lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: VVYMBKMZCNOTEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 360.48, ALogP 3.75, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: HOEQKFRDLOUDDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 361.47, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CCCC(C)NS(=O)(=O)c1ccc(C)cc1
InChIKey: ODMWZCBRHGGIGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of CA-1 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 241.36, ALogP 2.46, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: SWOITTWWCRUZRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of CA-1 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.33, ALogP 2.69, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nncs2)cc1
InChIKey: OJSIBCVIMJNEPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 368.48, ALogP 2.6, HBA 6, HBD 1, PSA 92.26, QED 0.77
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: ZFVVCDUGNZUROZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 394.92, ALogP 4.4, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: ALEMMLGEOXVXAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 394.92, ALogP 4.4, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: ZRDFCKONTVQAEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.48, ALogP 3.66, HBA 5, HBD 1, PSA 109.62, QED 0.51
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIKey: YVLKZDGETCKFNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 405.48, ALogP 3.66, HBA 5, HBD 1, PSA 109.62, QED 0.51
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: UATOAAYTUTXGEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 375.49, ALogP 3.33, HBA 4, HBD 2, PSA 92.5, QED 0.69
Compound (SMILES): O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1
InChIKey: IDUYJRXRDSPPRC-NRFANRHFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 527.4, ALogP 4.63, HBA 7, HBD 1, PSA 85.95, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2c3ccccc3Oc3ccccc32)cc1
InChIKey: OZCQEUZTOAAWDK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMA4
Assay: Inhibition of mouse FFA4 receptor expressed in U2OS cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 351.43, ALogP 4.17, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat FFA1 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: BHCQEPSHDIRJTJ-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human BCL-xL overexpressed in mouse FDC-P1 cells assessed as cell viability after 24 hrs by Cell Titer Glo assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 942.55, ALogP 8.04, HBA 11, HBD 2, PSA 128.36, QED 0.09
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2[nH]c(=O)ccc2c1)NO
InChIKey: LMKXBBIZQUFLCC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 331.37, ALogP 2.31, HBA 4, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2c(c1)CCC(=O)N2)NO
InChIKey: HXDYRFDOQYZPBS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 333.39, ALogP 2.36, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc21
InChIKey: URLZAKMTSXZUEP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 361.44, ALogP 3.09, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc2[nH]c(=O)ccc2c1)NO
InChIKey: UFTSJQJNTKASLO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 331.37, ALogP 1.71, HBA 4, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc2c(c1)CCC(=O)N2)NO
InChIKey: ITSLNGBJYKFUFZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 333.39, ALogP 1.76, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NCCCCCCC(=O)NO)cc21
InChIKey: OEQQELYWLWKXKU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 361.44, ALogP 2.49, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1
InChIKey: LJZUXAFCLNDUEH-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human BCL-xL overexpressed in mouse FDC-P1 cells assessed as cell viability after 24 hrs by Cell Titer Glo assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 944.52, ALogP 6.83, HBA 13, HBD 2, PSA 154.14, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC([S@@+]([O-])c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: HLFFHNOYYAYEOQ-MQCLMNOVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human BCL-xL overexpressed in mouse FDC-P1 cells assessed as cell viability after 24 hrs by Cell Titer Glo assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 975.6, ALogP 8.49, HBA 11, HBD 2, PSA 148.18, QED 0.07
Compound (SMILES): N#CC1(Cc2ccccc2-c2ccc(Cl)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIKey: UQEJYLDSUXJKJB-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human BCL-xL overexpressed in mouse FDC-P1 cells assessed as cell viability after 24 hrs by Cell Titer Glo assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 966.57, ALogP 9.07, HBA 11, HBD 2, PSA 148.91, QED 0.09
Compound (SMILES): Cc1ccncc1-c1cc(F)c2c(c1)CCc1nnc(C)n1-2
InChIKey: SJOFEHGUJFUHSO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing human CYP17 and NADPH-P450 reductase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.33, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(CCS(=O)(=O)CC4)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: JQFYVJPIAXFVPK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 643.9, ALogP 5.81, HBA 7, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1C
InChIKey: QLKWBZGQDXUAPZ-WGSAOQKQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 596.22, ALogP 5.95, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1Cl
InChIKey: YVMQUIHDHWLADX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused human RORa expressed in HEK293 cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 462.9, ALogP 5.01, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of human adrenergic beta2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C#N)c3)c(Oc3ccc(Cl)cc3C(F)(F)F)s2)cc1
InChIKey: WXIRSECPLCRIQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 606.05, ALogP 7.12, HBA 7, HBD 1, PSA 109.15, QED 0.23
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIKey: REZIDSMJLKSTKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.98, ALogP 6.33, HBA 4, HBD 2, PSA 86.92, QED 0.33
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OSGCBACAAGSGET-JHKIWVEHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Displacement of radioligand from rat KISS1R transfected in CHO cells
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1204.36
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZCKPSFMOAQTUJF-GIDHEQBZSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Displacement of radioligand from rat KISS1R transfected in CHO cells
Measurement: Ki = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 1242.41
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GMPDKZHBWSZMLZ-OKAKWAGCSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Displacement of radioligand from rat KISS1R transfected in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1161.34
Compound (SMILES): CC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZONABCAFAASFGI-JDYXPTCVSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Displacement of radioligand from rat KISS1R transfected in CHO cells
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1213.41
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BDPDXFSIFWZPCE-PHOVXGMNSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Displacement of radioligand from rat KISS1R transfected in CHO cells
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 1298.47
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C1CC1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ROUIGZVDXBTXSV-XKULFVCRSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Displacement of radioligand from rat KISS1R transfected in CHO cells
Measurement: Ki = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 1324.51
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OQYKQZMXBNQVCH-UUVQMPJPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Displacement of radioligand from rat KISS1R transfected in CHO cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1260.42
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YBPFGXOEWSSHEJ-YHWWVESDSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Displacement of radioligand from rat KISS1R transfected in CHO cells
Measurement: Ki = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 1259.44
Compound (SMILES): Cn1c(-c2cn([C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: OXLSSSLDAPCKMJ-DSKKVCCRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.47, ALogP 0.52, HBA 11, HBD 4, PSA 151.57, QED 0.32
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(N)ccn23)n1
InChIKey: BVOXXCFSYHFTLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.4, ALogP 3.3, HBA 7, HBD 1, PSA 81.99, QED 0.45
Compound (SMILES): C#Cc1ccn2c(-c3ccnc(SC)n3)c(-c3ccc(F)cc3)nc2n1
InChIKey: SGCIIARCCWAUSQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.41, ALogP 3.7, HBA 6, HBD 0, PSA 55.97, QED 0.32
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(-c4cn(CC(=O)[O-])nn4)ccn23)n1.[Na+]
InChIKey: CWJBAPFHGXBIMX-UHFFFAOYSA-M
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.47, ALogP 3.06, HBA 10, HBD 1, PSA 123.98, QED 0.3
Compound (SMILES): CCOP(=O)(CCn1cc(-c2ccn3c(-c4ccnc(SC)n4)c(-c4ccc(F)cc4)nc3n2)nn1)OCC
InChIKey: FBUBDEOFMHAIPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.58, ALogP 5.24, HBA 12, HBD 0, PSA 122.21, QED 0.12
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(-c4cn(CCP(=O)([O-])[O-])nn4)ccn23)n1.[Na+].[Na+]
InChIKey: CFRGENDBRVRDEV-UHFFFAOYSA-L
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.47, ALogP 3.15, HBA 10, HBD 2, PSA 144.21, QED 0.19
Compound (SMILES): C#Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH]c(=O)c3)[nH]2)cc1
InChIKey: MVQBKMQIDKFCHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 355.37, ALogP 4.22, HBA 2, HBD 2, PSA 61.54, QED 0.54
Compound (SMILES): O=c1cc(-c2[nH]c(-c3ccc(-c4cn(CCO)nn4)cc3)nc2-c2ccc(F)cc2)cc[nH]1
InChIKey: HJPSQYDUHYYPLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.45, ALogP 3.49, HBA 6, HBD 3, PSA 112.48, QED 0.37
Compound (SMILES): CCOC(=O)Cn1cc(-c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4cc[nH]c(=O)c4)[nH]3)cc2)nn1
InChIKey: QIWJUGNVLWBVFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 484.49, ALogP 4.06, HBA 7, HBD 2, PSA 118.55, QED 0.34
Compound (SMILES): CCOP(=O)(CCn1cc(-c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4cc[nH]c(=O)c4)[nH]3)cc2)nn1)OCC
InChIKey: DPOVKIPGQXHUQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 562.54, ALogP 5.76, HBA 8, HBD 2, PSA 127.78, QED 0.2
Compound (SMILES): O=c1cc(-c2[nH]c(-c3ccc(-c4cn(CCP(=O)([O-])[O-])nn4)cc3)nc2-c2ccc(F)cc2)cc[nH]1.[Na+].[Na+]
InChIKey: PUELAVBBYKKIPZ-UHFFFAOYSA-L
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 506.43, ALogP 3.67, HBA 6, HBD 4, PSA 149.78, QED 0.25
Compound (SMILES): O=c1cc(-c2[nH]c(-c3ccc(O)cc3)nc2-c2ccc(F)cc2)cc[nH]1
InChIKey: PHJQPCSZIMNJGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 347.35, ALogP 3.94, HBA 3, HBD 3, PSA 81.77, QED 0.52
Compound (SMILES): O=C([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH]c(=O)c3)[nH]2)cc1.[Na+]
InChIKey: SOCCKASETRICRR-UHFFFAOYSA-M
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 375.36, ALogP 3.94, HBA 3, HBD 3, PSA 98.84, QED 0.5
Compound (SMILES): O=C([O-])c1cc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH]c(=O)c3)[nH]2)ccc1O.[Na+]
InChIKey: AOMXWQNXVBNUEW-UHFFFAOYSA-M
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 391.36, ALogP 3.64, HBA 4, HBD 4, PSA 119.07, QED 0.42
Compound (SMILES): O=c1cc(-c2[nH]c(C3CCNCC3)nc2-c2ccc(F)cc2)cc[nH]1
InChIKey: BQMYSDCMUDBCHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 338.39, ALogP 3.04, HBA 3, HBD 3, PSA 73.57, QED 0.69
Compound (SMILES): O=c1cc(-c2[nH]c(-c3ccc(-c4nnn[n-]4)cc3)nc2-c2ccc(F)cc2)cc[nH]1.[K+]
InChIKey: GZPMEQAFSSWIRV-UHFFFAOYSA-M
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 399.39, ALogP 3.42, HBA 5, HBD 3, PSA 116, QED 0.43
Compound (SMILES): CSc1nccc(-c2[nH]c(-c3ccc(O)cc3)nc2-c2ccc(F)cc2)n1
InChIKey: JEZWGJUZMFFAHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 4.77, HBA 5, HBD 2, PSA 74.69, QED 0.4
Compound (SMILES): C#Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc(SC)n3)[nH]2)cc1
InChIKey: KUAJRXFNWLHITE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.46, ALogP 5.04, HBA 4, HBD 1, PSA 54.46, QED 0.3
Compound (SMILES): CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3ccc(Cl)cc3)c21
InChIKey: GKKHXSFPYJSHCX-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Y1 receptors (The P2Y1 receptor membranes were provided by Biology and the cloning of the receptor and P2Y1 receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384-well OptiPlates (PerkinElmer Life Sciences, Cat #6007299) in a volume of 50 μL containing 15 fmol of P2Y1 receptor (1.7 μg of total protein), 0.3 nM [33P] 2MeS-ADP (PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 μM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 μg of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min. About 40 μL of the aqueous solution was aspirated. Plates were sealed and the [33P] 2MeS-ADP bound to the P2Y1 receptor membranes that were bound to the SPA bead were determined in a Gen 4 LEADSEEKER (Amersham) Image Reader.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 585.99, ALogP 8.82, HBA 4, HBD 3, PSA 73.83, QED 0.2
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)nc3s1)c1c(O)cc(F)c(-c3ccc(F)cc3)c12
InChIKey: MEOSYRMQDNYEEI-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at P2Y2 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 689.23, ALogP 9.17, HBA 7, HBD 3, PSA 93.62, QED 0.16
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2
InChIKey: IJLVCMAAMCBQNU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 after 20 to 50 mins by high-throughput fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 381.91, ALogP 4.09, HBA 3, HBD 0, PSA 28.48, QED 0.68
Compound (SMILES): CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Br)ncc3n1C)C2
InChIKey: AURQGFNAFLUKPW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 after 20 to 50 mins by high-throughput fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.35, ALogP 3.6, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): Cc1cc2c(cc1CN(C)C)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2
InChIKey: CKRWGBKIBACFNV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 after 20 to 50 mins by high-throughput fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.93, ALogP 4.4, HBA 3, HBD 0, PSA 28.48, QED 0.66
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WVMIAHSJCZIZEJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of N-arachidonoyl dopamine-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 501.55, ALogP 5.08, HBA 4, HBD 2, PSA 88.16, QED 0.52
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)CO)cc2)CC3)cc1
InChIKey: OKARASJFKYWZSK-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C
Measurement: Ki > 37600 nM (pChEMBL 4.425000190734863)
Descriptors: MW 434.5, ALogP 2.45, HBA 6, HBD 2, PSA 110.68, QED 0.62
Compound (SMILES): COCCCOc1ccnc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: CBXUERUJOHEOGC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 381.46, ALogP 2.62, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): COCCCOc1cncc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
InChIKey: VHFMFACYDKNZNT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 381.46, ALogP 2.62, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): COCCCOc1cc(C2NC(=S)NC3=C2C(=O)c2ccccc23)ccn1
InChIKey: PTYCTZYNMQMYQY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.46, ALogP 2.62, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): COCCCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)n1
InChIKey: CBSZTXHMDYXAMD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.46, ALogP 2.62, HBA 5, HBD 2, PSA 72.48, QED 0.59
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(OCc3cccnc3)c2)c2ccccc21
InChIKey: DZUUKSOAPLTGHW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 399.48, ALogP 3.79, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): O=C1C2=C(NC(=S)NC2c2cccc(OCc3ccccn3)c2)c2ccccc21
InChIKey: HWJFTZKKBTVRHJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 399.48, ALogP 3.79, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): COCCCOc1cccc([C@H]2NC(=S)Nc3c2oc2ccccc32)c1
InChIKey: QWHBACLOOIUCGE-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 368.46, ALogP 4.24, HBA 4, HBD 2, PSA 55.66, QED 0.5
Compound (SMILES): COCCCOc1cccc(C2NC(=S)Nc3c2oc2c(F)cccc32)c1
InChIKey: QXBSEULNTNAFNO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 386.45, ALogP 4.38, HBA 4, HBD 2, PSA 55.66, QED 0.48
Compound (SMILES): COCCCOc1cccc([C@H]2NC(=S)Nc3c2oc2ncccc32)c1
InChIKey: HVBOOIDXACFGEI-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 assessed as inhibition of AITC-induced calcium uptake by [45Ca2+] fluorimetry assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 369.45, ALogP 3.63, HBA 5, HBD 2, PSA 68.55, QED 0.51
Compound (SMILES): S=C1Nc2c(oc3ncccc23)C(c2cccc(OCc3cccnc3)c2)N1
InChIKey: PCPHCZCRTIQJOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 by [45Ca2+] fluorimetry assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 388.45, ALogP 4.19, HBA 5, HBD 2, PSA 72.21, QED 0.51
Compound (SMILES): COCCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIKey: FMUMTVLUVKJXRB-MNOVXSKESA-N
Target: Toxin ParE (SINGLE PROTEIN), Escherichia coli
UniProt: Q79EC5
Assay: Inhibition of ATPase activity of Escherichia coli ParE
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 534.42, ALogP 2.18, HBA 8, HBD 4, PSA 145.88, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(Cl)c1)c1ccc(F)cc1
InChIKey: PPGMDHPWICKRAI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha in HEK293T cells transfected with plasmid hRluc/TK/ luc2P/NF-kBRE/Hygro plasmid after 12 hrs by Dual-glo luciferase assay system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.73, ALogP 2.99, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Oc1ccccc1[Se][Se]c1ccccc1O
InChIKey: WXLMISPTCQITOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 4 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 344.13
Compound (SMILES): O=C(Nc1cncc(Oc2cccnc2)c1)c1cccc(Cl)c1
InChIKey: CXLDVNGGEFBOLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 325.75, ALogP 4.17, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)n1)c1cccc(Cl)c1
InChIKey: CPLOICUHBFMIFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.73, ALogP 2.96, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)Nc2cncc(Oc3cncnc3)n2)c1
InChIKey: BUBJHGRJCKENAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 307.31, ALogP 2.62, HBA 6, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cncc(Oc3cncnc3)n2)c1
InChIKey: RUVGOQTXBMVHCG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.3, ALogP 2.18, HBA 7, HBD 1, PSA 113.68, QED 0.78
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)n1)c1cc(Cl)ccn1
InChIKey: UEUUWJVQGWZIJY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in pooled human liver microsomes in presence of NADPH
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.72, ALogP 2.36, HBA 7, HBD 1, PSA 102.78, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(SC)n2nc(-c3ccco3)nc12
InChIKey: FYVFQKPIXSURSP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.33, ALogP 2.28, HBA 8, HBD 0, PSA 82.52, QED 0.42
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccco3)nc12
InChIKey: VZKOSFXYYAOWFE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 423.43, ALogP 3.19, HBA 10, HBD 1, PSA 113.01, QED 0.43
Compound (SMILES): COc1ccc(CNc2ncc(C(=O)O)c3nc(-c4ccco4)nn23)cc1OC
InChIKey: DNLBKTPXMZBOFK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.38, ALogP 2.71, HBA 9, HBD 2, PSA 124.01, QED 0.49
Compound (SMILES): CNC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccco3)nc12
InChIKey: MZKHULNXFMYXHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.42, ALogP 2.37, HBA 9, HBD 2, PSA 115.81, QED 0.48
Compound (SMILES): COc1ccc(CNc2ncc(C(=O)NCCc3ccccc3)c3nc(-c4ccco4)nn23)cc1OC
InChIKey: AISRPRRMNYPGJX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.54, ALogP 3.99, HBA 9, HBD 2, PSA 115.81, QED 0.3
Compound (SMILES): CNC(=O)c1cnc(N)n2nc(-c3ccco3)nc12
InChIKey: XXBJWZWBDPCJLY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 258.24, ALogP 0.33, HBA 7, HBD 2, PSA 111.34, QED 0.68
Compound (SMILES): Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: QSEZHCRHSSPFSF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 348.37, ALogP 1.94, HBA 7, HBD 2, PSA 111.34, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc(N)n2nc(-c3ccco3)nc12
InChIKey: PUVYFFNVIIAMAD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 273.25, ALogP 1.14, HBA 8, HBD 1, PSA 108.54, QED 0.71
Compound (SMILES): CNC(=O)c1cnc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: WAQPAPWWCAZZPX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 377.36, ALogP 2.39, HBA 7, HBD 3, PSA 126.45, QED 0.5
Compound (SMILES): CNC(=O)c1cnc(NC(=O)NC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: GXEZYCDFZVJREN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP 2.2, HBA 7, HBD 3, PSA 126.45, QED 0.63
Compound (SMILES): CNC(=O)c1cnc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: KREPMYGREGKWTJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 376.38, ALogP 1.93, HBA 7, HBD 2, PSA 114.42, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: NWQNJVWWWACIPI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.49, ALogP 4, HBA 7, HBD 3, PSA 126.45, QED 0.33
Compound (SMILES): O=C(Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12)NC1CCCCC1
InChIKey: DFSSZVWKIQRZFF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.54, ALogP 3.81, HBA 7, HBD 3, PSA 126.45, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)Nc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: QTZWGFGOCQGUEI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.5, ALogP 3.54, HBA 7, HBD 2, PSA 114.42, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: JJENTLBDQVZIJS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 392.38, ALogP 3.21, HBA 8, HBD 2, PSA 123.65, QED 0.5
Compound (SMILES): C=C(OCC)c1cnc(NC(=O)NC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: NRSCJCCACLWGQC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.45, ALogP 3.85, HBA 7, HBD 2, PSA 106.58, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: WMATVRCFAUYCCA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.39, ALogP 2.74, HBA 8, HBD 1, PSA 111.62, QED 0.5
Compound (SMILES): O=C(Nc1ncc(C(=O)O)c2nc(-c3ccco3)nn12)NC1CCCCC1
InChIKey: TYFPZRYPVUUVBV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.37, ALogP 2.54, HBA 7, HBD 3, PSA 134.65, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(NC)n2nc(-c3ccco3)nc12
InChIKey: JNJYDJMAHYQBPZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 287.28, ALogP 1.6, HBA 8, HBD 1, PSA 94.55, QED 0.73
Compound (SMILES): CCNc1ncc(C(=O)OCC)c2nc(-c3ccco3)nn12
InChIKey: WNENJDQWBOEYHM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 301.31, ALogP 1.99, HBA 8, HBD 1, PSA 94.55, QED 0.72
Compound (SMILES): CCCCCNc1ncc(C(=O)OCC)c2nc(-c3ccco3)nn12
InChIKey: BYVXDGHIVFXMHD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.16, HBA 8, HBD 1, PSA 94.55, QED 0.5
Compound (SMILES): CCOC(=O)c1cnc(NC(C)C)n2nc(-c3ccco3)nc12
InChIKey: UCGUGXYLRHNYAX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 2.38, HBA 8, HBD 1, PSA 94.55, QED 0.72
Compound (SMILES): CCCCC(CC)CNc1ncc(C(=O)OCC)c2nc(-c3ccco3)nn12
InChIKey: UWLYAOJAQQPBDW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 4.19, HBA 8, HBD 1, PSA 94.55, QED 0.52
Compound (SMILES): CCOC(=O)c1cnc(NC2CC2)n2nc(-c3ccco3)nc12
InChIKey: MBXDLCHXRJJXPM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 313.32, ALogP 2.14, HBA 8, HBD 1, PSA 94.55, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(NC2CCCC2)n2nc(-c3ccco3)nc12
InChIKey: KQHDLHPQSBPPHO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 341.37, ALogP 2.92, HBA 8, HBD 1, PSA 94.55, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(NCC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: XESJVEWZUYGSHL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 3.55, HBA 8, HBD 1, PSA 94.55, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: WGWSSUNZPXDWCE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.38, ALogP 3.17, HBA 8, HBD 1, PSA 94.55, QED 0.53