lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OCc2ccnc(-c3ccnc(F)c3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: QGDLVNWXOJELBV-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 before agonist addition by FLIPR assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 504.5, ALogP 4.79, HBA 11, HBD 0, PSA 109.69, QED 0.28
Compound (SMILES): COc1cc(OCc2ccnc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GOQXRFYWUHPILG-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 before agonist addition by FLIPR assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 556.6, ALogP 4.96, HBA 11, HBD 0, PSA 117.11, QED 0.26
Compound (SMILES): COc1cc(OCc2ccnc(-c3cccc(C#N)c3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: FZDZJVROVLUDEP-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 before agonist addition by FLIPR assay
Measurement: IC50 = 48.66 nM (pChEMBL 7.309999942779541)
Descriptors: MW 510.54, ALogP 5.13, HBA 11, HBD 0, PSA 120.59, QED 0.29
Compound (SMILES): COc1ccc(-c2nccc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)n2)cc1
InChIKey: UEPOSULLGAYZQZ-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 before agonist addition by FLIPR assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 515.55, ALogP 5.27, HBA 11, HBD 0, PSA 106.03, QED 0.27
Compound (SMILES): COc1cc(OCc2ccnc(-c3ccccc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: UNPQYHPCORNOFB-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 before agonist addition by FLIPR assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 485.53, ALogP 5.26, HBA 10, HBD 0, PSA 96.8, QED 0.3
Compound (SMILES): COc1cc(OCc2ccnc(-c3csc(C)n3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: BWNFRJUFQRULMP-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 before agonist addition by FLIPR assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 506.57, ALogP 5.02, HBA 12, HBD 0, PSA 109.69, QED 0.29
Compound (SMILES): COc1cc(OCc2ccnc(C3CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: CDLOSHLDDSCHKX-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 before agonist addition by FLIPR assay
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 449.49, ALogP 4.47, HBA 10, HBD 0, PSA 96.8, QED 0.36
Compound (SMILES): COc1cc(OCc2ccnc(C3COc4ccccc4O3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: VDSMWYQRQNSNIE-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 before agonist addition by FLIPR assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 543.56, ALogP 5.1, HBA 12, HBD 0, PSA 115.26, QED 0.27
Compound (SMILES): COc1cc(OCc2ccnc(C3(c4ccccc4)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: JTRBSXLQYRALCY-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 before agonist addition by FLIPR assay
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 525.59, ALogP 5.67, HBA 10, HBD 0, PSA 96.8, QED 0.25
Compound (SMILES): COc1cc(OCc2cccc(-c3nc(CO)c(C)s3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: BLRFHSIIVBBMQF-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 before agonist addition by FLIPR assay
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 534.62, ALogP 5.72, HBA 11, HBD 1, PSA 104.14, QED 0.26
Compound (SMILES): COc1ncc(-c2cccc(COc3cc(Cl)cc4oc(-c5cn6nc(OC)sc6n5)cc34)c2)cn1
InChIKey: LHAMLNSEVLUVBO-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 before agonist addition by FLIPR assay
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 519.97, ALogP 5.91, HBA 10, HBD 0, PSA 96.8, QED 0.26
Compound (SMILES): COc1cnc(-c2cccc(COc3cc(Cl)cc4oc(-c5cn6nc(OC)sc6n5)cc34)c2)cn1
InChIKey: ZEQHWLMGKABYOU-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 before agonist addition by FLIPR assay
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 519.97, ALogP 5.91, HBA 10, HBD 0, PSA 96.8, QED 0.26
Compound (SMILES): COc1cc(OCc2cccc(C3(O)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: PLEBOGMLJSDEDW-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 before agonist addition by FLIPR assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 508.56, ALogP 4.19, HBA 11, HBD 1, PSA 113.37, QED 0.35
Compound (SMILES): COc1cc(OCc2cccc(C3(O)CCOCC3)n2)c2cc(-c3cn4nc([C@H](C)F)sc4n3)oc2c1
InChIKey: BFJWHYCHYOUZLZ-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 before agonist addition by FLIPR assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 524.57, ALogP 5.22, HBA 10, HBD 1, PSA 104.14, QED 0.31
Compound (SMILES): COc1cc(OCc2cccc(C3(OC)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: AOERGMCIEVXOCP-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 before agonist addition by FLIPR assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 522.58, ALogP 4.85, HBA 11, HBD 0, PSA 102.37, QED 0.28
Compound (SMILES): COc1cc(OCc2cccc(C3(OC)CCOCC3)n2)c2cc(-c3cn4nc([C@H](C)F)sc4n3)oc2c1
InChIKey: ZOVYPYLKDRJEGX-INIZCTEOSA-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 before agonist addition by FLIPR assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 538.6, ALogP 5.87, HBA 10, HBD 0, PSA 93.14, QED 0.24
Compound (SMILES): COc1cc(OCc2cccc(C3(F)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: ZOBNFMADQCZZIH-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 before agonist addition by FLIPR assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 510.55, ALogP 5.17, HBA 10, HBD 0, PSA 93.14, QED 0.3
Compound (SMILES): COc1cc(OCc2cccc(C3(F)CCOCC3)n2)c2cc(-c3cn4nc([C@H](C)F)sc4n3)oc2c1
InChIKey: ZUYRKVWXEJPNEU-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 before agonist addition by FLIPR assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 526.57, ALogP 6.19, HBA 9, HBD 0, PSA 83.91, QED 0.25
Compound (SMILES): Clc1ccc(Cl)c(CN2CCN(c3nc4cc(Br)ccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: BULNZKNHFCGULS-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 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 507.26, ALogP 5.6, HBA 5, HBD 1, PSA 44.29, QED 0.49
Compound (SMILES): N#Cc1ccc2nc(NCCC(F)(F)F)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: NOGROXYZJSZUDN-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 476.45, ALogP 4.47, HBA 6, HBD 1, PSA 68.08, QED 0.53
Compound (SMILES): Fc1ccc(CC2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: XIGCUVMVHKFCSN-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.47, ALogP 4.94, HBA 4, HBD 1, PSA 41.05, QED 0.67
Compound (SMILES): N#Cc1ccc2nc(Nc3cccnc3)c(N3CCC(Cc4ccc(F)cc4F)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: OIZDDJAQNTUORC-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 456.5, ALogP 5.38, HBA 6, HBD 1, PSA 77.73, QED 0.43
Compound (SMILES): N#Cc1cc2nc(NC3CC3)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc2cn1.O=C(O)C(F)(F)F
InChIKey: IOVOBYZOKYMCIH-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 438.46, ALogP 4.68, HBA 6, HBD 1, PSA 77.73, QED 0.62
Compound (SMILES): N#Cc1cc2nc(N3CCC([C@H](F)c4ccc(F)cc4F)CC3)c(NC3CC3)nc2cn1
InChIKey: MFIFAPAXXHYXQB-NRFANRHFSA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 438.46, ALogP 4.68, HBA 6, HBD 1, PSA 77.73, QED 0.62
Compound (SMILES): N#Cc1cc2nc(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)c(NC3CC3)nc2cn1
InChIKey: MFIFAPAXXHYXQB-OAQYLSRUSA-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 438.46, ALogP 4.68, HBA 6, HBD 1, PSA 77.73, QED 0.62
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1ccccc1Cl)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: USCAQLGUOZBQGQ-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 407.91, ALogP 4.35, HBA 6, HBD 1, PSA 71.01, QED 0.63
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1cc(F)ccc1Cl)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: FJFCNCSCTAFZSS-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 425.9, ALogP 4.49, HBA 6, HBD 1, PSA 71.01, QED 0.61
Compound (SMILES): Cl.O=C(c1cccc(F)c1Cl)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: NGNYQCSZIHZMRE-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 425.9, ALogP 4.49, HBA 6, HBD 1, PSA 71.01, QED 0.61
Compound (SMILES): O=C(c1c(F)cccc1Cl)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: FTDZFNUBIATCDP-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 425.9, ALogP 4.49, HBA 6, HBD 1, PSA 71.01, QED 0.61
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-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 = 6 nM (pChEMBL 8.220000267028809)
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(c1ccsc1)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: KMLPUAWLJQCPGB-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 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 379.49, ALogP 3.76, HBA 7, HBD 1, PSA 71.01, QED 0.68
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-GNAFDRTKSA-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 496.54, ALogP 4.65, HBA 6, HBD 1, PSA 74.25, QED 0.54
Compound (SMILES): CSc1ccc(F)c(C(=O)C2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: FICQYONYNHSKMT-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 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 437.54, ALogP 4.56, HBA 7, HBD 1, PSA 71.01, QED 0.45
Compound (SMILES): COc1ccc2nc(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c(NC3CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: VVXJQGGGAGFDPL-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 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 458.39, ALogP 4.84, HBA 6, HBD 1, PSA 53.52, QED 0.57
Compound (SMILES): Clc1ccc(Cl)c(CN2CCN(c3nc4ccncc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: NDNDKDJSSWYMMV-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 429.36, ALogP 4.23, HBA 6, HBD 1, PSA 57.18, QED 0.66
Compound (SMILES): N#Cc1ccc2nc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)c(NC3CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: CNMJNLNQPINAKS-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 432.92, ALogP 3.69, HBA 6, HBD 1, PSA 85.15, QED 0.68
Compound (SMILES): Cc1ccc(C)c(CN2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: RPRNUANLWPEKBZ-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 388.52, ALogP 3.54, HBA 6, HBD 1, PSA 57.18, QED 0.72
Compound (SMILES): Fc1cc(F)c(CN2CCN(c3nc4cnccc4nc3NC3CC3)CC2)cc1F.O=C(O)C(F)(F)F
InChIKey: XRXLYQFYCQUTHW-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.44, ALogP 3.34, HBA 6, HBD 1, PSA 57.18, QED 0.65
Compound (SMILES): N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: UJHLSLCZUNHXBT-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 536.97, ALogP 4.26, HBA 7, HBD 1, PSA 102.22, QED 0.52
Compound (SMILES): Fc1ccc(Cl)cc1CN1CCN(c2nc3cnccc3nc2NC2CC2)CC1.O=C(O)C(F)(F)F
InChIKey: VKYCRWYQPOOHML-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 412.9, ALogP 3.71, HBA 6, HBD 1, PSA 57.18, QED 0.69
Compound (SMILES): N#Cc1ccc2nc(NC3CC(=O)C3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: MBGPCMYFXWWVNI-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 481.39, ALogP 4.27, HBA 7, HBD 1, PSA 85.15, QED 0.58
Compound (SMILES): N#Cc1ccc2nc(NCCF)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: IYSXQBMXUNWEOZ-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 438.89, ALogP 3.5, HBA 6, HBD 1, PSA 85.15, QED 0.66
Compound (SMILES): N#Cc1ccc2nc(Nc3ccon3)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: QHPCZMQUKIXZLW-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 = 15430 nM (pChEMBL 4.809999942779541)
Descriptors: MW 459.9, ALogP 3.85, HBA 8, HBD 1, PSA 111.18, QED 0.49
Compound (SMILES): Clc1ccc(Cl)c(CN2CCN(c3nc4cncc(Cl)c4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: DSSPBFNNXJUXED-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 463.8, ALogP 4.88, HBA 6, HBD 1, PSA 57.18, QED 0.58
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4ccncc4nc3NCC(F)F)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: XUYKGXUHUPGVHT-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 420.41, ALogP 3.3, HBA 6, HBD 1, PSA 57.18, QED 0.62
Compound (SMILES): Fc1cc(F)c(CN2CCN(c3nc4ccncc4nc3Nc3cccnc3)CC2)cc1F.O=C(O)C(F)(F)F
InChIKey: SYDKIDKHGWVTBL-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 451.46, ALogP 3.9, HBA 7, HBD 1, PSA 70.07, QED 0.46
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4cnncc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: RMWNLXQXMHOQRH-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 397.43, ALogP 2.59, HBA 7, HBD 1, PSA 70.07, QED 0.71
Compound (SMILES): Cc1cccc(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: TXZSWQSUXNFHFL-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 = 17687 nM (pChEMBL 4.75)
Descriptors: MW 373.5, ALogP 3.83, HBA 5, HBD 1, PSA 44.29, QED 0.74
Compound (SMILES): Cc1cccc(CN2CCN(c3nc4cccnc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: WWUBAPDMBBREGO-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 = 45394 nM (pChEMBL 4.340000152587891)
Descriptors: MW 374.49, ALogP 3.23, HBA 6, HBD 1, PSA 57.18, QED 0.74
Compound (SMILES): Cc1cccc(CN2CCN(c3nc4ncccc4nc3NC3CC3)CC2)c1
InChIKey: ZZSGIYIJAYNSHM-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 374.49, ALogP 3.23, HBA 6, HBD 1, PSA 57.18, QED 0.74
Compound (SMILES): Clc1cccc(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: SEFWAMLWMMTRSR-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 = 40644 nM (pChEMBL 4.389999866485596)
Descriptors: MW 393.92, ALogP 4.18, HBA 5, HBD 1, PSA 44.29, QED 0.7
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)cc1Cl.O=C(O)C(F)(F)F
InChIKey: QJJHNHUVXOXUAV-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 = 10070 nM (pChEMBL 5)
Descriptors: MW 437.93, ALogP 3.83, HBA 6, HBD 1, PSA 70.59, QED 0.65
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc2nc(N3CCN(Cc4ccncc4)CC3)c(NC3CC3)nc2c1
InChIKey: ZLHVESKVBOTJBQ-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 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 360.46, ALogP 2.92, HBA 6, HBD 1, PSA 57.18, QED 0.75
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)nc1
InChIKey: CWKHCSXZBXWMON-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 = 69180 nM (pChEMBL 4.159999847412109)
Descriptors: MW 360.46, ALogP 2.92, HBA 6, HBD 1, PSA 57.18, QED 0.75
Compound (SMILES): Clc1cccc(CN2CCN(c3nc4ccccc4nc3Nc3ccc(Br)cc3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: OFOHEGRIMYYLPS-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 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 508.85, ALogP 6.11, HBA 5, HBD 1, PSA 44.29, QED 0.35
Compound (SMILES): Clc1cccc(CN2CCN(c3nc4cccnc4nc3Nc3ccccc3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: AWAUBBIHOYYBAP-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 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 430.94, ALogP 4.74, HBA 6, HBD 1, PSA 57.18, QED 0.49
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3nc2N2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: FNJNJTMPLHJVDE-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 = 26240 nM (pChEMBL 4.579999923706055)
Descriptors: MW 443.98, ALogP 5.66, HBA 5, HBD 1, PSA 44.29, QED 0.43
Compound (SMILES): COc1ccc(Nc2nc3ccccc3nc2N2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: KDXAHCWOHVXKGN-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 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 459.98, ALogP 5.36, HBA 6, HBD 1, PSA 53.52, QED 0.42
Compound (SMILES): Clc1ccc(Cl)c(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: DRLTXCGCWOUXTI-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 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 428.37, ALogP 4.83, HBA 5, HBD 1, PSA 44.29, QED 0.63
Compound (SMILES): Fc1ccc(Nc2nc3ccccc3nc2N2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: UXBAYFCICYRDAN-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 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 447.95, ALogP 5.49, HBA 5, HBD 1, PSA 44.29, QED 0.44
Compound (SMILES): O=C(O)C(F)(F)F.O=C(c1cc(Cl)ccc1Cl)N1CCN(c2nc3ccccc3nc2NC2CCCC2)CC1
InChIKey: MIDHDXXMSILDGH-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 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 470.4, ALogP 5.25, HBA 5, HBD 1, PSA 61.36, QED 0.56
Compound (SMILES): Clc1ccc(Cl)c(CN2CCN(c3nc4ccccc4nc3NCC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: XUUGSPMVNDHHCK-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 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 442.39, ALogP 5.08, HBA 5, HBD 1, PSA 44.29, QED 0.58
Compound (SMILES): Clc1ccc(Cl)c(CN2CCN(c3nc4ccc(Br)cc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: VVSRPNODNDHTEW-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 507.26, ALogP 5.6, HBA 5, HBD 1, PSA 44.29, QED 0.49
Compound (SMILES): COc1ccc(OC2CCN(c3nc4cnncc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: FUBLJJZAFRFLQH-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 410.45, ALogP 3.19, HBA 8, HBD 1, PSA 85.29, QED 0.66
Compound (SMILES): COc1ccc(CN2CCN(c3nc4cnc(C(=O)N(C)C)cc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: BJJQIWDHMXNNHV-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 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 479.56, ALogP 2.77, HBA 8, HBD 1, PSA 86.72, QED 0.55
Compound (SMILES): Fc1ccc(OC2CCN(c3nc4cnncc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: OVOLGTKSJIQYPC-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 398.42, ALogP 3.32, HBA 7, HBD 1, PSA 76.06, QED 0.71
Compound (SMILES): COc1ccc(OC2CCN(c3nc4cnncc4nc3NC(C)C)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: SWSCLQSICIWPPG-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 412.47, ALogP 3.44, HBA 8, HBD 1, PSA 85.29, QED 0.66
Compound (SMILES): CC(C)Nc1nc2cnncc2nc1N1CCC(Oc2ccc(F)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: IYRLGTZUJTZUND-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.43, ALogP 3.57, HBA 7, HBD 1, PSA 76.06, QED 0.7
Compound (SMILES): COc1ccc(CC2CCN(c3nc4cnc(C#N)cc4nc3NC(C)C)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: ORDWMEGFNKBYAA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 434.52, ALogP 4.32, HBA 7, HBD 1, PSA 86.96, QED 0.62
Compound (SMILES): CC(C)Nc1nc2cnncc2nc1N1CCC([C@@H](F)c2ccc(F)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: NWJROFFJFMXRJS-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.45, ALogP 4.45, HBA 6, HBD 1, PSA 66.83, QED 0.66
Compound (SMILES): C[C@@H]1C[C@H]1Nc1nc2cnncc2nc1N1CCC([C@@H](F)c2ccc(F)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: OLVMOTHGDVQQFX-QWPAKACCSA-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 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 428.46, ALogP 4.45, HBA 6, HBD 1, PSA 66.83, QED 0.65
Compound (SMILES): O=C(NC1CCNCC1)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIKey: ITBAAQYBVUPCCT-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 342.42, ALogP 2.48, HBA 5, HBD 4, PSA 90.04, QED 0.59
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H](O)C(F)F)cc2)c2ccc(-c3ccc(F)cc3)cc2c1
InChIKey: DMLFHHSWRXOXCX-HSZRJFAPSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.4, ALogP 6.31, HBA 2, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): COc1ccccc1COc1cc(C(=O)O)cc2cc(OCc3ccccc3)ccc12
InChIKey: OOMVZMBAXRQHKS-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.46, ALogP 5.7, HBA 4, HBD 1, PSA 64.99, QED 0.4
Compound (SMILES): Cc1cccc(C)c1COc1ccc2c(-c3ccc(C(C)(C)O)cc3)cc(C(=O)O)cc2c1
InChIKey: SWFJMBUUVKRSMF-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 440.54, ALogP 6.63, HBA 3, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): Cc1cccc(C)c1COc1ccc2c(-c3ccc(CO)cc3)cc(C(=O)O)cc2c1
InChIKey: WRLDRVNAKVVTKN-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 412.49, ALogP 5.89, HBA 3, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1COc1ccc2c(-c3ccsc3)cc(C(=O)O)cc2c1
InChIKey: IQFDADWRMUMNCU-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 442.46, ALogP 7.17, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CC(=O)c1ccc(-c2cc(C(=O)O)cc3cc(OCc4c(C)cccc4C)ccc23)cc1
InChIKey: UIXKFBWGTOEIRG-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 424.5, ALogP 6.6, HBA 3, HBD 1, PSA 63.6, QED 0.35
Compound (SMILES): O=C(O)c1cc(-c2ccsc2)c2ccc(OCc3c(Cl)cccc3Br)cc2c1
InChIKey: VTVQYRUDJDOBEU-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 473.78, ALogP 7.26, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): Cc1cccc(C)c1COc1ccc2c(-c3ccc(O)cc3)cc(C(=O)O)cc2c1
InChIKey: SJTAPUAIUJLRMF-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 398.46, ALogP 6.11, HBA 3, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): Cc1cccc(C)c1COc1ccc2c(-c3ccc4c(c3)OCO4)cc(C(=O)O)cc2c1
InChIKey: JOGSWTGSSAHJRM-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 426.47, ALogP 6.13, HBA 4, HBD 1, PSA 64.99, QED 0.42
Compound (SMILES): Cc1ccc(Cl)c(COc2ccc3c(-c4ccsc4)cc(C(=O)O)cc3c2)c1F
InChIKey: FHIJHKXBLZZSQR-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 426.9, ALogP 6.95, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)c2ccc(OCc3c(Cl)ccc(Cl)c3Cl)cc2c1
InChIKey: XIONEQPHGCQMEU-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.74, ALogP 7.74, HBA 2, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): Cc1cccc(C)c1COc1ccc2c(-c3ccc(C=O)cc3)cc(C(=O)O)cc2c1
InChIKey: DJGWZQMFVGNLGZ-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 410.47, ALogP 6.21, HBA 3, HBD 1, PSA 63.6, QED 0.38
Compound (SMILES): O=C(O)c1cc(-c2ccsc2)c2ccc(OCc3c(F)cccc3F)cc2c1
InChIKey: SSEXWPQCIFQOPU-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 396.41, ALogP 6.12, HBA 3, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): CS(=O)(=O)c1cc(-c2cc(C(=O)O)cc3cc(-c4ccc(OC(F)(F)F)cc4)ccc23)cs1
InChIKey: VSZHLGQACVIIKR-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 492.5, ALogP 6.24, HBA 5, HBD 1, PSA 80.67, QED 0.36
Compound (SMILES): O=C(O)c1cc(-c2ccsc2)c2ccc(OCc3c(Br)cccc3Br)cc2c1
InChIKey: QREHPJZDXIUPDR-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 518.23, ALogP 7.37, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): O=C(O)c1cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2c(-c2ccc([C@@H](O)C(F)F)cc2)c1F
InChIKey: LXAJFAJKTJQVQD-HSZRJFAPSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 490.4, ALogP 7.33, HBA 2, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): O=C(O)c1cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2c(-c2ccc([C@H](O)C(F)(F)F)cc2)c1F
InChIKey: NZRUHWBREXSLJN-QHCPKHFHSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 508.39, ALogP 7.63, HBA 2, HBD 2, PSA 57.53, QED 0.28
Compound (SMILES): O=C(O)c1cc(-c2ccsc2)c2ccc(OCc3cc(C(F)(F)F)ccc3Cl)cc2c1
InChIKey: CDOUUYGWXLTRKO-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 462.88, ALogP 7.52, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIKey: LJPSIRPRIUNDAT-JTQLQIEISA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 342.42, ALogP 2.48, HBA 5, HBD 4, PSA 90.04, QED 0.59
Compound (SMILES): O=C(NC1CCCNC1)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIKey: LJPSIRPRIUNDAT-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) using FITC-labeled histone-H3 peptide substrate incubated for 0.5 hrs by fluorescence polarization based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 342.42, ALogP 2.48, HBA 5, HBD 4, PSA 90.04, QED 0.59