lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OCc2csc(C3(c4ccc(Cl)cc4)CCOC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: VMZQNTQSJFQWHE-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 573.07, ALogP 6.85, HBA 9, HBD 0, PSA 83.91, QED 0.21
Compound (SMILES): COc1cc(OCc2csc(C3(c4ccc(C)cc4)CCOCC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: REUAAWVWOPSPHO-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 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 566.68, ALogP 6.9, HBA 9, HBD 0, PSA 83.91, QED 0.21
Compound (SMILES): COc1cc(OCc2csc(N3CCN(CCO)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: BZUNUHLCZQADSW-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 520.62, ALogP 3.61, HBA 11, HBD 1, PSA 101.39, QED 0.33
Compound (SMILES): COc1cc(OCc2csc(NCCN3CCOCC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: SOERSOCKHNZSDI-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 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 520.62, ALogP 4.24, HBA 11, HBD 1, PSA 99.18, QED 0.31
Compound (SMILES): COc1cc(OCc2csc(NCc3cccnc3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: FAUDEBIRPOJXFT-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 498.57, ALogP 5.5, HBA 10, HBD 1, PSA 99.6, QED 0.29
Compound (SMILES): COCCN(CCOC)c1nc(COc2cc(OC)cc3oc(-c4cn5nc(C)ccc5n4)cc23)cs1
InChIKey: WTQLMPDQUAVPLC-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 523.62, ALogP 4.59, HBA 11, HBD 0, PSA 96.38, QED 0.23
Compound (SMILES): COc1cc(OCc2csc(N3CCN(c4cnccn4)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: JARJHZFFVTZAJG-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 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 554.64, ALogP 4.61, HBA 12, HBD 0, PSA 106.94, QED 0.28
Compound (SMILES): COc1cc(OCc2csc(Nc3cccc(N(C)C)c3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: FFVUFHMRTXYLRL-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 526.62, ALogP 6.3, HBA 10, HBD 1, PSA 89.95, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(N(C)CCO)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: ZFDFANBZDPOBKV-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 465.54, ALogP 3.92, HBA 10, HBD 1, PSA 98.15, QED 0.37
Compound (SMILES): COc1cc(OCc2csc(N(C)CCC#N)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: VACUDRJTKMGMPF-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 474.55, ALogP 4.84, HBA 10, HBD 0, PSA 101.71, QED 0.31
Compound (SMILES): COCCNc1nc(COc2cc(OC)cc3oc(-c4cn5nc(C)ccc5n4)cc23)cs1
InChIKey: XIBOVTSCPKPWJN-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 465.54, ALogP 4.55, HBA 10, HBD 1, PSA 95.94, QED 0.32
Compound (SMILES): COc1cc(OCc2csc(N3CCC(N(C)C)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: DFCMLDSBUNKEOP-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 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 518.64, ALogP 5.03, HBA 10, HBD 0, PSA 81.16, QED 0.3
Compound (SMILES): COc1cc(OCc2csc(N3CC[C@@H](O)C3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: OWWBBEJEQBVODJ-MRXNPFEDSA-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 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 477.55, ALogP 4.07, HBA 10, HBD 1, PSA 98.15, QED 0.39
Compound (SMILES): COc1cc(OCc2csc(NCCCN3CCCC3=O)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: YOLXUZDUAPWLFO-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 532.63, ALogP 4.92, HBA 10, HBD 1, PSA 107.02, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(NC(C)C)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: WOYVVYOTKHEEMO-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 449.54, ALogP 5.32, HBA 9, HBD 1, PSA 86.71, QED 0.36
Compound (SMILES): COc1cc(OCc2csc(NCC3CCCO3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: CKPKXLBOVYLIRO-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 491.57, ALogP 5.09, HBA 10, HBD 1, PSA 95.94, QED 0.32
Compound (SMILES): COc1cc(OCc2csc(N3CCC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: JOUKLYAGDWPYDF-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 447.52, ALogP 4.71, HBA 9, HBD 0, PSA 77.92, QED 0.37
Compound (SMILES): COc1cc(OCc2csc(N3CCC(C)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: NYSSUVSKYVREHT-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 489.6, ALogP 5.73, HBA 9, HBD 0, PSA 77.92, QED 0.3
Compound (SMILES): COc1cc(OCc2csc(Nc3cccc(C#N)c3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: OKZIJALLMCEEKH-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 nM (pChEMBL 8.149999618530273)
Descriptors: MW 508.56, ALogP 6.11, HBA 10, HBD 1, PSA 110.5, QED 0.27
Compound (SMILES): COc1cc(OCc2csc(Nc3ccc4[nH]ccc4c3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: CSISELVUJFQQMR-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 522.59, ALogP 6.72, HBA 9, HBD 2, PSA 102.5, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(N3CCN(c4ccccc4)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: ZBRKYDFRBXDMFY-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 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 552.66, ALogP 5.82, HBA 10, HBD 0, PSA 81.16, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(N3CCN(c4ccccn4)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: QPGMNRIILRXNKH-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 553.65, ALogP 5.22, HBA 11, HBD 0, PSA 94.05, QED 0.26
Compound (SMILES): COc1cc(OCc2csc(Nc3cc(C)cc(C)n3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: HDBNIJBFFDLWJK-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 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 512.6, ALogP 6.25, HBA 10, HBD 1, PSA 99.6, QED 0.27
Compound (SMILES): COc1cc(OCc2csc(Nc3cc(F)ccc3F)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: NJKPAHMQRWYARR-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 519.53, ALogP 6.52, HBA 9, HBD 1, PSA 86.71, QED 0.26
Compound (SMILES): COc1cc(OCc2csc(Nc3cc(C)ccc3F)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: ZRZXRAHYLLWZIH-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 515.57, ALogP 6.69, HBA 9, HBD 1, PSA 86.71, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(Nc3cccc(C)c3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: YFNDBACUKXAKEX-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 497.58, ALogP 6.55, HBA 9, HBD 1, PSA 86.71, QED 0.27
Compound (SMILES): COc1cc(OCc2csc(N3CCN(c4cccc(Cl)c4)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: UKCRLKPWELRRNZ-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 587.11, ALogP 6.48, HBA 10, HBD 0, PSA 81.16, QED 0.21
Compound (SMILES): COc1cc(OCc2csc(NCc3cccc(N(C)C)c3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: JSFVEYLNUHZDHY-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 540.65, ALogP 6.17, HBA 10, HBD 1, PSA 89.95, QED 0.23
Compound (SMILES): COc1cc(OCc2csc(N3CCN(Cc4cccnc4)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: YGAIJYFDRDKSCA-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 567.68, ALogP 5.21, HBA 11, HBD 0, PSA 94.05, QED 0.25
Compound (SMILES): CCC1CCN(c2nc(COc3cc(OC)cc4oc(-c5cn6nc(C)ccc6n5)cc34)cs2)CC1
InChIKey: QJPCUASBWDOLAJ-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 503.63, ALogP 6.12, HBA 9, HBD 0, PSA 77.92, QED 0.26
Compound (SMILES): COc1cc(OCc2csc(N3CCC(F)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: MYKMWODSJSZGTP-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.56, ALogP 5.43, HBA 9, HBD 0, PSA 77.92, QED 0.31
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1ccc(F)c(F)c1)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: JHYFWVYILSXYTL-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 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 409.44, ALogP 3.98, HBA 6, HBD 1, PSA 71.01, QED 0.64
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1c(F)cccc1F)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: PMFHFFDKGIKTKF-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 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 409.44, ALogP 3.98, HBA 6, HBD 1, PSA 71.01, QED 0.64
Compound (SMILES): Cl.O=C(c1csc(Cl)c1)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: URURYEYYKYKSHH-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 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 413.93, ALogP 4.41, HBA 7, HBD 1, PSA 71.01, QED 0.62
Compound (SMILES): N#Cc1cccc(C(=O)C2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: YNCDYDAGPZYFPF-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 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 398.47, ALogP 3.57, HBA 7, HBD 1, PSA 94.8, QED 0.66
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1nccc2nc(NC3CC3)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc12)N1CCOCC1
InChIKey: WFVKZRIJRDXACL-VZYDHVRKSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 526.56, ALogP 4.28, HBA 7, HBD 1, PSA 83.48, QED 0.51
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1ccccc1Br)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: RAHDPYWKTCDTJS-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 452.36, ALogP 4.46, HBA 6, HBD 1, PSA 71.01, QED 0.58
Compound (SMILES): O=C(c1cc2nc(NC3CC3)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc2cn1)N1CCC1F
InChIKey: LCHQNHRWVWZIHS-OZAIVSQSSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 514.53, ALogP 4.95, HBA 6, HBD 1, PSA 74.25, QED 0.37
Compound (SMILES): Fc1ccc([C@@H](F)C2CCN(c3nc4cnncc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: YBOQQVYMENOZGG-FYZYNONXSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 414.44, ALogP 4.2, HBA 6, HBD 1, PSA 66.83, QED 0.68
Compound (SMILES): Fc1ccc([C@H](F)C2CCN(c3nc4cnncc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: YBOQQVYMENOZGG-FSRHSHDFSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.44, ALogP 4.2, HBA 6, HBD 1, PSA 66.83, QED 0.68
Compound (SMILES): COc1ccc(CN2CCN(c3nc4cnc(N5CCOCC5)cc4nc3NC3CC3)CC2)c(F)c1
InChIKey: LYFKXFAGLAPZBI-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 493.59, ALogP 2.91, HBA 9, HBD 1, PSA 78.88, QED 0.53
Compound (SMILES): O=C(O)C(F)(F)F.Oc1ccc(OC2CCN(c3nc4ccncc4nc3NC3CC3)CC2)c(F)c1
InChIKey: UYBWRKIIERTAMR-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 395.44, ALogP 3.49, HBA 7, HBD 2, PSA 83.4, QED 0.68
Compound (SMILES): CC(C)Nc1nc2cnccc2nc1N1CCC(Oc2ccc(F)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: HECQECORDFOOAX-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 399.45, ALogP 4.17, HBA 6, HBD 1, PSA 63.17, QED 0.69
Compound (SMILES): N#Cc1ccc(OC2CCN(c3nc4cnncc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: YLGPLCMSQARVEG-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.44, ALogP 3.05, HBA 8, HBD 1, PSA 99.85, QED 0.69
Compound (SMILES): CC(C)Nc1nc2cnncc2nc1N1CCC(C(F)c2ccc(F)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: NWJROFFJFMXRJS-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.45, ALogP 4.45, HBA 6, HBD 1, PSA 66.83, QED 0.66
Compound (SMILES): CC[C@H](C)Nc1nc2cnncc2nc1N1CCC(Oc2ccc(OC)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: CVNCIBFASUYCCO-UQKRIMTDSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 426.5, ALogP 3.83, HBA 8, HBD 1, PSA 85.29, QED 0.61
Compound (SMILES): COc1ccc(C(=O)C2CCN(c3nc4cnncc4nc3NC(C)C)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: YZXDJMPPYRDLKL-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 424.48, ALogP 3.49, HBA 8, HBD 1, PSA 93.13, QED 0.6
Compound (SMILES): CC(C)(C)Nc1nc2cc(C#N)ncc2nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: XYXLLFLQGLMHJP-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 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 438.48, ALogP 4.43, HBA 7, HBD 1, PSA 86.96, QED 0.64
Compound (SMILES): CC(C)Nc1nc2cnccc2nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: LEJACDAYCKLGHZ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.45, ALogP 4.17, HBA 6, HBD 1, PSA 63.17, QED 0.69
Compound (SMILES): Clc1cccc(CN2CCN(c3nc4ccccc4nc3Nc3ncccn3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: TUOVDQLKXSRKSH-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 = 46990 nM (pChEMBL 4.329999923706055)
Descriptors: MW 431.93, ALogP 4.14, HBA 7, HBD 1, PSA 70.07, QED 0.51
Compound (SMILES): Clc1ccc(Cl)c(CN2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: NVJQRKBHKMSIIG-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 429.36, ALogP 4.23, HBA 6, HBD 1, PSA 57.18, QED 0.66
Compound (SMILES): Clc1ccc(Cl)c(CN2CCN(c3nc4cccc(Br)c4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: ZZSAMCFVDJDYGT-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 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 507.26, ALogP 5.6, HBA 5, HBD 1, PSA 44.29, QED 0.49
Compound (SMILES): Cc1cc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)ccc1Cl.O=C(O)C(F)(F)F
InChIKey: GZEASMAKVFQJGI-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 421.93, ALogP 4.13, HBA 5, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): N#Cc1ccc2nc(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c(Nc3cccnc3)nc2c1
InChIKey: SEIXCWMPGZMRBO-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 490.4, ALogP 5.27, HBA 7, HBD 1, PSA 80.97, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2nc3ccccc3nc2Nc2cccnc2)CC1
InChIKey: CRAUPLUIQQOCSH-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 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 446.54, ALogP 3.28, HBA 7, HBD 1, PSA 91.32, QED 0.5
Compound (SMILES): CC(C)OCCNc1nc2ccccc2nc1N1CCN(Cc2cc(Cl)ccc2Cl)CC1.O=C(O)C(F)(F)F
InChIKey: TVVLKGNXRNWLCS-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 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 474.44, ALogP 5.1, HBA 6, HBD 1, PSA 53.52, QED 0.46
Compound (SMILES): Clc1ccc(Cl)c(CN2CCN(c3nc4ccccc4nc3NC3CCOCC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: LDKJQNRAQGSJQJ-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 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 472.42, ALogP 4.85, HBA 6, HBD 1, PSA 53.52, QED 0.57
Compound (SMILES): C[C@@H](CO)Nc1nc2ccccc2nc1N1CCN(Cc2cc(Cl)ccc2Cl)CC1.O=C(O)C(F)(F)F
InChIKey: JRIVFNQWVPCELO-RSAXXLAASA-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 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.38, ALogP 4.05, HBA 6, HBD 2, PSA 64.52, QED 0.6
Compound (SMILES): Clc1ccc(Cl)c(CN2CCN(c3nc4ccccc4nc3Nc3cnccn3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: DKWOSYFTYHUVTO-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 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 466.38, ALogP 4.79, HBA 7, HBD 1, PSA 70.07, QED 0.45
Compound (SMILES): Clc1ccc(Cl)c(CN2CCN(c3nc4ccccc4nc3Nc3cccnn3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: QWEQQZARXWMLJP-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 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 466.38, ALogP 4.79, HBA 7, HBD 1, PSA 70.07, QED 0.45
Compound (SMILES): Cc1nnc(Nc2nc3ccccc3nc2N2CCN(Cc3cc(Cl)ccc3Cl)CC2)nc1C.O=C(O)C(F)(F)F
InChIKey: HTZZNAZMTAGISL-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 = 17820 nM (pChEMBL 4.75)
Descriptors: MW 495.42, ALogP 4.8, HBA 8, HBD 1, PSA 82.96, QED 0.42
Compound (SMILES): Cc1cccc(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c1C.O=C(O)C(F)(F)F
InChIKey: ZSBYNTJFEZYKMU-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 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 387.53, ALogP 4.14, HBA 5, HBD 1, PSA 44.29, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2nc3cc(F)ccc3nc2NC2CC2)CC1
InChIKey: WCVBMDREDOFDNC-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 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 427.51, ALogP 2.85, HBA 6, HBD 1, PSA 78.43, QED 0.67
Compound (SMILES): Fc1ccc(F)c(CN2CCN(c3nc4cc(F)c(F)cc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: KIBMFENVFDGCIB-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 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 431.44, ALogP 4.08, HBA 5, HBD 1, PSA 44.29, QED 0.62
Compound (SMILES): Fc1cnc(Cl)c(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: OCNHYXOPTFWFGV-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 = 20420 nM (pChEMBL 4.690000057220459)
Descriptors: MW 412.9, ALogP 3.71, HBA 6, HBD 1, PSA 57.18, QED 0.64
Compound (SMILES): N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)nc2c1
InChIKey: FDCAENSKBNYNEH-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 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 468.97, ALogP 3.24, HBA 7, HBD 1, PSA 102.22, QED 0.61
Compound (SMILES): N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: BZNWJUYTHLBVRH-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 468.97, ALogP 3.24, HBA 7, HBD 1, PSA 102.22, QED 0.61
Compound (SMILES): Clc1ccc(Cl)c(CN2CCN(c3nc4ccccc4nc3Nc3ccccn3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: UXJPHOMPMVOMDE-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 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 465.39, ALogP 5.4, HBA 6, HBD 1, PSA 57.18, QED 0.43
Compound (SMILES): N#Cc1ccc2nc(NC3CC3)c(N3CCC(Cc4ccc(F)cc4F)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: OMLCLZUWICSCAA-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.48, ALogP 4.81, HBA 5, HBD 1, PSA 64.84, QED 0.64
Compound (SMILES): Clc1ccccc1OC1CCN(c2nc3cnccc3nc2NC2CC2)CC1.O=C(O)C(F)(F)F
InChIKey: GYFJKWNMKOYRJN-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 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.89, ALogP 4.3, HBA 6, HBD 1, PSA 63.17, QED 0.69
Compound (SMILES): Clc1ccc(OC2CCN(c3nc4cnccc4nc3NC3CC3)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: SQDIHJISINMPOO-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 395.89, ALogP 4.3, HBA 6, HBD 1, PSA 63.17, QED 0.69
Compound (SMILES): Cc1nccc2nc(NC3CC3)c(N3CCC(C(F)c4ccc(F)cc4F)CC3)nc12.O=C(O)C(F)(F)F
InChIKey: CKBHYODZPXBWMY-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.47, ALogP 5.11, HBA 5, HBD 1, PSA 53.94, QED 0.61
Compound (SMILES): Cc1nccc2nc(NC3CC3)c(N3CCC(Cc4ccc(F)cc4F)CC3)nc12.O=C(O)C(F)(F)F
InChIKey: WYWQUDIMRKXAMB-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 409.48, ALogP 4.64, HBA 5, HBD 1, PSA 53.94, QED 0.67
Compound (SMILES): Cc1nccc2nc(NC3CC3)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc12.O=C(O)C(F)(F)F
InChIKey: JTEMGYBMDVGZQY-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 411.46, ALogP 4.23, HBA 6, HBD 1, PSA 63.17, QED 0.68
Compound (SMILES): Cc1cc2nc(NC3CC3)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc2cn1.O=C(O)C(F)(F)F
InChIKey: KRFRCKYQYXOAIZ-ZMBIFBSDSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 427.47, ALogP 5.11, HBA 5, HBD 1, PSA 53.94, QED 0.61
Compound (SMILES): N#Cc1ccc2nc(NCCC(F)(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: ROURCNIWZZFEKJ-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 477.44, ALogP 5.19, HBA 6, HBD 1, PSA 74.07, QED 0.49
Compound (SMILES): Fc1ccc(OC2CCN(c3nc4cc(Br)ccc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: RLXWTLBDQMWOPL-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 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 475.34, ALogP 5.29, HBA 5, HBD 1, PSA 50.28, QED 0.54
Compound (SMILES): CC(C)Nc1nc2ccc(C#N)cc2nc1N1CCC([C@H](F)c2ccc(F)cc2F)CC1
InChIKey: WUMFLHUBTPZOIW-QFIPXVFZSA-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 439.49, ALogP 5.53, HBA 5, HBD 1, PSA 64.84, QED 0.57
Compound (SMILES): CC(C)Nc1nc2ccc(C#N)cc2nc1N1CCC([C@@H](F)c2ccc(F)cc2F)CC1
InChIKey: WUMFLHUBTPZOIW-JOCHJYFZSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 439.49, ALogP 5.53, HBA 5, HBD 1, PSA 64.84, QED 0.57
Compound (SMILES): N#Cc1ccc2nc(NCC(F)F)c(N3CCC(Cc4ccc(F)cc4F)CC3)nc2c1
InChIKey: RWSHRZAJYMIUKD-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 443.45, ALogP 4.92, HBA 5, HBD 1, PSA 64.84, QED 0.55
Compound (SMILES): Fc1ccc(C(F)C2CCN(c3nc4cnc(Br)cc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: SHNOONGOCUYIRU-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 492.34, ALogP 5.57, HBA 5, HBD 1, PSA 53.94, QED 0.47
Compound (SMILES): Fc1ccc([C@@H](F)C2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: ODPXLAURZFBOBU-BDQAORGHSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 413.45, ALogP 4.8, HBA 5, HBD 1, PSA 53.94, QED 0.65
Compound (SMILES): COCCNc1nc2ccc(C#N)cc2nc1N1CCC(Cc2ccc(F)cc2F)CC1
InChIKey: HQQZXYVXXVWODM-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 437.49, ALogP 4.3, HBA 6, HBD 1, PSA 74.07, QED 0.56
Compound (SMILES): COc1ccccc1C(=O)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1.O=C(O)C(F)(F)F
InChIKey: LGRCVWFBXITMIH-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 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 403.49, ALogP 3.71, HBA 7, HBD 1, PSA 80.24, QED 0.63
Compound (SMILES): N#Cc1cccc(OC2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1
InChIKey: ATTUAXPMXOESNB-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 = 15370 nM (pChEMBL 4.809999942779541)
Descriptors: MW 386.46, ALogP 3.52, HBA 7, HBD 1, PSA 86.96, QED 0.72
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1c(Cl)ccc(F)c1F)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: CTDBIFUJONKYSR-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 443.89, ALogP 4.63, HBA 6, HBD 1, PSA 71.01, QED 0.46
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1cccs1)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: DMAGRONCFUBGQN-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 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 379.49, ALogP 3.76, HBA 7, HBD 1, PSA 71.01, QED 0.68
Compound (SMILES): CN(C)C(=O)c1cc2nc(NC3CC3)c(N3CCC([C@H](F)c4ccc(F)cc4F)CC3)nc2cn1.O=C(O)C(F)(F)F
InChIKey: ZHVPSAWVFMGIOK-FTBISJDPSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 484.53, ALogP 4.51, HBA 6, HBD 1, PSA 74.25, QED 0.56
Compound (SMILES): CC(=O)c1ccc(OC2CCN(c3nc4cnccc4nc3NC3CC3)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: XDYSRZQPNHHFJE-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 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 403.49, ALogP 3.85, HBA 7, HBD 1, PSA 80.24, QED 0.63
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1cccnc1Br)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: JZYXWVYKNBIUBM-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 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 453.34, ALogP 3.86, HBA 7, HBD 1, PSA 83.9, QED 0.46
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1cc2nc(NC3CC3)c(N3CCC([C@H](F)c4ccc(F)cc4F)CC3)nc2cn1)N1CCC1
InChIKey: CTDBHQFGHFYWBT-BQAIUKQQSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.54, ALogP 4.65, HBA 6, HBD 1, PSA 74.25, QED 0.54