lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OCc2coc(N3CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: FOPBIADLNYYSCZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 483.51, ALogP 3.62, HBA 12, HBD 0, PSA 109.52, QED 0.34
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)oc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: XIRJAYIXTVGZIP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 497.53, ALogP 3.93, HBA 12, HBD 0, PSA 109.52, QED 0.33
Compound (SMILES): COc1cc(OCc2coc(N3CC4CCC(C3)O4)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KBDFMVFWPWXXPE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 509.54, ALogP 4.16, HBA 12, HBD 0, PSA 109.52, QED 0.32
Compound (SMILES): COc1cc(OCc2csc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QWMFTRHLQXULEF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 598.71, ALogP 5.31, HBA 13, HBD 0, PSA 116.69, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(N3CCN(S(C)(=O)=O)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GTGOGXREKPCZFR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 576.68, ALogP 3.34, HBA 13, HBD 0, PSA 124.53, QED 0.27
Compound (SMILES): COc1cc(OCc2csc(N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GWAHHWYTRMGILF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 663.76, ALogP 4.64, HBA 14, HBD 0, PSA 148.32, QED 0.21
Compound (SMILES): COc1cc(OCc2csc(N3CCN(S(=O)(=O)C(C)C)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KCFABGDGMFFCNI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 604.74, ALogP 4.12, HBA 13, HBD 0, PSA 124.53, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(N3CCC4(CC3)OCCO4)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GBTPSLPMUMGGLO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 555.64, ALogP 4.6, HBA 13, HBD 0, PSA 105.61, QED 0.28
Compound (SMILES): COc1cc(OCc2csc(N3CC4(COC4)C3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YPODSXMAZNBCFX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 511.59, ALogP 4.09, HBA 12, HBD 0, PSA 96.38, QED 0.32
Compound (SMILES): CCc1sc(N2CCOCC2)nc1COc1cc(OC)cc2oc(-c3cn4nc(OC)sc4n3)cc12
InChIKey: YIKCGURUWNKLFF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 527.63, ALogP 4.66, HBA 12, HBD 0, PSA 96.38, QED 0.29
Compound (SMILES): COc1cc(OCc2csc(N(C)CCC#N)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: RHAGKGYWNRLLIG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 496.57, ALogP 4.61, HBA 12, HBD 0, PSA 110.94, QED 0.29
Compound (SMILES): CC1CCCCC1n1c(Cl)nc2ccc(O)nc21
InChIKey: VQEXUJTVMJKXBV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 265.74, ALogP 3.54, HBA 4, HBD 1, PSA 50.94, QED 0.86
Compound (SMILES): CCC1(n2c(C)nc3ccc(O)nc32)CCCCC1
InChIKey: PUEPYFSVPYKVIU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 259.35, ALogP 3.51, HBA 4, HBD 1, PSA 50.94, QED 0.9
Compound (SMILES): Oc1ccc2nc(Cl)n(-c3ccccc3SC(F)(F)F)c2n1
InChIKey: HLUCMICIQGMDBP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 345.73, ALogP 4.39, HBA 5, HBD 1, PSA 50.94, QED 0.7
Compound (SMILES): Oc1ccc2nc(Cl)n(-c3ccccc3C3CC3)c2n1
InChIKey: VGHZOGDONVCQAC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 81.47 nM (pChEMBL 7.090000152587891)
Descriptors: MW 285.73, ALogP 3.66, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): Cc1ccccc1-n1c(Cl)nc2ccc(O)nc21
InChIKey: BNAGMXXSIXFKBW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 259.7, ALogP 3.09, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): Cc1ccccc1-n1c(Br)nc2ccc(O)nc21
InChIKey: XTKYYFDXBSWFOY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 304.15, ALogP 3.2, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Oc1ccc2nc(Cl)n(C3CC4CCC3C4)c2n1
InChIKey: RWRHVFAYWILBDJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 263.73, ALogP 3.15, HBA 4, HBD 1, PSA 50.94, QED 0.86
Compound (SMILES): CC1(n2cnc3ccc(O)nc32)CCCCC1
InChIKey: YHGPPQFAGCJGIT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 231.3, ALogP 2.82, HBA 4, HBD 1, PSA 50.94, QED 0.82
Compound (SMILES): Cc1nc2ccc(O)nc2n1C1(C)CCCCC1
InChIKey: AERLRAKXYYVVCJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 245.33, ALogP 3.12, HBA 4, HBD 1, PSA 50.94, QED 0.84
Compound (SMILES): CS(=O)(=O)Oc1ccc2nc(O)n(C3CCCCC3)c2n1
InChIKey: FBRFLFBYZFOUCO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 311.36, ALogP 1.98, HBA 7, HBD 1, PSA 94.31, QED 0.87
Compound (SMILES): CS(=O)(=O)Oc1ccc2nc(O)n(-c3ccccc3Br)c2n1
InChIKey: QFPLHCNDSQRVOH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 expressed in CHO-K1 cell membranes pre-incubated for 5 to 10 mins before [35S]GTPgammaS addition followed by further incubation for 60 mins by microbeta counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 384.21, ALogP 2.23, HBA 7, HBD 1, PSA 94.31, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc2cc(O)ccc2n1)c1ccncc1
InChIKey: FBTQKPMMWWFNFL-ZZXKWVIFSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human PFKFB3 expressed in Escherichia coli BL21 (DE3) assessed as reduction in NADH consumption using fructose-6-phosphate incubated for 15 mins by spectrophotometry based pyruvate kinase and LDH enzyme coupled kinetic assay
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 276.3, ALogP 3.23, HBA 4, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): CNc1cccc2ccc(/C=C/C(=O)c3ccncc3)nc12
InChIKey: WXLNZNPJUDSBGR-BQYQJAHWSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human PFKFB3 expressed in Escherichia coli BL21 (DE3) assessed as reduction in NADH consumption using fructose-6-phosphate incubated for 15 mins by spectrophotometry based pyruvate kinase and LDH enzyme coupled kinetic assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 289.34, ALogP 3.57, HBA 4, HBD 1, PSA 54.88, QED 0.59
Compound (SMILES): Cc1ccc2ccc(/C=C/C(=O)c3ccncc3)nc2c1
InChIKey: DIBUIVIKSXYRDT-VOTSOKGWSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human PFKFB3 expressed in Escherichia coli BL21 (DE3) assessed as reduction in NADH consumption using fructose-6-phosphate incubated for 15 mins by spectrophotometry based pyruvate kinase and LDH enzyme coupled kinetic assay
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 274.32, ALogP 3.83, HBA 3, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc2cccc(F)c2n1)c1ccncc1
InChIKey: VZYQJMZAYLZMLM-VOTSOKGWSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human PFKFB3 expressed in Escherichia coli BL21 (DE3) assessed as reduction in NADH consumption using fructose-6-phosphate incubated for 15 mins by spectrophotometry based pyruvate kinase and LDH enzyme coupled kinetic assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 278.29, ALogP 3.67, HBA 3, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): Cc1cccc2ccc(/C=C/C(=O)c3ccncc3)nc12
InChIKey: ZWVCUPNQTHQZGA-BQYQJAHWSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human PFKFB3 expressed in Escherichia coli BL21 (DE3) assessed as reduction in NADH consumption using fructose-6-phosphate incubated for 15 mins by spectrophotometry based pyruvate kinase and LDH enzyme coupled kinetic assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 274.32, ALogP 3.83, HBA 3, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2n1)c1ccnc(F)c1
InChIKey: JMCJFQZHOMQPLM-BQYQJAHWSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of human PFKFB3 expressed in Escherichia coli BL21 (DE3) assessed as reduction in NADH consumption using fructose-6-phosphate incubated for 15 mins by spectrophotometry based pyruvate kinase and LDH enzyme coupled kinetic assay
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 278.29, ALogP 3.67, HBA 3, HBD 0, PSA 42.85, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-n3c(=O)oc4ccccc43)c2)nc1
InChIKey: IBAZWTJODHBDDZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.49, ALogP 3.98, HBA 7, HBD 1, PSA 102.91, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-n3c(=O)oc4ccccc43)c2)nc1
InChIKey: RDPWIBRBGHHNAM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 451.49, ALogP 4.24, HBA 7, HBD 1, PSA 102.91, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(-n3c(=O)oc4ccccc43)c2)nc1
InChIKey: ODDRQBSKUMOYBR-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 403.44, ALogP 3.06, HBA 6, HBD 2, PSA 97.36, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-n3c(=O)[nH]c4ccccc43)c2)nc1
InChIKey: WJGCTARZJSWTTL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 450.5, ALogP 3.97, HBA 6, HBD 2, PSA 105.56, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)Cc4ccccc43)c2)nc1
InChIKey: SNULHIJATIOARQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 449.51, ALogP 4.31, HBA 5, HBD 1, PSA 88.08, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N3C(=O)Cc4ccccc43)c2)nc1
InChIKey: ACKCNQSPIBKCRO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 449.51, ALogP 4.56, HBA 5, HBD 1, PSA 88.08, QED 0.48
Compound (SMILES): COC[C@@H](C)NC(=O)c1cc(-c2ccc(C)cn2)cc(N2C(=O)OC[C@H]2C(C)C)c1
InChIKey: MMVNDZWNOYKPLL-IERDGZPVSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 411.5, ALogP 3.8, HBA 5, HBD 1, PSA 80.76, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC3CC3)cc(N3C(=O)OC[C@H]3C(C)C)c2)nc1
InChIKey: ZUDOFWCYSIYMFD-FQEVSTJZSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 379.46, ALogP 3.93, HBA 4, HBD 1, PSA 71.53, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(N3C(=O)OC[C@H]3C(C)C)c2)nc1
InChIKey: CRIFTXSXGVVTJH-YWZLYKJASA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 397.48, ALogP 3.15, HBA 5, HBD 2, PSA 91.76, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N3C(=O)OC[C@H]3C(C)C)c2)nc1
InChIKey: SATXEIBTIALJNC-VXLWULRPSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 445.52, ALogP 4.32, HBA 6, HBD 1, PSA 97.31, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)OC[C@H]3C(C)C)c2)nc1
InChIKey: ZVCJJGJTZCEOCZ-QHCPKHFHSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.52, ALogP 4.07, HBA 6, HBD 1, PSA 97.31, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cncnc3)cc(-n3c(=O)oc4ccccc43)c2)nc1
InChIKey: FRKYVICUHIHNMI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 437.46, ALogP 3.67, HBA 7, HBD 1, PSA 102.91, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc(-n3c(=O)oc4ccccc43)c2)nc1
InChIKey: PJQYNFNJLQUCGL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 451.49, ALogP 3.98, HBA 7, HBD 1, PSA 102.91, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cccnn3)cc(-n3c(=O)oc4ccccc43)c2)nc1
InChIKey: OZEQZTJGFGOYOU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 437.46, ALogP 3.67, HBA 7, HBD 1, PSA 102.91, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N3C(=O)OC[C@H]3C)c2)nc1
InChIKey: IAXRBXSRJDRHLE-AAFJCEBUSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 417.47, ALogP 3.68, HBA 6, HBD 1, PSA 97.31, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)OC[C@H]3C)c2)nc1
InChIKey: PXANXYYTAVWYAK-MRXNPFEDSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 417.47, ALogP 3.43, HBA 6, HBD 1, PSA 97.31, QED 0.68
Compound (SMILES): CCC1COC(=O)N1c1cc(C(=O)N[C@@H](C)CO)cc(-c2ccc(C)cn2)c1
InChIKey: FEMOKEUJAFSVCZ-MBIQTGHCSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 383.45, ALogP 2.9, HBA 5, HBD 2, PSA 91.76, QED 0.8
Compound (SMILES): CCC1COC(=O)N1c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cn2)c1
InChIKey: WCOLFQGIJSKNOR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 431.5, ALogP 4.07, HBA 6, HBD 1, PSA 97.31, QED 0.63
Compound (SMILES): CCC1COC(=O)N1c1cc(C(=O)NCc2cnc(C)cn2)cc(-c2ccc(C)cn2)c1
InChIKey: QZNFQQIFIZPVOL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 431.5, ALogP 3.82, HBA 6, HBD 1, PSA 97.31, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N3C(=O)OCC3(C)C)c2)nc1
InChIKey: VMBJAODLXQLQDW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 431.5, ALogP 4.07, HBA 6, HBD 1, PSA 97.31, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)OCC3(C)C)c2)nc1
InChIKey: DLJOHKVDTKLHOU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 431.5, ALogP 3.82, HBA 6, HBD 1, PSA 97.31, QED 0.66
Compound (SMILES): CCC[C@@H]1COC(=O)N1c1cc(C(=O)N[C@@H](C)CO)cc(-c2ccc(C)cn2)c1
InChIKey: PGBDATNCBLGHRK-MAUKXSAKSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 397.48, ALogP 3.29, HBA 5, HBD 2, PSA 91.76, QED 0.75
Compound (SMILES): CCC[C@@H]1COC(=O)N1c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cn2)c1
InChIKey: UEVNZQNHRPYYLZ-UUSAFJCLSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 445.52, ALogP 4.46, HBA 6, HBD 1, PSA 97.31, QED 0.58
Compound (SMILES): CCC[C@@H]1COC(=O)N1c1cc(C(=O)NCc2cnc(C)cn2)cc(-c2ccc(C)cn2)c1
InChIKey: NLTJQBWTUFYFNP-OAQYLSRUSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 445.52, ALogP 4.21, HBA 6, HBD 1, PSA 97.31, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(N3C(=O)OCC3(C)C)c2)nc1
InChIKey: PCJNXOPRHGSPBZ-AWEZNQCLSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 383.45, ALogP 2.9, HBA 5, HBD 2, PSA 91.76, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(N3C(=O)CCC3C)c2)nc1
InChIKey: BKOCCWXGXVWBFA-MLCCFXAWSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 367.45, ALogP 2.68, HBA 4, HBD 2, PSA 82.53, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N3C(=O)CCC3C)c2)nc1
InChIKey: MDFWHNITPSMTGM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 415.5, ALogP 3.85, HBA 5, HBD 1, PSA 88.08, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)CCC3C)c2)nc1
InChIKey: NIQKZMYPMHVWAW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.5, ALogP 3.6, HBA 5, HBD 1, PSA 88.08, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)OCC34CC4)c2)nc1
InChIKey: MJOIQVQXAGARNV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 429.48, ALogP 3.57, HBA 6, HBD 1, PSA 97.31, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-n3c(=O)[nH]c4cncnc43)c2)nc1
InChIKey: LBHYSUNETNFKQT-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 452.48, ALogP 2.51, HBA 8, HBD 2, PSA 131.34, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc(N3C(=O)OCC3(C)C)c2)nc1
InChIKey: XNMZCBBYALDDDV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 431.5, ALogP 3.82, HBA 6, HBD 1, PSA 97.31, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ncc(C)cn3)cc(-n3c(=O)oc4ccccc43)c2)nc1
InChIKey: DZUQADKONBHABS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 451.49, ALogP 3.98, HBA 7, HBD 1, PSA 102.91, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)nc3)cc(-n3c(=O)oc4ccccc43)c2)nc1
InChIKey: BMCDSOJUZHNPHG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 451.49, ALogP 3.98, HBA 7, HBD 1, PSA 102.91, QED 0.43
Compound (SMILES): COCC(C)NC(=O)c1cc(-c2ccc(C)cc2)cc(N2CCCC2=O)c1
InChIKey: KGWIQURWINETQK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 366.46, ALogP 3.55, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): COCC(C)NC(=O)c1cc(-c2ccc(C)cc2)cc(N2CCNC2=O)c1
InChIKey: KCLLNOMQAROJFA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 367.45, ALogP 2.96, HBA 3, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): COCC(C)NC(=O)c1cc(-c2ccc(C)cc2)cc(N2C(=O)CCC2C)c1
InChIKey: XVJNGFLVTJASIE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 380.49, ALogP 3.94, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): COCC(C)NC(=O)c1cc(-c2ccc(C)cc2)cc(N2C(=O)CC[C@H]2C(=O)OC)c1
InChIKey: NRBLMJCSHWNULH-MRNPHLECSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 424.5, ALogP 3.1, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(N3C(=O)OC[C@H]3C(C)C)c2)cc1
InChIKey: QRDUNINWOFCAMQ-KKSFZXQISA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 396.49, ALogP 3.75, HBA 4, HBD 2, PSA 78.87, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N3C(=O)OC[C@H]3C(C)C)c2)cc1
InChIKey: PXQNUEJJIJCDAS-LUTIACGYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 444.54, ALogP 4.92, HBA 5, HBD 1, PSA 84.42, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)OC[C@H]3C(C)C)c2)cc1
InChIKey: LZHFVMNPYNSOFI-DEOSSOPVSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 444.54, ALogP 4.67, HBA 5, HBD 1, PSA 84.42, QED 0.6
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC3CC3)cc(N3C(=O)OC[C@H]3C(C)C)c2)cc1
InChIKey: FLIRILDGLQMFEZ-NRFANRHFSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.47, ALogP 4.54, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC3CC3)cc(N3C(=O)OC[C@@H]3C(C)C)c2)cc1
InChIKey: FLIRILDGLQMFEZ-OAQYLSRUSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 378.47, ALogP 4.54, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(N3C(=O)OC[C@@H]3C(C)C)c2)cc1
InChIKey: QRDUNINWOFCAMQ-HRAATJIYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 396.49, ALogP 3.75, HBA 4, HBD 2, PSA 78.87, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)OC[C@@H]3C(C)C)c2)cc1
InChIKey: LZHFVMNPYNSOFI-XMMPIXPASA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 444.54, ALogP 4.67, HBA 5, HBD 1, PSA 84.42, QED 0.6
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N3C(=O)OC[C@@H]3C(C)C)c2)cc1
InChIKey: PXQNUEJJIJCDAS-VCUSLETLSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 444.54, ALogP 4.92, HBA 5, HBD 1, PSA 84.42, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(N3C(=O)OC[C@H]3C(C)C)c2)c(F)c1
InChIKey: DRAPDSWDHFUIHZ-BTYIYWSLSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 414.48, ALogP 3.89, HBA 4, HBD 2, PSA 78.87, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N3C(=O)OC[C@H]3C(C)C)c2)c(F)c1
InChIKey: OSQFXHWKOIFZOO-UCSBTNPJSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 462.53, ALogP 5.06, HBA 5, HBD 1, PSA 84.42, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)OC[C@H]3C(C)C)c2)c(F)c1
InChIKey: NXXXMKXJEBTPJP-DEOSSOPVSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 462.53, ALogP 4.81, HBA 5, HBD 1, PSA 84.42, QED 0.57
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2c(-c3ccccc3)c(Cc3ccccc3)nn12
InChIKey: SNTILYGOIGSXJU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified full-length human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 4.95, HBA 3, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): COc1ccc(-c2c(Cc3ccccc3)nn3c(=O)cc(-c4ccccc4)[nH]c23)cc1
InChIKey: IQVXNFMSCHKFJA-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified full-length human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 4.96, HBA 4, HBD 1, PSA 59.39, QED 0.45
Compound (SMILES): Cc1cc(=O)n2nc(-c3cccc(Br)c3)cc2[nH]1
InChIKey: YITRTFVUVRZUIV-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells incubated for 10 mins using MBP protein by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 304.15, ALogP 2.76, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): Cc1[nH]c2c(-c3ccc(Cl)cc3)cnn2c(=O)c1Cc1ccccc1
InChIKey: JALASGSZXXYNAM-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain expressed in insect cells incubated for 10 mins using MBP protein by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 349.82, ALogP 4.24, HBA 3, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(Cl)cc3)cc2[nH]1
InChIKey: OHQFWCMJFWAHQO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.7, ALogP 2.65, HBA 3, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: JCKYOIPBDDCHEG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain expressed in insect cells incubated for 10 mins using MBP protein by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 4.23, HBA 5, HBD 1, PSA 93.3, QED 0.42
Compound (SMILES): Cc1c(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)ccc2c1OCO2
InChIKey: CEMHCKAZZKGUIQ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.79, HBA 6, HBD 1, PSA 81.51, QED 0.6
Compound (SMILES): Cc1c(-c2cc(=O)n3nc(N)c(-c4ccccn4)c3[nH]2)ccc2c1OCO2
InChIKey: AUSZYDODKVADRX-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 361.36, ALogP 2.37, HBA 7, HBD 2, PSA 107.53, QED 0.57
Compound (SMILES): Cc1c(-c2cc(=O)n3nc(O)c(-c4ccccn4)c3[nH]2)ccc2c1OCO2
InChIKey: UZUMIGLOMBBYEV-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 362.35, ALogP 2.49, HBA 7, HBD 2, PSA 101.74, QED 0.57
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3C)OCO4)[nH]c2c1-c1ccccn1
InChIKey: JJNKACRSVFAOTA-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 3.1, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): COc1c(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)ccc2c1OCO2
InChIKey: AHYFPPVLEHFVMA-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 362.35, ALogP 2.49, HBA 7, HBD 1, PSA 90.74, QED 0.6
Compound (SMILES): Cc1cc2[nH]nnc2cc1-c1cc(=O)n2ncc(-c3ccccn3)c2[nH]1
InChIKey: RDZGLUXPBVJCGG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 343.35, ALogP 2.33, HBA 6, HBD 2, PSA 104.62, QED 0.51
Compound (SMILES): Cc1cc2[nH]nnc2cc1-c1cc(=O)n2nc(N)c(-c3ccccn3)c2[nH]1
InChIKey: ODNVAJUDVATQDK-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 358.37, ALogP 1.91, HBA 7, HBD 3, PSA 130.64, QED 0.44
Compound (SMILES): Cc1cc2[nH]nnc2cc1-c1cc(=O)n2nc(O)c(-c3ccccn3)c2[nH]1
InChIKey: RNTYUMMXISINBO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 359.35, ALogP 2.04, HBA 7, HBD 3, PSA 124.85, QED 0.44
Compound (SMILES): Cc1c(-c2cc(=O)n3nc(N)c(-c4ccccn4)c3[nH]2)ccc2[nH]nnc12
InChIKey: LKSNGEJAYVSWFM-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 358.37, ALogP 1.91, HBA 7, HBD 3, PSA 130.64, QED 0.44
Compound (SMILES): Cc1c(-c2cc(=O)n3nc(O)c(-c4ccccn4)c3[nH]2)ccc2[nH]nnc12
InChIKey: YVEASVFQBNZWRC-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 359.35, ALogP 2.04, HBA 7, HBD 3, PSA 124.85, QED 0.44
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4[nH]nnc4c3C)[nH]c2c1-c1ccccn1
InChIKey: IUYXENSKKWLJDN-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 357.38, ALogP 2.64, HBA 6, HBD 2, PSA 104.62, QED 0.51