lovingscience/chembl-v37-raw-activities huggingface dataset:
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow carbon dioxide hydrase assay method
Measurement: Ki = 18 nM (pChEMBL 7.75)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow carbon dioxide hydrase assay method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow carbon dioxide hydrase assay method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow carbon dioxide hydrase assay method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 20.1 nM (pChEMBL 7.699999809265137)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 3445 nM (pChEMBL 5.460000038146973)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 1124 nM (pChEMBL 5.949999809265137)
Descriptors: MW 516.55, ALogP 5.63, HBA 7, HBD 1, PSA 111.33, QED 0.29
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.52, ALogP 4, HBA 6, HBD 1, PSA 97.41, QED 0.65
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC
InChIKey: MXIOGEZGIZYSII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 519.62, ALogP 4.22, HBA 8, HBD 0, PSA 90.85, QED 0.36
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: Inverse agonist activity at human histamine H4 receptor assessed as inhibition of [35S]GTPgammaS binding after 15 mins by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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: Inverse agonist activity at human histamine H4 receptor assessed as inhibition of [35S]GTPgammaS binding after 15 mins by scintillation proximity assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 302.77, ALogP 2.83, HBA 5, HBD 1, PSA 54.19, QED 0.79
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 462.43, ALogP 3.16, HBA 6, HBD 3, PSA 105.48, QED 0.45
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 684 nM (pChEMBL 6.170000076293945)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 554.52, ALogP 6.64, HBA 6, HBD 1, PSA 102.1, QED 0.25
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of dopamine D4 (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: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 545.61, ALogP 2.39, HBA 5, HBD 2, PSA 84.99, QED 0.53
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 101 nM (pChEMBL 7)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components 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
Compound (SMILES): CNC1CN(c2ncnc3c2oc2ccc(Cl)cc23)C1
InChIKey: OYMJTEMKKMATMC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inverse agonist activity at human histamine H4 receptor assessed as inhibition of [35S]GTPgammaS binding after 15 mins by scintillation proximity assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 288.74, ALogP 2.44, HBA 5, HBD 1, PSA 54.19, QED 0.78
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4C(=O)CCc5ccccc54)nc3cc1C2
InChIKey: YXAAGFHRLUCKJU-VWLOTQADSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.48, ALogP 2.73, HBA 4, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): O=C1CCc2ccccc2N1Cc1ccc2cc3c(cc2n1)C[C@@]1(C3)C(=O)Nc2ncccc21
InChIKey: GCWWLFCJNPWAEP-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 446.51, ALogP 4.1, HBA 4, HBD 1, PSA 75.19, QED 0.5
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(Cn4c(=O)n5c6c(cccc64)NC(=O)C5)nc3cc1C2
InChIKey: NIDRSUIUJBMPLL-VWLOTQADSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 468.47, ALogP 1.37, HBA 7, HBD 2, PSA 118.33, QED 0.43
Compound (SMILES): CCOc1cccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)c1
InChIKey: GDQGNDISNUUYPE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 446.43, ALogP 3.45, HBA 5, HBD 2, PSA 85.25, QED 0.52
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCCCC2)c1
InChIKey: VJLLKKNPFAWXSC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 512.99, ALogP 6.24, HBA 6, HBD 1, PSA 102.1, QED 0.36
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCCC2)c1
InChIKey: JBCVQQAMZPGYCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 1482 nM (pChEMBL 5.829999923706055)
Descriptors: MW 498.96, ALogP 5.85, HBA 6, HBD 1, PSA 102.1, QED 0.39
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCC2)c1
InChIKey: DBKTZXWSVJBIFZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 484.94, ALogP 5.46, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OCC2CC2)c1
InChIKey: LCGZOVMJVMQILM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 484.94, ALogP 5.32, HBA 6, HBD 1, PSA 102.1, QED 0.42
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CC#N)c1O
InChIKey: FFXAXBWNIHNCFR-AWNIVKPZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.22, ALogP 0.67, HBA 7, HBD 2, PSA 137.85, QED 0.46
Compound (SMILES): Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccccc2)n1
InChIKey: YHVWXXWLRGWNEE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 325.42, ALogP 4.85, HBA 3, HBD 1, PSA 43.84, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIKey: YCLYXZNWHAWIQN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 389.89, ALogP 5.51, HBA 4, HBD 1, PSA 53.07, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)N2CCN(CCN3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: ZKGKTICIIGFEPN-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 545.61, ALogP 2.39, HBA 5, HBD 2, PSA 84.99, QED 0.53
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccc(F)cc3)CC2)C1
InChIKey: RBXZKCFVNNEGGD-HSZRJFAPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 549.57, ALogP 2.22, HBA 5, HBD 2, PSA 84.99, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3Cl)CC2)C1
InChIKey: HTXMSBSZASVVFP-OAQYLSRUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of dopamine D4 (receptor)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.02, ALogP 2.74, HBA 5, HBD 2, PSA 84.99, QED 0.51
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccc(-n3cncn3)cc2)ncnc1N1CCC(Sc2ccccn2)CC1
InChIKey: XPABZYFJCKZPIF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor by cAMP mobilization assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 475.54, ALogP 3.87, HBA 11, HBD 1, PSA 127.79, QED 0.31
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)cc4)c3n2)cc(OC)c1OC
InChIKey: WLUISUFZNRYUDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.56, ALogP 4.82, HBA 7, HBD 0, PSA 65.94, QED 0.38
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(C)c4)c3n2)cc(OC)c1OC
InChIKey: GIEHCMJOLMYDLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 485.58, ALogP 5.13, HBA 7, HBD 0, PSA 65.94, QED 0.36
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(C(=O)N5CCOCC5)c(C)c4)c3n2)cc(OC)c1OC
InChIKey: BUNXZYXBVGVIPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.57, ALogP 4.77, HBA 7, HBD 0, PSA 83.01, QED 0.38
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(F)c4)c3n2)cc(OC)c1OC
InChIKey: CSIZOJIMVWNMST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.55, ALogP 4.96, HBA 7, HBD 0, PSA 65.94, QED 0.36
Compound (SMILES): O=C1Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc(c32)N1
InChIKey: RHLIRPJERFVMBK-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 488.51, ALogP 2.74, HBA 7, HBD 2, PSA 110.91, QED 0.4
Compound (SMILES): CN1C(=O)Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)NC(=O)N3C)c3cccc1c32
InChIKey: NESIWEIPQDJTFW-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 482.5, ALogP 1.39, HBA 7, HBD 1, PSA 109.54, QED 0.43
Compound (SMILES): CN1C(=O)Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc1c32
InChIKey: GPGDUEJARULTDS-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 502.53, ALogP 2.76, HBA 7, HBD 1, PSA 102.12, QED 0.4
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4CC5CC(=O)Nc6cccc4c65)nc3cc1C2
InChIKey: BKBXKZHHJMLDJU-KKFPZRRJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 453.5, ALogP 2.7, HBA 5, HBD 2, PSA 94.64, QED 0.58
Compound (SMILES): Cl.O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(-n2cccn2)cc1
InChIKey: VRQBMCXBIWAJIL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 468.44, ALogP 3.24, HBA 6, HBD 2, PSA 93.84, QED 0.41
Compound (SMILES): O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(Cl)cn1
InChIKey: KDQAPKJRHLBWJB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 437.81, ALogP 3.1, HBA 5, HBD 2, PSA 88.91, QED 0.58
Compound (SMILES): O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(Cl)nc1
InChIKey: KREKZWAPZKPSCR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.81, ALogP 3.1, HBA 5, HBD 2, PSA 88.91, QED 0.46
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cn1
InChIKey: PBFHWAXLKCTDCS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 447.42, ALogP 2.84, HBA 6, HBD 2, PSA 98.14, QED 0.52
Compound (SMILES): CCCOC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIKey: GAVIDKXVNZRKJH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 1257 nM (pChEMBL 5.900000095367432)
Descriptors: MW 472.93, ALogP 5.32, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIKey: UJIBXDMNCMEJAY-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 444.87, ALogP 4.54, HBA 6, HBD 1, PSA 102.1, QED 0.54
Compound (SMILES): COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccco1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
InChIKey: NEHYALXUSWVOLY-XMMISQBUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPARgamma assessed as transcriptional activity
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 496.43, ALogP 2.18, HBA 10, HBD 3, PSA 164.84, QED 0.53
Compound (SMILES): CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIKey: MFVREGCSTSILCV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 445.99, ALogP 7.07, HBA 4, HBD 1, PSA 53.07, QED 0.28
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3F)CC2)C1
InChIKey: RMNQHMQKUFGTQZ-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 (receptor)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 549.57, ALogP 2.22, HBA 5, HBD 2, PSA 84.99, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3cc(F)ccc3F)CC2)C1
InChIKey: QIBDSCJTWMYQTC-OAQYLSRUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of dopamine D4 (receptor)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.56, ALogP 2.36, HBA 5, HBD 2, PSA 84.99, QED 0.48
Compound (SMILES): CC(CN1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: ZMXNGPQNWZCZQM-PIFIWZBESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 545.61, ALogP 2.47, HBA 5, HBD 2, PSA 84.99, QED 0.53
Compound (SMILES): COc1ccc(OCc2ccccc2)c(CCCNC(C)=O)c1
InChIKey: ZZVSKYNWAZXNJL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.04705 nM (pChEMBL 10.329999923706055)
Descriptors: MW 313.4, ALogP 3.34, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): COc1ccc(O)c(CCCNC(C)=O)c1
InChIKey: OMOWUWLCRNGXCM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 223.27, ALogP 1.47, HBA 3, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)cc4C)c3n2)cc(OC)c1OC
InChIKey: BJKIDAJALFVMDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 485.58, ALogP 5.13, HBA 7, HBD 0, PSA 65.94, QED 0.36
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)cc4F)c3n2)cc(OC)c1OC
InChIKey: QGHDWXGDKDWKGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.55, ALogP 4.96, HBA 7, HBD 0, PSA 65.94, QED 0.36
Compound (SMILES): Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CCN(C)CC1
InChIKey: BUYQNLCSZXGAEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 569.73, ALogP 3.89, HBA 7, HBD 0, PSA 86.71, QED 0.36
Compound (SMILES): Cc1cc(-c2cccc3ncc(-c4ccc(C(=O)N5CCOCC5)c(C)c4)nc23)ccc1CN1CCOCC1
InChIKey: QTMBJAFKWNRRDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 522.65, ALogP 4.89, HBA 6, HBD 0, PSA 67.79, QED 0.37
Compound (SMILES): CN1CCN(c2nc(C(F)(F)F)nc3c2oc2ccc(Cl)cc23)CC1
InChIKey: UUCRANZICWLCDT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inverse agonist activity at human histamine H4 receptor assessed as inhibition of [35S]GTPgammaS binding after 15 mins by scintillation proximity assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 370.76, ALogP 3.8, HBA 5, HBD 0, PSA 45.4, QED 0.65
Compound (SMILES): O=C1CC2CN(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc(c32)N1
InChIKey: QPMNQIHFIPFQSE-CFLNXXHPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 473.54, ALogP 4.06, HBA 5, HBD 2, PSA 87.22, QED 0.46
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4CC5(C)CC(=O)Nc6cccc4c65)nc3cc1C2
InChIKey: BPFRJWCFOHDGJV-GEVKEYJPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 467.53, ALogP 2.87, HBA 5, HBD 2, PSA 94.64, QED 0.57
Compound (SMILES): CC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)C(=O)Nc3ncccc31)C2
InChIKey: POPMFYTWOQSHIL-BDCODIICSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 487.56, ALogP 4.24, HBA 5, HBD 2, PSA 87.22, QED 0.44
Compound (SMILES): CCC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)C(=O)NC(=O)N1C)C2
InChIKey: YTNSSBQNYOFYGN-CPRJBALCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in human HEK293 cells coexpressing human RAMP1 assessed as Inhibition of CGRP-induced cAMP production
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 481.56, ALogP 3.26, HBA 5, HBD 2, PSA 94.64, QED 0.56
Compound (SMILES): O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(OCC(F)(F)F)nc1
InChIKey: QQBSDNDBBQAJAF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 501.39, ALogP 3.39, HBA 6, HBD 2, PSA 98.14, QED 0.36
Compound (SMILES): Cc1cn([C@H]2C[C@H](NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: MZDLFVKFDHPYOO-BFHYXJOUSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 478.88, ALogP 2.15, HBA 6, HBD 4, PSA 108.38, QED 0.5
Compound (SMILES): Cc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3cccc4cn[nH]c34)CC1)O2
InChIKey: CHEUTPWOLURCHV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.46, ALogP 3.82, HBA 4, HBD 1, PSA 75.29, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cccc4cn[nH]c34)CC1)O2
InChIKey: IKCMGTBANLMNNP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 375.43, ALogP 3.51, HBA 4, HBD 1, PSA 75.29, QED 0.71
Compound (SMILES): O=C1CC2(CCN(C(=O)c3cccc4cn[nH]c34)CC2)Oc2ccc(Cl)cc21
InChIKey: TZJNQOJLXSHROC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 395.85, ALogP 3.86, HBA 4, HBD 1, PSA 75.29, QED 0.68
Compound (SMILES): COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc12)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
InChIKey: WGABJRKLOKEWKR-BDCODIICSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 556.53, ALogP 3.74, HBA 9, HBD 3, PSA 151.7, QED 0.41
Compound (SMILES): N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIKey: CERJQPWNRISSQS-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.95, ALogP 6.18, HBA 5, HBD 1, PSA 76.86, QED 0.33
Compound (SMILES): CCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1
InChIKey: XQBNJCIXEUWCLY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.52, ALogP 4.99, HBA 4, HBD 2, PSA 72.94, QED 0.45
Compound (SMILES): CC(CN1CCN(C(=O)c2ccccc2)CC1)N1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: FPRIQQJLAIFZQG-PIFIWZBESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 545.61, ALogP 2.47, HBA 5, HBD 2, PSA 84.99, QED 0.53
Compound (SMILES): CCC(CN1CCN(C(=O)c2ccccc2)CC1)N1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: CTXCLYPEULYDKG-IKOFQBKESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.63, ALogP 2.86, HBA 5, HBD 2, PSA 84.99, QED 0.49
Compound (SMILES): CCC(CN1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: NHIVXANMOMOPQC-IKOFQBKESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.63, ALogP 2.86, HBA 5, HBD 2, PSA 84.99, QED 0.49
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIKey: OWVQWEHJNRKTSY-YJIDBOMVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 655.8, ALogP 3.94, HBA 10, HBD 2, PSA 128.29, QED 0.39
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2C3CCC2COC3)n1
InChIKey: DOIHBCAHVZCZBV-BQEUZBSESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 627.75, ALogP 3.16, HBA 10, HBD 2, PSA 128.29, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc(N2CCNCC2)cc1
InChIKey: OLSXUWDWUPKCRO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 597.72, ALogP 3.33, HBA 10, HBD 3, PSA 120.01, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(N5C6CCC5COC6)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: YVBGWYMZUVOVAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 625.78, ALogP 3.67, HBA 10, HBD 2, PSA 111.22, QED 0.4
Compound (SMILES): CN(C)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5CCC4COC5)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIKey: JVGONGAUWGLLLU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 570.7, ALogP 3.98, HBA 9, HBD 2, PSA 107.98, QED 0.44
Compound (SMILES): CNCc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5CCC4COC5)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIKey: QIXLGRGBODTYKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 556.67, ALogP 3.64, HBA 9, HBD 3, PSA 116.77, QED 0.4
Compound (SMILES): CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5CCC4COC5)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIKey: FZPTZJXAPPIMHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 600.72, ALogP 3.86, HBA 10, HBD 2, PSA 117.21, QED 0.38
Compound (SMILES): CN1CCN(CCOc2ccc(NC(=O)Nc3ccc(-c4nc(N5C6CCC5COC6)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: NCMPMDQMBRJTPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 655.8, ALogP 3.54, HBA 11, HBD 2, PSA 120.45, QED 0.35
Compound (SMILES): O=C(Nc1ccc(OCCN2CCCC2)cc1)Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1
InChIKey: KUARKKJFJBPZHD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 626.76, ALogP 4.39, HBA 10, HBD 2, PSA 117.21, QED 0.35
Compound (SMILES): O=C(Nc1ccc(OCCO)cc1)Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1
InChIKey: JIYAJGRQHOMQIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 573.65, ALogP 3.29, HBA 10, HBD 3, PSA 134.2, QED 0.37
Compound (SMILES): Fc1ccc(-c2n[nH]c(C3CCCNC3)c2-c2ccncc2)cc1
InChIKey: ZHXVDAZDTCKPLN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 322.39, ALogP 3.74, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): CN1CCCC(c2[nH]nc(-c3ccc(F)cc3)c2-c2ccncc2)C1
InChIKey: XXJGIBBSKLJZNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.41, ALogP 4.09, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): COc1ccc(OC)c(CCCNC(C)=O)c1
InChIKey: JFAQPXCGWLODGO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 237.3, ALogP 1.77, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCOc1ccc(OC)cc1CCCNC(C)=O
InChIKey: GTXCCVOUHCBPES-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 251.33, ALogP 2.16, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): CCCOc1ccc(OC)cc1CCCNC(C)=O
InChIKey: WEZUVBIENKYWSC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 265.35, ALogP 2.55, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): COc1ccc(OCCc2ccccc2)c(CCCNC(C)=O)c1
InChIKey: UCADQOYFJAOPEB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 327.42, ALogP 3.39, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): COc1ccc(COc2ccc(OC)cc2CCCNC(C)=O)cc1
InChIKey: RLVPHFBUVJEKFI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 343.42, ALogP 3.35, HBA 4, HBD 1, PSA 56.79, QED 0.71
Compound (SMILES): Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(F)c4)c3n2)ccc1C(=O)N1CCOCC1
InChIKey: PDNNOFTUQUSMHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 526.61, ALogP 4.72, HBA 6, HBD 0, PSA 67.79, QED 0.38
Compound (SMILES): Cc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)ccc1C(=O)N1CCOCC1
InChIKey: GBRGJHQHNKMEPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 544.6, ALogP 4.86, HBA 6, HBD 0, PSA 67.79, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1
InChIKey: LBZZVBOHWAZYRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant GST tagged JAK2 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 515.61, ALogP 4.83, HBA 6, HBD 0, PSA 44.73, QED 0.38
Compound (SMILES): c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)[C@H]3CCCc4cccnc43)cc2)nc1
InChIKey: YPTODVXKEJXEET-LJAQVGFWSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of radiolabeled MIP1alpha from CCR1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.64, ALogP 5.72, HBA 5, HBD 2, PSA 69.73, QED 0.28
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1
InChIKey: POXFWGOYGQTRMD-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inverse agonist activity at human histamine H4 receptor assessed as inhibition of [35S]GTPgammaS binding after 15 mins by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 317.78, ALogP 2.41, HBA 6, HBD 2, PSA 80.21, QED 0.76
Compound (SMILES): CN[C@H]1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1
InChIKey: POXFWGOYGQTRMD-VIFPVBQESA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 317.78, ALogP 2.41, HBA 6, HBD 2, PSA 80.21, QED 0.76