lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(S(=O)(=O)c4cccs4)CC3)nc2)CC1
InChIKey: PGPIOPGNNVNHMM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 508.67, ALogP 3.29, HBA 8, HBD 0, PSA 92.28, QED 0.57
Compound (SMILES): CCCCOC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIKey: FQYXHZIHZXSYMT-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human recombinant COMT by microplate screening assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 345.76, ALogP 3.83, HBA 7, HBD 2, PSA 109.9, QED 0.28
Compound (SMILES): CC(C)OC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIKey: POKYHCUJXGDDRU-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human recombinant COMT by microplate screening assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 331.73, ALogP 3.44, HBA 7, HBD 2, PSA 109.9, QED 0.39
Compound (SMILES): O=C(OCc1ccccc1)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIKey: OCQZLJSJWBLRML-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human recombinant COMT by microplate screening assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 379.78, ALogP 4.23, HBA 7, HBD 2, PSA 109.9, QED 0.3
Compound (SMILES): CC(C)C(=O)OCOC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIKey: NUZAARCKGCFLIV-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human recombinant COMT by microplate screening assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 389.77, ALogP 3.19, HBA 9, HBD 2, PSA 136.2, QED 0.26
Compound (SMILES): CC(OC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl)OC(=O)C(C)C
InChIKey: VXKSFHAKXZVXGU-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human recombinant COMT by microplate screening assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 403.8, ALogP 3.58, HBA 9, HBD 2, PSA 136.2, QED 0.25
Compound (SMILES): CCCC(=O)OCOC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIKey: NNPPCROKHWSYCR-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human recombinant COMT by microplate screening assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 389.77, ALogP 3.33, HBA 9, HBD 2, PSA 136.2, QED 0.25
Compound (SMILES): O=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C(F)(F)F
InChIKey: UCUHPRBZQBMMNA-MVBJNABHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 preincubated for 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 545.94, ALogP 4.29, HBA 5, HBD 1, PSA 89.54, QED 0.58
Compound (SMILES): O=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C1CC1
InChIKey: VAAPJDSRZCMKSZ-QCPUYCGNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 preincubated for 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518, ALogP 3.93, HBA 5, HBD 1, PSA 89.54, QED 0.65
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)cc1Br
InChIKey: AYWYSNRRZSYRTP-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4-tagged PPARalpha chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.52, ALogP 5.85, HBA 6, HBD 1, PSA 79.04, QED 0.25
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: ICDLMVIOEWJHKJ-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4-tagged PPARalpha chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 620.68, ALogP 4.18, HBA 9, HBD 1, PSA 156.32, QED 0.18
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIKey: FDVKBDSFZLFDDE-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4-tagged PPARalpha chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 593.68, ALogP 4.41, HBA 7, HBD 1, PSA 113.18, QED 0.27
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: NFIYYSBUCHTFNZ-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4-tagged PPARalpha chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 593.68, ALogP 4.41, HBA 7, HBD 1, PSA 113.18, QED 0.27
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(C3CCCCC3)nc2C(F)(F)F)cc1
InChIKey: GADKCLLVIQHXON-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 452.48, ALogP 3.97, HBA 5, HBD 2, PSA 85.25, QED 0.59
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(Cc3ccccc3)nc2C(F)(F)F)cc1
InChIKey: SGLMOWCZICJTQK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.46, ALogP 3.51, HBA 5, HBD 2, PSA 85.25, QED 0.48
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccc(Cl)cc3)nc2C(F)(F)F)cc1
InChIKey: NJZJNSBOGYALCY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 480.87, ALogP 4.1, HBA 5, HBD 2, PSA 85.25, QED 0.48
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccc(OCC)cc3)nc2C(F)(F)F)cc1
InChIKey: UVUUSQBAQOGVDC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 490.48, ALogP 3.85, HBA 6, HBD 2, PSA 94.48, QED 0.42
Compound (SMILES): C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: UQSFUQLWOVFBKX-OVBJLEGISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase1 after 15 mins by stopped flow carbon dioxide hydrase assay method
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 318.35, ALogP -1.43, HBA 7, HBD 5, PSA 142.11, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: FGIKBEHQPSXRFZ-LMLFDSFASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase1 after 15 mins by stopped flow carbon dioxide hydrase assay method
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 304.32, ALogP -1.82, HBA 7, HBD 5, PSA 142.11, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: FGIKBEHQPSXRFZ-CHWFTXMASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 304.32, ALogP -1.82, HBA 7, HBD 5, PSA 142.11, QED 0.44
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4cccc(Cl)c4)oc3C)c2)cc1
InChIKey: FONBZQATAUXFLY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccccc4)oc3C)c2)cc1
InChIKey: ZJBKZFWZBSITBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 486.52, ALogP 5.62, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(F)cc4)oc3C)c2)cc1
InChIKey: VKTPKSCHNKUPDR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 504.51, ALogP 5.76, HBA 6, HBD 1, PSA 102.1, QED 0.31
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(C(F)(F)F)c1)NO
InChIKey: ZOPUASBAPJLYBB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 332.32, ALogP 3.49, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(N)ccc2O3)cc2cn[nH]c12
InChIKey: IXLBIZAPYZDGEE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 391.43, ALogP 2.49, HBA 6, HBD 2, PSA 114.2, QED 0.66
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccnc2OC(C)C)O3)cc2cn[nH]c12
InChIKey: IYUFZPWAONKYPV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.5, ALogP 3.69, HBA 6, HBD 1, PSA 97.41, QED 0.68
Compound (SMILES): COc1nc(C)cc2c1C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)O2
InChIKey: ZWYRWHZIJAUHPE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 420.47, ALogP 3.22, HBA 6, HBD 1, PSA 97.41, QED 0.68
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccnc2OCC(C)C)O3)cc2cn[nH]c12
InChIKey: COTWEYOZKNFASL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 448.52, ALogP 3.94, HBA 6, HBD 1, PSA 97.41, QED 0.65
Compound (SMILES): COc1cc(O)c2c(c1C(=O)NCc1ccccc1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: DLJMJMNOTDIFTH-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 435.43, ALogP 2.85, HBA 7, HBD 3, PSA 122.16, QED 0.62
Compound (SMILES): COc1cccc(CNC(=O)N2C(=O)c3c(cc(O)c4c3OC3=CC(O)=C(C(C)=O)C(=O)[C@]34C)OC2OC)c1
InChIKey: KRPWDGUDIICZLF-SSYAZFEXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 536.49, ALogP 2.59, HBA 10, HBD 3, PSA 160.93, QED 0.48
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(CCN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIKey: NXRPRWZMYABEPP-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 544.62, ALogP 3.88, HBA 4, HBD 2, PSA 81.75, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)N2CCC(CCN3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1
InChIKey: VVWKTZGDVFHHDW-RUZDIDTESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 544.62, ALogP 3.88, HBA 4, HBD 2, PSA 81.75, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N2CCC(CCN3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: BDDMHAOYXLWHLH-RUZDIDTESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 544.62, ALogP 3.88, HBA 4, HBD 2, PSA 81.75, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
InChIKey: NCHIILHELXBAPW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 497.66, ALogP 2.43, HBA 7, HBD 0, PSA 95.52, QED 0.52
Compound (SMILES): CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(S(=O)(=O)N4CCCCC4)CC3)nc2)CC1
InChIKey: AOLJFWZJDVEKRK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 509.67, ALogP 2.57, HBA 7, HBD 0, PSA 95.52, QED 0.56
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)NC(C)C)CC3)cn2)CC1
InChIKey: AKGNFCPSDUTHKQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.64, ALogP 2.15, HBA 6, HBD 1, PSA 95.08, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)CC(C)C)CC3)cn2)CC1
InChIKey: KQDXJXBNFWWGIY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.65, ALogP 2.61, HBA 6, HBD 0, PSA 83.05, QED 0.56
Compound (SMILES): CCCC(=O)OC(C)OC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIKey: CATZELKZCWQOCF-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human recombinant COMT by microplate screening assay
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 403.8, ALogP 3.72, HBA 9, HBD 2, PSA 136.2, QED 0.24
Compound (SMILES): CC(C)C(N)C(=O)OCOC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIKey: BTJOOLLSNFXUAQ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human recombinant COMT by microplate screening assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.81, ALogP 2.51, HBA 10, HBD 3, PSA 162.22, QED 0.21
Compound (SMILES): O=C(OCc1coc(=O)o1)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
InChIKey: PJOJRTXYGCBIQQ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human recombinant COMT by microplate screening assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 387.71, ALogP 2.78, HBA 10, HBD 2, PSA 153.25, QED 0.3
Compound (SMILES): CN1CCN(c2ncnc3c2oc2ccc(Cl)cc23)CC1
InChIKey: VUWKQWOFKSEXGA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 302.76, ALogP 2.78, HBA 5, HBD 0, PSA 45.4, QED 0.69
Compound (SMILES): CC1CN(c2ncnc3c2oc2ccc(Cl)cc23)CCN1C
InChIKey: ROAFUVWVYBMBFK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 316.79, ALogP 3.17, HBA 5, HBD 0, PSA 45.4, QED 0.69
Compound (SMILES): CC1CN(c2ncnc3c2oc2ccc(Cl)cc23)CC(C)N1C
InChIKey: QHJWYUAMRUHBEJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.82, ALogP 3.56, HBA 5, HBD 0, PSA 45.4, QED 0.68
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncnc2c1oc1ccc(Cl)cc12
InChIKey: ZOXUBQNZEHLDQM-QWRGUYRKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 314.78, ALogP 2.92, HBA 5, HBD 0, PSA 45.4, QED 0.69
Compound (SMILES): CN1CC2CCC1CN2c1ncnc2c1oc1ccc(Cl)cc12
InChIKey: QQHWGWGTSDXWSQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 328.8, ALogP 3.31, HBA 5, HBD 0, PSA 45.4, QED 0.69
Compound (SMILES): CN1C2CCC1CN(c1ncnc3c1oc1ccc(Cl)cc13)C2
InChIKey: UHSBYBSNAGJIDG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 328.8, ALogP 3.31, HBA 5, HBD 0, PSA 45.4, QED 0.69
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4ccccn4)c4ccccc43)c(F)c1C2
InChIKey: QBSCPSQOMZFKGD-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 500.49, ALogP 1.98, HBA 7, HBD 2, PSA 118.33, QED 0.42
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1cc(F)c(NC(=O)Cn3c(=O)n(-c4ccccn4)c4ccccc43)cc1C2
InChIKey: DPZWFSFZJPJRKD-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 500.49, ALogP 1.98, HBA 7, HBD 2, PSA 118.33, QED 0.42
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1cc3nc(Cn4c(=O)n(-c5ccccn5)c5ccccc54)[nH]c3cc1C2
InChIKey: DMNRKPIFKROOMT-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 479.5, ALogP 2.13, HBA 7, HBD 2, PSA 117.91, QED 0.38
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3cccc(OCC)c3)nc2C(F)(F)F)cc1
InChIKey: PDEPDVKYOQSNRQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 490.48, ALogP 3.85, HBA 6, HBD 2, PSA 94.48, QED 0.42
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccn3)nc2C(F)(F)F)cc1
InChIKey: DVIVYBXEYFCOEC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 447.42, ALogP 2.84, HBA 6, HBD 2, PSA 98.14, QED 0.52
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3cccnc3)nc2C(F)(F)F)cc1
InChIKey: BLSCIUFNHZMMRP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 447.42, ALogP 2.84, HBA 6, HBD 2, PSA 98.14, QED 0.52
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccncc3)nc2C(F)(F)F)cc1
InChIKey: JNSNNDRHMRMJDW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 447.42, ALogP 2.84, HBA 6, HBD 2, PSA 98.14, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1
InChIKey: FGIKBEHQPSXRFZ-GWOFURMSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 304.32, ALogP -1.82, HBA 7, HBD 5, PSA 142.11, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: RMCYKIOWPVOBJX-LDMBFOFVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase1 after 15 mins by stopped flow carbon dioxide hydrase assay method
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 334.35, ALogP -2.45, HBA 8, HBD 6, PSA 162.34, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: RMCYKIOWPVOBJX-RMPHRYRLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase1 after 15 mins by stopped flow carbon dioxide hydrase assay method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 334.35, ALogP -2.45, HBA 8, HBD 6, PSA 162.34, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: RMCYKIOWPVOBJX-YBXAARCKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase1 after 15 mins by stopped flow carbon dioxide hydrase assay method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 334.35, ALogP -2.45, HBA 8, HBD 6, PSA 162.34, QED 0.35
Compound (SMILES): C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: UQSFUQLWOVFBKX-LTVFLDSHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase1 after 15 mins by stopped flow carbon dioxide hydrase assay method
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 318.35, ALogP -1.43, HBA 7, HBD 5, PSA 142.11, QED 0.46
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C(C)(C)C)cc4)oc3C)c2)cc1
InChIKey: IDHIDEDZMRDHGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 542.63, ALogP 6.92, HBA 6, HBD 1, PSA 102.1, QED 0.24
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)c2)cc1
InChIKey: MKYKWIGWLDLXHQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 562.62, ALogP 7.29, HBA 6, HBD 1, PSA 102.1, QED 0.19
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(N5CCOCC5)cc4)oc3C)c2)cc1
InChIKey: YOQQPFKATOJNLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 571.63, ALogP 5.46, HBA 8, HBD 1, PSA 114.57, QED 0.26
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C#N)cc4)oc3C)c2)cc1
InChIKey: LDOTVBJQMMQROS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 511.53, ALogP 5.49, HBA 7, HBD 1, PSA 125.89, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(COc3cccc(CN(CC(=O)O)C(=O)Oc4ccc(C)cc4)c3)c(C)o2)cc1
InChIKey: FFHBRHCAYNKEBM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.55, ALogP 5.63, HBA 7, HBD 1, PSA 111.33, QED 0.29
Compound (SMILES): COc1nccc2c1C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)O2
InChIKey: INARGIQAACJYMF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 406.44, ALogP 2.92, HBA 6, HBD 1, PSA 97.41, QED 0.7
Compound (SMILES): CCOc1nccc2c1C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)O2
InChIKey: QGSUKXQLNOLGQI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.47, ALogP 3.31, HBA 6, HBD 1, PSA 97.41, QED 0.7
Compound (SMILES): Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3c(ccnc3OC(C)C)O4)cc12
InChIKey: CJQMOIBIIDORDY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.52, ALogP 4, HBA 6, HBD 1, PSA 97.41, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)N2C(=O)c3c(cc(O)c4c3OC3=CC(O)=C(C(C)=O)C(=O)[C@]34C)OC2OC)cc1
InChIKey: FIJFLCOQYCCFDW-SSYAZFEXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 536.49, ALogP 2.59, HBA 10, HBD 3, PSA 160.93, QED 0.48
Compound (SMILES): COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccccc1[N+](=O)[O-])OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
InChIKey: PUJIDWAOUZNFCG-FXDYGKIASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 551.46, ALogP 2.49, HBA 11, HBD 3, PSA 194.84, QED 0.28
Compound (SMILES): COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc([N+](=O)[O-])c1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
InChIKey: SIPJENGYWFHSAQ-FXDYGKIASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 551.46, ALogP 2.49, HBA 11, HBD 3, PSA 194.84, QED 0.28
Compound (SMILES): CCc1ccc(C(=O)N2CCC(CCN3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: PPWKTPLMIHJMGU-AREMUKBSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 558.65, ALogP 4.13, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CCCc1ccc(C(=O)N2CCC(CCN3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: DTMHFZMZLHWKDZ-HHHXNRCGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 572.67, ALogP 4.52, HBA 4, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)NC(C)(C)C)CC3)cn2)CC1
InChIKey: KFTQZCZUPNYDBE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.66, ALogP 2.54, HBA 6, HBD 1, PSA 95.08, QED 0.64
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)CC(C)(C)C)CC3)cn2)CC1
InChIKey: ZKIFREPYTWDDPC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 480.68, ALogP 3, HBA 6, HBD 0, PSA 83.05, QED 0.57
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)NC4CCCCC4)CC3)cn2)CC1
InChIKey: UWZMWQPVUDFMAB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.7, ALogP 3.08, HBA 6, HBD 1, PSA 95.08, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)C(F)F)CC3)cn2)CC1
InChIKey: YYUKEXGSOFPCPC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 460.55, ALogP 1.83, HBA 6, HBD 0, PSA 83.05, QED 0.59
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC
InChIKey: MXIOGEZGIZYSII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 499.57, ALogP 4.39, HBA 7, HBD 0, PSA 83.01, QED 0.37
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCS(=O)(=O)CC5)cc4)c3n2)cc(OC)c1OC
InChIKey: GQGMGPZPVHWSRC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 547.63, ALogP 3.79, HBA 8, HBD 0, PSA 107.92, QED 0.34
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)cc(OC)c1OC
InChIKey: HLGHAHZUUARNCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 519.62, ALogP 4.22, HBA 8, HBD 0, PSA 90.85, QED 0.36
Compound (SMILES): CC(O)C1(C)Cc2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C1
InChIKey: BOXWNEZQGRBMFD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep placental cotyledens COX2 assessed as PGE2 level by EIA
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 348.35, ALogP 2.07, HBA 7, HBD 7, PSA 141.61, QED 0.39
Compound (SMILES): COc1cc2c(c(O)c1O)-c1c(cc(OC)c(O)c1O)CC(C)(C(C)O)C2
InChIKey: ZFQNFMQTEKLASN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX-mediated LTB4 production in stimulated human neutrophile granulocytes after 10 mins by EIA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 376.41, ALogP 2.68, HBA 7, HBD 5, PSA 119.61, QED 0.52
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)(C(C)I)C2
InChIKey: JAHZIXROXGDIMP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX-mediated LTB4 production in stimulated human neutrophile granulocytes after 10 mins by EIA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 542.41, ALogP 5.33, HBA 6, HBD 0, PSA 55.38, QED 0.35
Compound (SMILES): Clc1ccc2oc3c(N4CCN5CCCC5C4)ncnc3c2c1
InChIKey: XLTVUPLBQNWVCV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 328.8, ALogP 3.31, HBA 5, HBD 0, PSA 45.4, QED 0.69
Compound (SMILES): CN(C)C1CCN(c2ncnc3c2oc2ccc(Cl)cc23)C1
InChIKey: JCBZBASAERQUKE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 316.79, ALogP 3.17, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): CNC1CCN(c2ncnc3c2oc2ccc(Cl)cc23)C1
InChIKey: FPSQDZNIPDQGKA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 302.77, ALogP 2.83, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): CN[C@@H]1CCN(c2ncnc3c2oc2ccc(Cl)cc23)C1
InChIKey: FPSQDZNIPDQGKA-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 302.77, ALogP 2.83, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): CN[C@H]1CCN(c2ncnc3c2oc2ccc(Cl)cc23)C1
InChIKey: FPSQDZNIPDQGKA-JTQLQIEISA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 302.77, ALogP 2.83, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): NC1CCN(c2ncnc3c2oc2ccc(Cl)cc23)C1
InChIKey: AWMDLMLCVFXVMN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 288.74, ALogP 2.57, HBA 5, HBD 1, PSA 68.18, QED 0.75
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1cc3nc(Cn4c(=O)n(-c5ccccn5)c5ccccc54)oc3cc1C2
InChIKey: QEWNBTDBFADXMF-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 480.48, ALogP 2.4, HBA 8, HBD 1, PSA 115.26, QED 0.4
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1cc3ncc(Cn4c(=O)n(-c5ccccn5)c5ccccc54)nc3cc1C2
InChIKey: CAJFPJMWJFYMRU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 491.51, ALogP 2.2, HBA 8, HBD 1, PSA 115.01, QED 0.39
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3O)nc2C(F)(F)F)cc1
InChIKey: YFNFMTRDIYICCU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 462.43, ALogP 3.16, HBA 6, HBD 3, PSA 105.48, QED 0.45
Compound (SMILES): CCOc1ccc(C(=O)N[C@H](CO)CNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1
InChIKey: AHZBLWURQMZRCN-INIZCTEOSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.46, ALogP 2.81, HBA 6, HBD 3, PSA 105.48, QED 0.44
Compound (SMILES): CCOc1ccc(C(=O)N[C@@H](CO)CNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1
InChIKey: AHZBLWURQMZRCN-MRXNPFEDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.46, ALogP 2.81, HBA 6, HBD 3, PSA 105.48, QED 0.44
Compound (SMILES): CCOc1ccc(C(=O)NC[C@@H](CO)NC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1
InChIKey: HKJHEYNVXJRHGM-INIZCTEOSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.46, ALogP 2.81, HBA 6, HBD 3, PSA 105.48, QED 0.44
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C)cc4)oc3C)c2)cc1
InChIKey: QQURUBZIWQUADK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 500.55, ALogP 5.93, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C(C)C)cc4)oc3C)c2)cc1
InChIKey: OLZIRYIUFPHXPU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 528.61, ALogP 6.75, HBA 6, HBD 1, PSA 102.1, QED 0.24
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C(F)(F)F)cc4)oc3C)c2)cc1
InChIKey: GLBHSLFQNFPRMJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 554.52, ALogP 6.64, HBA 6, HBD 1, PSA 102.1, QED 0.25
Compound (SMILES): COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccc([N+](=O)[O-])cc1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
InChIKey: QBEQXCDAVWHQIC-FXDYGKIASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 551.46, ALogP 2.49, HBA 11, HBD 3, PSA 194.84, QED 0.28
Compound (SMILES): COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccccc1Cl)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
InChIKey: LXENAXHSKPGZPE-FXDYGKIASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 540.91, ALogP 3.24, HBA 9, HBD 3, PSA 151.7, QED 0.5
Compound (SMILES): COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc(Cl)c1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
InChIKey: XNBNGFBDGXWMAT-FXDYGKIASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 540.91, ALogP 3.24, HBA 9, HBD 3, PSA 151.7, QED 0.5
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3)CC2)C1
InChIKey: SLAGVDVFVOTFNB-HSZRJFAPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 (receptor)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.58, ALogP 2.08, HBA 5, HBD 2, PSA 84.99, QED 0.55
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(CCN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIKey: DTZPLHILMRPRLI-HSZRJFAPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 545.61, ALogP 2.39, HBA 5, HBD 2, PSA 84.99, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)N2CCN(CCN3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1
InChIKey: NVHAHTZSEKLNOR-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 545.61, ALogP 2.39, HBA 5, HBD 2, PSA 84.99, QED 0.53
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)c4ccco4)CC3)cn2)CC1
InChIKey: JHFKKMFMYPSKOV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.6, ALogP 2.47, HBA 7, HBD 0, PSA 96.19, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)N4CCOCC4)CC3)cn2)CC1
InChIKey: PNLYWRXTTZTKPC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.65, ALogP 1.49, HBA 7, HBD 0, PSA 95.52, QED 0.57
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)Nc4ccc(C(C)C)cc4)CC3)cn2)CC1
InChIKey: ZCLFJHMMUILSLE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 543.73, ALogP 4.39, HBA 6, HBD 1, PSA 95.08, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(OC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
InChIKey: MSBKDDLMQUUQDX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor expressed in CHO-K1 cells co-transfected with 6CRE-Luc after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 440.57, ALogP 1.94, HBA 7, HBD 0, PSA 92.28, QED 0.67
Compound (SMILES): COc1cc(-c2cnc3cc(C)cc(-c4ccc(CC(=O)N5CCS(=O)(=O)CC5)cc4)c3n2)cc(OC)c1OC
InChIKey: QVRUUIVCOVCNGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.66, ALogP 4.1, HBA 8, HBD 0, PSA 107.92, QED 0.33
Compound (SMILES): COc1cc(-c2cnc3cc(F)cc(-c4ccc(CC(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC
InChIKey: JAWKHVZHKTWGST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 517.56, ALogP 4.53, HBA 7, HBD 0, PSA 83.01, QED 0.36
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC
InChIKey: OULZBAGEWRZSEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 485.54, ALogP 4.46, HBA 7, HBD 0, PSA 83.01, QED 0.4
Compound (SMILES): CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC
InChIKey: GQNZGCARKRHPOH-RQIKCTSVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 898.05, ALogP 3.91, HBA 18, HBD 1, PSA 218.19, QED 0.15