lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2(c3nc(COc4cc(OC)cc5oc(-c6cn7nc(OC)sc7n6)cc45)cs3)CCOCC2)cc1
InChIKey: QURLKYZBHWUDPF-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 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 604.71, ALogP 6.36, HBA 12, HBD 0, PSA 102.37, QED 0.19
Compound (SMILES): COC(=O)c1ccc(C2(c3nc(COc4cc(OC)cc5oc(-c6cn7nc(OC)sc7n6)cc45)cs3)CCOCC2)cc1
InChIKey: BFSKCTYEANSQMB-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 632.72, ALogP 6.14, HBA 13, HBD 0, PSA 119.44, QED 0.17
Compound (SMILES): COc1cc(OCc2csc(C3(c4ccc(C(=O)N(C)C)cc4)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: CXZHQWBVEDJXCG-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 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 645.76, ALogP 6.06, HBA 12, HBD 0, PSA 113.45, QED 0.19
Compound (SMILES): COc1cc(OCc2csc(C3(c4ccccc4)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WMGXGZWDROCZHJ-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 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 574.68, ALogP 6.35, HBA 11, HBD 0, PSA 93.14, QED 0.21
Compound (SMILES): COc1cc(OCc2csc(C3(c4ccc(Cl)cc4)CCOC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MSRQQNCNMZZRMW-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 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 595.1, ALogP 6.62, HBA 11, HBD 0, PSA 93.14, QED 0.19
Compound (SMILES): COc1cc(OCc2csc(C3(c4ccc(C)cc4)CCOC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: LVZMANLGAVKKOC-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 574.68, ALogP 6.27, HBA 11, HBD 0, PSA 93.14, QED 0.21
Compound (SMILES): COc1cc(OCc2csc(C3(c4cccc(Cl)c4)CCOC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: ADYNYJCSXKIJKJ-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 595.1, ALogP 6.62, HBA 11, HBD 0, PSA 93.14, QED 0.19
Compound (SMILES): COc1cc(OCc2csc(C3(c4ccccc4F)CCOC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: CWABGDHXMOVSJG-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 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 578.65, ALogP 6.1, HBA 11, HBD 0, PSA 93.14, QED 0.21
Compound (SMILES): COc1cc(OCc2csc(C3(C)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: NPBHUZIJRHLRNO-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 512.61, ALogP 5.32, HBA 11, HBD 0, PSA 93.14, QED 0.29
Compound (SMILES): COc1cc(OCc2csc(C3CCOc4ccccc43)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GOIKPJUKQCMQTO-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 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 546.63, ALogP 6.17, HBA 11, HBD 0, PSA 93.14, QED 0.23
Compound (SMILES): COc1cc(OCc2csc(C3=CCOc4ccccc43)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OBHGYSKKNLLYNZ-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 544.61, ALogP 6.08, HBA 11, HBD 0, PSA 93.14, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(C3(N[S@+]([O-])C(C)(C)C)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YLAJXEMJXNNYFI-VQJSHJPSSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 617.78, ALogP 5.31, HBA 13, HBD 1, PSA 128.23, QED 0.22
Compound (SMILES): COc1cc(OCc2csc(C3(NS(=O)(=O)C(C)(C)C)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: RZLDWQCJXLBNGM-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 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 633.77, ALogP 4.98, HBA 13, HBD 1, PSA 139.31, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(C3(N)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.Cl
InChIKey: CYAIYRLQXDCHNU-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 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 513.6, ALogP 4.22, HBA 12, HBD 1, PSA 119.16, QED 0.34
Compound (SMILES): COc1cc(OCc2csc(C3(NC(=O)CNC(=O)OC(C)(C)C)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YCTLZIZSUPGRJL-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 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 670.77, ALogP 4.9, HBA 14, HBD 2, PSA 160.57, QED 0.21
Compound (SMILES): COc1cc(OCc2csc(C3(NC(=O)CN(C)C)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: JVZGHCIUYSMHRD-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 598.71, ALogP 3.94, HBA 13, HBD 1, PSA 125.48, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(C(C)(C)c3ccccc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WRVFBZPWZCXXNL-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 532.65, ALogP 6.58, HBA 10, HBD 0, PSA 83.91, QED 0.22
Compound (SMILES): COc1cc(OCc2csc(C(C)(C)c3ccc(Cl)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: SHDCKNAQFOXMIF-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 567.09, ALogP 7.24, HBA 10, HBD 0, PSA 83.91, QED 0.19
Compound (SMILES): COc1cc(OCc2csc(C3(c4cccnc4)CCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: WNNHUUAOFFMOEX-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 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 545.65, ALogP 6.12, HBA 11, HBD 0, PSA 96.8, QED 0.23
Compound (SMILES): C=C(c1cncnc1)c1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1
InChIKey: COJYCUONSGOQJB-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 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 518.58, ALogP 5.11, HBA 12, HBD 0, PSA 109.69, QED 0.27
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5csc(-c6ccccc6)n5)cc(F)cc4o3)nc2s1
InChIKey: OAMFAFARMZWHSW-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 = 1 nM (pChEMBL 9)
Descriptors: MW 478.53, ALogP 6.05, HBA 9, HBD 0, PSA 74.68, QED 0.29
Compound (SMILES): CCN(CCC#N)C(=O)c1ccc(-c2nc(COc3cc(F)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1
InChIKey: POMDUOSOHRCLGK-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 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 602.67, ALogP 6.43, HBA 11, HBD 0, PSA 118.78, QED 0.18
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5csc(-c6ccc(C(=O)NCC(F)(F)F)cc6)n5)cc(F)cc4o3)nc2s1
InChIKey: RIAXJNQBSCCWKV-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 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 603.58, ALogP 6.35, HBA 10, HBD 1, PSA 103.78, QED 0.2
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5csc(-c6ccc(C(=O)N(C)C(C)(C)C)cc6)n5)cc(F)cc4o3)nc2s1
InChIKey: SRPKERMUANSJAY-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 591.69, ALogP 6.92, HBA 10, HBD 0, PSA 94.99, QED 0.2
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5csc(-c6ccc(C(=O)N7CCCC7)cc6)n5)cc(F)cc4o3)nc2s1
InChIKey: ZUBUSZACYNCGPT-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 575.65, ALogP 6.29, HBA 10, HBD 0, PSA 94.99, QED 0.22
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5csc(-c6ccc(C(=O)N(C)CC#N)cc6)n5)cc(F)cc4o3)nc2s1
InChIKey: MIWUOYQRAFJWFJ-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 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 574.62, ALogP 5.65, HBA 11, HBD 0, PSA 118.78, QED 0.21
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5csc(-c6ccc(C(=O)N(C)C)cc6)n5)cc(F)cc4o3)nc2s1
InChIKey: AYMSCOQSCROLSN-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 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 549.61, ALogP 5.76, HBA 10, HBD 0, PSA 94.99, QED 0.25
Compound (SMILES): CNC(=O)c1ccc(-c2nc(COc3cc(F)cc4oc(-c5cn6nc(OC)sc6n5)cc34)c(C)s2)cc1
InChIKey: KMUANKFHEOIZNN-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 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 549.61, ALogP 5.72, HBA 10, HBD 1, PSA 103.78, QED 0.27
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5csc(-c6ccccc6)n5)cc(Cl)cc4o3)nc2s1
InChIKey: VPUAKBTZRINOFW-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 494.99, ALogP 6.57, HBA 9, HBD 0, PSA 74.68, QED 0.26
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5csc(-c6ccc(Cl)cc6)n5)cc(Cl)cc4o3)nc2s1
InChIKey: AAGYCSOFLAYZMI-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 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 529.43, ALogP 7.22, HBA 9, HBD 0, PSA 74.68, QED 0.23
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5csc(-c6cccc(C)c6)n5)cc(Cl)cc4o3)nc2s1
InChIKey: QSQYPLYCWVKQIR-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 509.01, ALogP 6.88, HBA 9, HBD 0, PSA 74.68, QED 0.24
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5csc(C6(O)CCOCC6)n5)cc(Cl)cc4o3)nc2s1
InChIKey: ZLUQBDUIMSISLT-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 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 519, ALogP 4.9, HBA 11, HBD 1, PSA 104.14, QED 0.34
Compound (SMILES): COc1nn2cc(-c3cc4c(OCc5csc(-c6ccccc6)n5)cccc4o3)nc2s1
InChIKey: LQTVDSQGYIZXKJ-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 460.54, ALogP 5.92, HBA 9, HBD 0, PSA 74.68, QED 0.31
Compound (SMILES): COc1cc(OCc2csc(-c3ccccc3)n2)c2cc(-c3cn4nc([C@H](C)F)sc4n3)oc2c1
InChIKey: ZJDGGFCBBONCDM-AWEZNQCLSA-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 506.58, ALogP 6.95, HBA 9, HBD 0, PSA 74.68, QED 0.23
Compound (SMILES): COc1cc(OCc2csc(N3CCOCC3)n2)c2cc(-c3cn4nc([C@H](C)F)sc4n3)oc2c1
InChIKey: MFRKPWFQNMMOMS-ZDUSSCGKSA-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 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 515.59, ALogP 5.12, HBA 11, HBD 0, PSA 87.15, QED 0.3
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc([C@H](C)F)sc4n3)oc2c1
InChIKey: SYSGPLTVMFJLOO-HNNXBMFYSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 577.66, ALogP 6.65, HBA 10, HBD 0, PSA 94.99, QED 0.2
Compound (SMILES): C[C@H](F)c1nn2cc(-c3cc4c(OCc5csc(-c6ccccc6)n5)cc(F)cc4o3)nc2s1
InChIKey: GSJFSQJHCJBDIN-ZDUSSCGKSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 494.55, ALogP 7.08, HBA 8, HBD 0, PSA 65.45, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(C3(O)CCOCC3)n2)c2cc(-c3cn4nc([C@H](C)F)sc4n3)oc2c1
InChIKey: ITIFPVIVQMHLQV-ZDUSSCGKSA-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 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 530.6, ALogP 5.28, HBA 11, HBD 1, PSA 104.14, QED 0.3
Compound (SMILES): COc1cc(OCc2csc(C3(F)CCOCC3)n2)c2cc(-c3cn4nc([C@H](C)F)sc4n3)oc2c1
InChIKey: HEOJXPITAQPTRK-ZDUSSCGKSA-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 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 532.59, ALogP 6.25, HBA 10, HBD 0, PSA 83.91, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(C3(O)CC(C)OC(C)C3)n2)c2cc(-c3cn4nc([C@H](C)F)sc4n3)oc2c1
InChIKey: PWNJFOJOEMZUPR-BJPUXOLXSA-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 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 558.66, ALogP 6.05, HBA 11, HBD 1, PSA 104.14, QED 0.26
Compound (SMILES): COc1cc(OCc2csc(C3(F)CC(C)OC(C)C3)n2)c2cc(-c3cn4nc([C@H](C)F)sc4n3)oc2c1
InChIKey: DWVFUQIEBJOTGF-BJPUXOLXSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 560.65, ALogP 7.03, HBA 10, HBD 0, PSA 83.91, QED 0.21
Compound (SMILES): COc1cc(OCc2nc(C3(O)CCOCC3)sc2C)c2cc(-c3cn4nc([C@H](C)F)sc4n3)oc2c1
InChIKey: IPOPLWYGFMPZEX-ZDUSSCGKSA-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 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 544.63, ALogP 5.59, HBA 11, HBD 1, PSA 104.14, QED 0.28
Compound (SMILES): COc1cc(OCc2csc(-c3ccccc3)n2)c2nc(-c3cn4nc(SC)sc4n3)oc2c1
InChIKey: YPXQVZHMDFVOFI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation pre-incubated for 5 mins before gamma-thrombin addition by microplate aggregation assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 507.62, ALogP 6.03, HBA 11, HBD 0, PSA 87.57, QED 0.24
Compound (SMILES): CC(F)(F)c1nn2cc(-c3cc4c(OCc5csc(-c6ccccc6)n5)nccc4o3)nc2s1
InChIKey: OBWHTKYPJLNGAV-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 495.54, ALogP 6.41, HBA 9, HBD 0, PSA 78.34, QED 0.27
Compound (SMILES): COc1cc(OCc2csc(-c3ccccc3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: JQUPVYKQQXTQIW-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 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 468.54, ALogP 6.16, HBA 8, HBD 0, PSA 74.68, QED 0.29
Compound (SMILES): COc1cc(OCc2csc(C3CCSCC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: GJMZLZCGYVYJAP-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 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 492.63, ALogP 6.11, HBA 9, HBD 0, PSA 74.68, QED 0.28
Compound (SMILES): COc1cc(OCc2csc(Br)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: XTBLEWIMQAZYMJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX® Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM.
Measurement: EC50 = 2382 nM (pChEMBL 5.619999885559082)
Descriptors: MW 471.34, ALogP 5.26, HBA 8, HBD 0, PSA 74.68, QED 0.35
Compound (SMILES): COc1cc(OCc2csc(Cl)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: XMPSMKBXGXTHIG-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.89, ALogP 5.15, HBA 8, HBD 0, PSA 74.68, QED 0.39
Compound (SMILES): COc1cc(OCc2csc(N3CCN(C)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: LIUUZWGFMXUGHV-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 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 490.59, ALogP 4.25, HBA 10, HBD 0, PSA 81.16, QED 0.35
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: UVZFGXIMZKXKNZ-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 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 536.54, ALogP 7.18, HBA 8, HBD 0, PSA 74.68, QED 0.22
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(Cl)cc3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: GEOOUXGQTSKLIU-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 502.98, ALogP 6.82, HBA 8, HBD 0, PSA 74.68, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(OC(F)(F)F)cc3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: AJSPEUMSCZMVPC-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 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 552.53, ALogP 7.06, HBA 9, HBD 0, PSA 83.91, QED 0.21
Compound (SMILES): COc1cc(OCc2csc(-c3ccncc3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: WSDWBNMAYNMDPY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: FLIPR Assay: Briefly, HEK293 EBNA PAR4 clone 20664.1J cells were plated 24 hrs. prior to experiment in 384 well, Poly-D-Lysine coated, black, clear bottom plates (Greiner Bio-One, Monroe, N.C.). Cells were plated at 20,000 cells/well in 20 μA growth medium and incubated at 37° C. with 5% CO2 overnight. At time of assay, media was replaced with 40 μl 1× Hank's Buffered Saline Solution (HBSS) (with 10 mM HEPES) and 20 μl test compound also diluted in 1×HBSS buffer was added at various concentrations and 0.67% DMSO final concentration on the FDSS for agonist measurement. The cells were then incubated for 30 minutes at room temperature followed by addition of 20 μl of agonist peptide for antagonist measurement on the FDSS. The agonist peptide H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 for PAR4 antagonist screen or SFFLRR for PAR1 counter screen were routinely tested to ensure a response at EC50 in the assay (˜2.5 μM for H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 and 600 nM for SFFLRR).
Measurement: EC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 469.53, ALogP 5.56, HBA 9, HBD 0, PSA 87.57, QED 0.32
Compound (SMILES): COc1cc(OCc2csc(C3(F)CCOCC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: SXAHCZLVEBNFID-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 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 494.55, ALogP 5.47, HBA 9, HBD 0, PSA 83.91, QED 0.31
Compound (SMILES): COc1cc(OCc2csc(C3CCOCC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: LBVCZPKIIBEYPI-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 476.56, ALogP 5.39, HBA 9, HBD 0, PSA 83.91, QED 0.32
Compound (SMILES): COc1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(C)ccc6n5)cc34)cs2)cc1
InChIKey: VGOHXABQGMUYJJ-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 498.56, ALogP 6.17, HBA 9, HBD 0, PSA 83.91, QED 0.26
Compound (SMILES): COc1cc(OCc2csc(N3CCOCC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: IDTJJALPUNGOMJ-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 477.55, ALogP 4.33, HBA 10, HBD 0, PSA 87.15, QED 0.36
Compound (SMILES): COc1cc(OCc2csc(N3C[C@@H](C)O[C@@H](C)C3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: BRJLWOZTWLSNMI-CALCHBBNSA-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 = 0.99 nM (pChEMBL 9)
Descriptors: MW 505.6, ALogP 5.11, HBA 10, HBD 0, PSA 87.15, QED 0.31
Compound (SMILES): COc1cc(OCc2csc(N3CCSCC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: NDKCBLNZBSRGIG-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 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 493.61, ALogP 5.05, HBA 10, HBD 0, PSA 77.92, QED 0.33
Compound (SMILES): COc1cc(OCc2csc(N3CCCOCC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: ZHLBWJZBKMRSBL-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 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 491.57, ALogP 4.72, HBA 10, HBD 0, PSA 87.15, QED 0.34
Compound (SMILES): COc1cc(OCc2csc(-c3ccc4c(c3)OCO4)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: QJVPFNRNEFGXGC-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 = 1 nM (pChEMBL 9)
Descriptors: MW 512.55, ALogP 5.89, HBA 10, HBD 0, PSA 93.14, QED 0.27
Compound (SMILES): COc1cc(OCc2nc(N3CCOCC3)sc2C(F)(F)F)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: HNFIUXBWXNOYRP-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 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 545.54, ALogP 5.35, HBA 10, HBD 0, PSA 87.15, QED 0.28
Compound (SMILES): COc1cc(OCc2csc(-c3cccc(OC(C)=O)c3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: QXKHKPKVTAWLDJ-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 526.57, ALogP 6.09, HBA 10, HBD 0, PSA 100.98, QED 0.18
Compound (SMILES): COc1cc(OCc2csc(-c3cccc(O)c3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: MXJXONCZSLGNFG-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 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 484.54, ALogP 5.87, HBA 9, HBD 1, PSA 94.91, QED 0.32
Compound (SMILES): COc1cccc(OC2CCN(c3nc4cnncc4nc3NC(C)C)CC2)c1.O=C(O)C(F)(F)F
InChIKey: DEGNSJOMTRODCA-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.48, ALogP 3.3, HBA 8, HBD 1, PSA 85.29, QED 0.68
Compound (SMILES): Fc1cc(Cl)ccc1OC1CCN(c2nc3cnncc3nc2NC2CC2)CC1.O=C(O)C(F)(F)F
InChIKey: DRBOPWLAOXWXTA-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.87, ALogP 3.83, HBA 7, HBD 1, PSA 76.06, QED 0.68
Compound (SMILES): Clc1cccc(CN2CCN(c3nc4ccccc4nc3Nc3cccnc3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: UAXOTQCLOOCZPF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 430.94, ALogP 4.74, HBA 6, HBD 1, PSA 57.18, QED 0.49
Compound (SMILES): N#Cc1ccc(Nc2nc3ccccc3nc2N2CCN(Cc3cc(Cl)ccc3Cl)CC2)cc1
InChIKey: CIEDROOIOWMRDC-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 489.41, ALogP 5.87, HBA 6, HBD 1, PSA 68.08, QED 0.38
Compound (SMILES): N#Cc1ccc2nc(NC3CC3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2c1
InChIKey: MLXRIHGXYBTUMY-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 453.38, ALogP 4.7, HBA 6, HBD 1, PSA 68.08, QED 0.6
Compound (SMILES): Clc1ccc(Cl)c(CN2CCN(c3nc4ncccc4nc3NC3CC3)CC2)c1
InChIKey: SJTLNPJSZQZYKH-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 429.36, ALogP 4.23, HBA 6, HBD 1, PSA 57.18, QED 0.66
Compound (SMILES): COCCCNc1nc2ccccc2nc1N1CCN(Cc2cc(Cl)ccc2Cl)CC1
InChIKey: MLQCFXZOYASPKM-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 460.41, ALogP 4.71, HBA 6, HBD 1, PSA 53.52, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c(Cl)c1
InChIKey: NTWOEZUJSNQNNM-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 486, ALogP 3.22, HBA 7, HBD 1, PSA 95.5, QED 0.59
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: YONBWZZOIODZFQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 21780 nM (pChEMBL 4.659999847412109)
Descriptors: MW 398.47, ALogP 3.04, HBA 6, HBD 1, PSA 85.15, QED 0.73
Compound (SMILES): Fc1ccc(F)c(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: JACCMAOLSDKNTR-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 395.46, ALogP 3.8, HBA 5, HBD 1, PSA 44.29, QED 0.71
Compound (SMILES): COc1ccc(Br)c(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: IOPYJEHMIFLEPH-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 482.38, ALogP 3.94, HBA 6, HBD 1, PSA 70.59, QED 0.59
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1ccc(F)c(Br)c1)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1
InChIKey: NLIIUFQEOXATDC-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 470.35, ALogP 4.07, HBA 5, HBD 1, PSA 61.36, QED 0.62
Compound (SMILES): N#Cc1cccc(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: JCMFVWCVVCLQLI-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 22160 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.49, ALogP 3.4, HBA 6, HBD 1, PSA 68.08, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)no1
InChIKey: SBPFGJNUXLJKQH-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 378.44, ALogP 2.46, HBA 7, HBD 1, PSA 87.39, QED 0.75
Compound (SMILES): Clc1cc(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c(Cl)s1.O=C(O)C(F)(F)F
InChIKey: KVVIBGLZYPHNQW-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 434.4, ALogP 4.89, HBA 6, HBD 1, PSA 44.29, QED 0.62
Compound (SMILES): c1ccc2nc(N3CCN(Cc4coc5ccccc45)CC3)c(NC3CC3)nc2c1
InChIKey: WJRGQHVBSACXRD-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.5, ALogP 4.27, HBA 6, HBD 1, PSA 57.43, QED 0.54
Compound (SMILES): Cc1cc(C)c2nc(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c(NC3CC3)nc2c1
InChIKey: YVPLTXSJBGZFNU-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 456.42, ALogP 5.45, HBA 5, HBD 1, PSA 44.29, QED 0.55
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1
InChIKey: NUUMHCOQIZLUHS-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 409.52, ALogP 2.72, HBA 6, HBD 1, PSA 78.43, QED 0.7
Compound (SMILES): CC(C)CNc1nc2ccccc2nc1N1CCN(Cc2cc(Cl)ccc2Cl)CC1.O=C(O)C(F)(F)F
InChIKey: LKUZUZJJHVNLEL-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 444.41, ALogP 5.33, HBA 5, HBD 1, PSA 44.29, QED 0.56
Compound (SMILES): CC(C)Nc1nc2ccccc2nc1N1CCN(Cc2cc(Cl)ccc2Cl)CC1.O=C(O)C(F)(F)F
InChIKey: CNQDVRIDPCQPHJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 430.38, ALogP 5.08, HBA 5, HBD 1, PSA 44.29, QED 0.61
Compound (SMILES): CC(C)CCNc1nc2ccccc2nc1N1CCN(Cc2cc(Cl)ccc2Cl)CC1.O=C(O)C(F)(F)F
InChIKey: SXBKHNGHDANEPV-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.44, ALogP 5.72, HBA 5, HBD 1, PSA 44.29, QED 0.49
Compound (SMILES): Cc1cc(Br)ccc1C(=O)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1.O=C(O)C(F)(F)F
InChIKey: SNTLSXAXJHCWFJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 466.38, ALogP 4.24, HBA 5, HBD 1, PSA 61.36, QED 0.62
Compound (SMILES): Fc1ccc(CC2CCN(c3nc4ccncc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: SMHICTSZEPMMLS-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 395.46, ALogP 4.34, HBA 5, HBD 1, PSA 53.94, QED 0.7