degC
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 436.95, ALogP 4.55, HBA 5, HBD 3, PSA 96.26, QED 0.5
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Cl
InChIKey: SQESNHVWYPTRES-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human cyclophilin A at 6 degC
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.99, ALogP 4.71, HBA 5, HBD 3, PSA 83.12, QED 0.5
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1
InChIKey: NGAYTPQETINQLO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human cyclophilin A at 6 degC
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.96, ALogP 4.41, HBA 5, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIKey: VJTHXWKGZRWATQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human cyclophilin A at 6 degC
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.54, ALogP 4.06, HBA 5, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCC2CC2)c1
InChIKey: NKPLGBDGCIRYGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 431.66, ALogP 6.89, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NCC2CC2)c1
InChIKey: XLXFHIMMQKILJI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.74, ALogP 8.06, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)NCC2CC2)c1
InChIKey: DIEBGBYDJDEKSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 487.77, ALogP 8.45, HBA 3, HBD 2, PSA 58.56, QED 0.17
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NCCc2ccc(O)c(O)c2)c1
InChIKey: PKPJEIOWHFIXMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 555.8, ALogP 8.3, HBA 5, HBD 4, PSA 99.02, QED 0.09
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CO)c21
InChIKey: QHRXZUMETMHYMU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 372.38, ALogP 2.98, HBA 5, HBD 2, PSA 84.47, QED 0.54
Compound (SMILES): Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cccc(CO)c21
InChIKey: REWAULXFDBKSQO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 402.41, ALogP 2.48, HBA 6, HBD 3, PSA 104.7, QED 0.46
Compound (SMILES): COCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12
InChIKey: HGBNXMUZCGQMOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 386.41, ALogP 3.64, HBA 5, HBD 1, PSA 73.47, QED 0.54
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3Br)(CC1)CC2.[Br-]
InChIKey: OYRRUMWUKNIZRJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 507.49, ALogP 5.9, HBA 2, HBD 1, PSA 29.46, QED 0.3
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3cccc(Br)c3)(CC1)CC2.[Br-]
InChIKey: ZZGRUJIGZVAXHU-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 507.49, ALogP 5.9, HBA 2, HBD 1, PSA 29.46, QED 0.3
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3F)(CC1)CC2.[Br-]
InChIKey: YTIXDYJVHDWDOY-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 446.59, ALogP 5.28, HBA 2, HBD 1, PSA 29.46, QED 0.38
Compound (SMILES): OC(c1ccc(F)cc1)(c1ccc(F)cc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
InChIKey: POQXKEIISDGWLM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 464.58, ALogP 5.42, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: QZTFECCCTAQCHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.45, ALogP 4.14, HBA 3, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2)c1
InChIKey: NYZNFOXDFMTATA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 364.51, ALogP 2.72, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: QPSXJPGVOLOXMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 405.35, ALogP 3.41, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: YCYPTKGWJASRLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 386.52, ALogP 3.25, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3ccn[nH]3)cc(C(F)(F)F)c2)CC1
InChIKey: FVKOQIAHRJRIQI-LEWJYISDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 572.53, ALogP 4.75, HBA 4, HBD 1, PSA 86.37, QED 0.45
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3cn[nH]c3)cc(C(F)(F)F)c2)CC1
InChIKey: GFYAPNPWRHIAKF-FCHUYYIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 572.53, ALogP 4.75, HBA 4, HBD 1, PSA 86.37, QED 0.45
Compound (SMILES): Cc1n[nH]cc1-c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: MPCLARAFXPQZQF-FCHUYYIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.56, ALogP 5.06, HBA 4, HBD 1, PSA 86.37, QED 0.42
Compound (SMILES): O=C1Cc2ccccc2N1CC#CCN1CCN(c2cccc3ccccc23)CC1
InChIKey: XYQICMLZHAIYGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 395.51, ALogP 3.55, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): O=C1Cc2ccccc2N1Cc1cccc(CN2CCN(c3cccc4ccccc34)CC2)c1
InChIKey: XNXNUDBDHIHMLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.58, ALogP 5.25, HBA 3, HBD 0, PSA 26.79, QED 0.42
Compound (SMILES): O=C1Cc2ccccc2N1Cc1ccc(CN2CCN(c3cccc4ccccc34)CC2)cc1
InChIKey: HKGRPZCFNRUNDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 447.58, ALogP 5.25, HBA 3, HBD 0, PSA 26.79, QED 0.42
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCC(c2ccccc2)CC1
InChIKey: KHDJJPKYJGGNDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 348.49, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): O=c1c(/C=N/c2ncccc2O)coc2ccccc12
InChIKey: DPFBUBHHNDHBKW-CAOOACKPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 266.26, ALogP 2.64, HBA 5, HBD 1, PSA 75.69, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: IIKSZRFVYVTNHL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 235.67, ALogP 2.69, HBA 2, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NCc2ccc(O)c(OC)c2)c1
InChIKey: SVEKJIAEDDEYJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in african green monkey COS cells by radioligand binding assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 555.8, ALogP 8.56, HBA 5, HBD 3, PSA 88.02, QED 0.13
Compound (SMILES): CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1
InChIKey: MQHLMHIZUIDKOO-AYHJJNSGSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.52, ALogP 4.66, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): OC(c1cccc(F)c1)(c1cccc(F)c1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
InChIKey: FTFQOHPIVJFSFN-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 464.58, ALogP 5.42, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)NC1CN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: OAFBBLQLICKSQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.4, ALogP 4.47, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1
InChIKey: PLDPMGKDBWCPST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 412.56, ALogP 3.77, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): O=C(C1CC1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: AYYDIDDDTKUDTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.27, ALogP 2.24, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CC(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: HIEVSAGIEPLFDB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.4, ALogP 4.47, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3noc(=O)[nH]3)cc(C(F)(F)F)c2)CC1
InChIKey: CGKBQNDTELRHHP-RBUKOAKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.5, ALogP 3.7, HBA 6, HBD 1, PSA 116.58, QED 0.45
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3n[nH]c(=O)o3)cc(C(F)(F)F)c2)CC1
InChIKey: YPLLQFURTJRZES-RBUKOAKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.5, ALogP 3.7, HBA 6, HBD 1, PSA 116.58, QED 0.45
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3n[nH]c(=O)[nH]3)cc(C(F)(F)F)c2)CC1
InChIKey: XWJPOGCJDVNBSA-RBUKOAKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.52, ALogP 3.44, HBA 5, HBD 2, PSA 119.23, QED 0.44
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCCC(c2ccccc2)C1
InChIKey: ZKPFKNIFSQQQET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 348.49, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCc2ccccc2C1
InChIKey: ZKQSMCWUMUQKCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 320.44, ALogP 3.41, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C1Cc2ccccc2N1CCCN1CCc2ccccc2C1
InChIKey: FMSOQNHSEFQTDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 306.41, ALogP 3.02, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): O=C1Cc2ccccc2N1CCN1CCc2ccccc2C1
InChIKey: UZPCTHGHFJIDPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 292.38, ALogP 2.63, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(OC)c1OC
InChIKey: ZANUNWQWTQAZRE-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by spectrophotometry
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 578.63, ALogP 2.57, HBA 10, HBD 4, PSA 182.25, QED 0.24
Compound (SMILES): C[N+]1(C)C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2
InChIKey: BADPXOSJBUEVTR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.51, ALogP 4.66, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): N#CC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
InChIKey: DPRCXLFGHGSXRM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 437.61, ALogP 5.71, HBA 2, HBD 0, PSA 33.02, QED 0.33
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)C2.[Br-]
InChIKey: VEXJMDRECRGFAV-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 414.57, ALogP 4.75, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): N#CC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)C2.[Br-]
InChIKey: KDPYXAKZNYGSFT-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 423.58, ALogP 5.32, HBA 2, HBD 0, PSA 33.02, QED 0.36
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: JOORKYOCCQYLAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.4, ALogP 4.78, HBA 3, HBD 0, PSA 57.69, QED 0.53
Compound (SMILES): CC1CN(S(=O)(=O)c2cccc3ccccc23)CCN1C(=O)C1CCCCC1
InChIKey: RRMJGXWUBNPGIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.54, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CC1CN(C(=O)C2CCCCC2)CCN1S(=O)(=O)c1cccc2ccccc12
InChIKey: HHPMEXAKTRNDQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 400.54, ALogP 3.64, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1C(F)(F)F
InChIKey: VUPNCHYSPJAHKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 454.51, ALogP 4.18, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): Nc1nnc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N3CCN(C(=O)[C@@H]4C[C@H]4c4ccc(C(F)(F)F)cc4)CC3)c2)o1
InChIKey: DFQNYAPLAHINDO-RBUKOAKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.52, ALogP 3.99, HBA 7, HBD 1, PSA 122.63, QED 0.45
Compound (SMILES): O=C1CSC(c2cc(C(F)(F)F)cc(S(=O)(=O)N3CCN(C(=O)[C@@H]4C[C@H]4c4ccc(C(F)(F)F)cc4)CC3)c2)=N1
InChIKey: DWWGFNZXQOKHQA-VQTJNVASSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 605.58, ALogP 4.38, HBA 5, HBD 0, PSA 87.12, QED 0.47
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3cn[nH]n3)cc(C(F)(F)F)c2)CC1
InChIKey: KHIVVJPXJZJALG-VQTJNVASSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.52, ALogP 4.15, HBA 5, HBD 1, PSA 99.26, QED 0.46
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C1=O
InChIKey: AKGSTTAKYFDPMP-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 296.3, ALogP -0.16, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: HXVBMQXTZCPQKT-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 2233 nM (pChEMBL 5.650000095367432)
Descriptors: MW 455.32, ALogP 2.74, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIKey: VIDUBXGYLLMUAS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 1483 nM (pChEMBL 5.829999923706055)
Descriptors: MW 402.5, ALogP 2.15, HBA 5, HBD 0, PSA 74.76, QED 0.73
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIKey: FTSDXUXHHBRVGQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 432.51, ALogP 3.21, HBA 5, HBD 0, PSA 105.27, QED 0.54
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(F)cc2)cc(OC)c1OC
InChIKey: AASDOETWBYSNMM-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by spectrophotometry
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 434.42, ALogP 2.45, HBA 6, HBD 3, PSA 123.19, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OHJQQXNEGKSZDN-YKOGOWNISA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant Bont/A light chain
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 863.12, ALogP -3.59, HBA 13, HBD 14, PSA 354.94, QED 0.01
Compound (SMILES): c1ccc(CN2C3CCC2CC(OC2c4ccccc4CCc4ccccc42)C3)cc1
InChIKey: DZOFIEFQFCWGIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.57, ALogP 6.09, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): CC1(C)CN(S(=O)(=O)c2cccc3ccccc23)CCN1C(=O)C1CCCCC1
InChIKey: WNJDEXBWZNHXJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 414.57, ALogP 4.03, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2cccc3ccccc23)C[C@H](C)N1C(=O)C1CCCCC1
InChIKey: CGDKNZWDQQQYIK-HDICACEKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.57, ALogP 4.03, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1c1ccccc1
InChIKey: KWSTWVVXSGUPPV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 462.62, ALogP 4.99, HBA 3, HBD 0, PSA 57.69, QED 0.55
Compound (SMILES): O=C(C1CCCCC1)N1C2CCC1CN(S(=O)(=O)c1cccc3ccccc13)C2
InChIKey: REHIEVFQRQVSNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.56, ALogP 3.78, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3nnc[nH]3)cc(C(F)(F)F)c2)CC1
InChIKey: KHBYHUBFGVKELV-VQTJNVASSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.52, ALogP 4.15, HBA 5, HBD 1, PSA 99.26, QED 0.46
Compound (SMILES): Cc1nnc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N3CCN(C(=O)[C@@H]4C[C@H]4c4ccc(C(F)(F)F)cc4)CC3)c2)[nH]1
InChIKey: NRDAXBALBNSEID-LEWJYISDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.55, ALogP 4.45, HBA 5, HBD 1, PSA 99.26, QED 0.45
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1
InChIKey: GRCPGLCEGKJUFI-ULJHMMPZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 547.99, ALogP 5.61, HBA 5, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1
InChIKey: QIDCJSGPFYWCQP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 462.53, ALogP 3.22, HBA 6, HBD 0, PSA 114.5, QED 0.5
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIKey: VZUXVMWAIPURDL-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 501.4, ALogP 4.52, HBA 5, HBD 0, PSA 105.27, QED 0.45
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: SVXIMJZTXHKICO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 3875 nM (pChEMBL 5.409999847412109)
Descriptors: MW 434.48, ALogP 2.06, HBA 6, HBD 0, PSA 114.5, QED 0.54
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1
InChIKey: XIKRWCLJHIQAON-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 464.5, ALogP 2.06, HBA 7, HBD 0, PSA 123.73, QED 0.49
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: YAULWGVMRBKLGL-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by spectrophotometry
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 450.88, ALogP 2.97, HBA 6, HBD 3, PSA 123.19, QED 0.51
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC
InChIKey: DINOOIKKECMSCC-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by spectrophotometry
Measurement: IC50 = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 495.33, ALogP 3.08, HBA 6, HBD 3, PSA 123.19, QED 0.46
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(N)cc2)cc(OC)c1OC
InChIKey: KTTUJUXDBHAOOL-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by spectrophotometry
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 431.45, ALogP 1.9, HBA 7, HBD 4, PSA 149.21, QED 0.42
Compound (SMILES): O=C(C1CCCCC1)N1C2CC1CN(S(=O)(=O)c1cccc3ccccc13)C2
InChIKey: DMYLIFKDVYIQAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 398.53, ALogP 3.39, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): O=C(c1ccccc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: PIYWKJKVVMSCGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.4, ALogP 3.87, HBA 3, HBD 0, PSA 57.69, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: KTJNYELGHYUNJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.33, ALogP 3.07, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC(C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccccc1
InChIKey: FPFNMMWHYYWULG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 427.35, ALogP 3.63, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CC(C)(C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccccc1
InChIKey: MMBXLZMYPLTHBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 441.38, ALogP 3.8, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccnc4)c4ccccc43)c(Cl)c2)n1
InChIKey: SRKXXCTZUIJARI-JLPGSUDCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 547.99, ALogP 5.61, HBA 5, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccncc4)c4ccccc43)c(Cl)c2)n1
InChIKey: FSFJHLAAPIPLMF-ULJHMMPZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 547.99, ALogP 5.61, HBA 5, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccc4)c4ccccc43)c(Cl)c2)n1
InChIKey: VXSFROCWTXUWPF-BWAHOGKJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 547.01, ALogP 6.22, HBA 4, HBD 1, PSA 67.23, QED 0.3
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: NBSRPTXQPPSWRJ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 503.37, ALogP 3.36, HBA 6, HBD 0, PSA 114.5, QED 0.47
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIKey: LKNKAHRGVFTHNV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 1454 nM (pChEMBL 5.840000152587891)
Descriptors: MW 450.55, ALogP 2.77, HBA 6, HBD 0, PSA 105.27, QED 0.52
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCSCC4)ccc32)cc1
InChIKey: YEEKKDMABQLVBJ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 1672 nM (pChEMBL 5.78000020980835)
Descriptors: MW 480.57, ALogP 2.78, HBA 7, HBD 0, PSA 114.5, QED 0.48
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
InChIKey: GZBVFIQIGWWVQS-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 1993 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.44, ALogP 4.08, HBA 6, HBD 0, PSA 105.27, QED 0.45
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIKey: VUDJWDOZBXAVEB-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by spectrophotometry
Measurement: IC50 = 71200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 460.44, ALogP 2.01, HBA 7, HBD 4, PSA 160.49, QED 0.39
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)Nc2ccc(C(=O)O)c(O)c2)cc(OC)c1OC
InChIKey: ALDGZQPIINGCCY-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by spectrophotometry
Measurement: IC50 = 86300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 476.44, ALogP 1.72, HBA 8, HBD 5, PSA 180.72, QED 0.32
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCNS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: KBSJXJIYSRYJSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4 isoform E receptor expressed in rat C6 cells assessed as cAMP accumulation by radio-immunoassay relative to 5HT
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 581.14, ALogP 2.98, HBA 8, HBD 3, PSA 140.06, QED 0.19
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccccc1
InChIKey: JZYISQFGKJSKAJ-LTCKWSDVSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 229.28, ALogP 1.09, HBA 3, HBD 2, PSA 71.77, QED 0.81
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(F)cc1
InChIKey: VAROLEHOXMYFIN-LTCKWSDVSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 247.27, ALogP 1.23, HBA 3, HBD 2, PSA 71.77, QED 0.83
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Cl)cc1
InChIKey: PUJUKPUUKDRJKY-LTCKWSDVSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 263.73, ALogP 1.74, HBA 3, HBD 2, PSA 71.77, QED 0.86
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Br)cc1
InChIKey: AMSWOVQUQRQFMP-LTCKWSDVSA-N
Target: Histidinol dehydrogenase, chloroplastic (SINGLE PROTEIN), Brassica oleracea var. capitata
UniProt: P24226
Assay: Inhibition of Brassica oleracea (cabbage) histidinol dehydrogenase pre-incubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 308.18, ALogP 1.85, HBA 3, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: XSOBBCNDWXDGBF-NTEVMMBTSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 305.38, ALogP 2.76, HBA 3, HBD 2, PSA 71.77, QED 0.74
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2Cl)cc1
InChIKey: DWAKJSOEJNKPME-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to beta2 adrenoceptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 398.33, ALogP 4.35, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2ccccc2C#N)cc1
InChIKey: KCCUCFUQSYGPBH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to beta2 adrenoceptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 354.45, ALogP 2.92, HBA 5, HBD 2, PSA 74.51, QED 0.72
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2cccc(Cl)c2C#N)cc1
InChIKey: MVYOBBWPCHPRSG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 388.89, ALogP 3.57, HBA 5, HBD 2, PSA 74.51, QED 0.69
Compound (SMILES): COc1ccc2c(-c3c(C)n(Cc4cc(O[C@@H](C)C(=O)O)ccc4Cl)c4cc(OC(F)(F)F)ccc34)noc2c1
InChIKey: SCDKVHCGNOYKFK-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma expressed in COS1 cells co-expressing GAL4 assessed as transcriptional activity after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 574.94, ALogP 7.22, HBA 7, HBD 1, PSA 95.95, QED 0.21
Compound (SMILES): Cc1c(Oc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
InChIKey: OXVFVRNUVQWEPS-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma expressed in COS1 cells co-expressing GAL4 assessed as transcriptional activity after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 554.35, ALogP 7.85, HBA 5, HBD 1, PSA 69.92, QED 0.24