lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3ccc(F)cc3)ccc1-2
InChIKey: CEVGGJKJTXISSK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 422.46, ALogP 3.74, HBA 6, HBD 0, PSA 62.58, QED 0.61
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3ccccc3[N+](=O)[O-])ccc1-2
InChIKey: XLWJXAQVSMQEKJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 449.46, ALogP 3.51, HBA 8, HBD 0, PSA 105.72, QED 0.4
Compound (SMILES): COC(=O)c1ccc(COc2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)cc1
InChIKey: HNJNMWYFPRLYNK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.5, ALogP 3.39, HBA 8, HBD 0, PSA 88.88, QED 0.5
Compound (SMILES): COC(=O)c1cccc(COc2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)c1
InChIKey: GBRTVQYLSDTMQQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 462.5, ALogP 3.39, HBA 8, HBD 0, PSA 88.88, QED 0.5
Compound (SMILES): O=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2
InChIKey: NCMBFIUQGPCCRX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 469.5, ALogP 3.66, HBA 8, HBD 0, PSA 84.7, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIKey: GWTXJMQUMPLBNA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 492.53, ALogP 3.41, HBA 9, HBD 0, PSA 98.11, QED 0.48
Compound (SMILES): O=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCC3COc4ccccc4O3)ccc1-2
InChIKey: OWVGWLPTCNSZCB-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 526.55, ALogP 3.9, HBA 9, HBD 0, PSA 90.27, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIKey: QIQHCOKFDZQAES-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.42, ALogP 2.15, HBA 8, HBD 1, PSA 109.11, QED 0.63
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3cccc([N+](=O)[O-])c3)ccc1-2
InChIKey: DIFYITUPDQZSRN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 in human human buffy coat neutrophils assessed as inhibition of cell migration towards embelin pre-incubated for 30 mins and measured after 1 hr by ATPlite luminescence ATP detection assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 449.46, ALogP 3.51, HBA 8, HBD 0, PSA 105.72, QED 0.4
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3ccc([N+](=O)[O-])cc3)ccc1-2
InChIKey: VFXVCGBHKTXRDX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 449.46, ALogP 3.51, HBA 8, HBD 0, PSA 105.72, QED 0.4
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)cc1
InChIKey: LACBASXDMHFSOO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 418.49, ALogP 3.91, HBA 6, HBD 0, PSA 62.58, QED 0.61
Compound (SMILES): COc1ccc(COc2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)cc1
InChIKey: MMNJBIZBKGFQMS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 434.49, ALogP 3.61, HBA 7, HBD 0, PSA 71.81, QED 0.57
Compound (SMILES): O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3ccc4ccccc4c3)ccc1-2
InChIKey: HGTAQQJTRAVPEN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 454.53, ALogP 4.76, HBA 6, HBD 0, PSA 62.58, QED 0.42
Compound (SMILES): Cc1ccccc1COc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: LRJXFCQOLQBJHW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 418.49, ALogP 3.91, HBA 6, HBD 0, PSA 62.58, QED 0.61
Compound (SMILES): COc1ccccc1OCCOc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIKey: VVUYISLTYQNTKG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 464.52, ALogP 3.49, HBA 8, HBD 0, PSA 81.04, QED 0.45
Compound (SMILES): COc1cccc(OCCOc2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)c1
InChIKey: MNQAXHOFDACTBQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM HEPES at pH 7.4 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 464.52, ALogP 3.49, HBA 8, HBD 0, PSA 81.04, QED 0.45
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C/c3ccc(O)c(O)c3)S2)c1C
InChIKey: USTZKVKLINTJHZ-SXGWCWSVSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.4, ALogP 3.8, HBA 5, HBD 3, PSA 81.92, QED 0.57
Compound (SMILES): COc1ccc(NC(c2ccccn2)c2ccc3cccnc3c2O)cc1
InChIKey: VBEITGLBDAOQQK-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 10260 nM (pChEMBL 4.989999771118164)
Descriptors: MW 357.41, ALogP 4.55, HBA 5, HBD 2, PSA 67.27, QED 0.55
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2cccnc2)ccc2cccnc12
InChIKey: GQODCZOMDGLLAB-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 328.38, ALogP 3.93, HBA 5, HBD 2, PSA 70.93, QED 0.59
Compound (SMILES): COc1cc(OCc2csc(N3CCN(C)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: LASKSKRPEGVYCU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 512.62, ALogP 4.01, HBA 12, HBD 0, PSA 90.39, QED 0.32
Compound (SMILES): CCc1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1
InChIKey: MJFCEHWKFQBBPB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 442.52, ALogP 4.82, HBA 10, HBD 0, PSA 83.91, QED 0.36
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(F)cc3F)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GWCXCLKTCNYYAT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 526.55, ALogP 6.2, HBA 10, HBD 0, PSA 83.91, QED 0.24
Compound (SMILES): COc1cc(OCc2csc(-c3cccc(F)c3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KPDQLGWPKZUSLX-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 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 508.56, ALogP 6.06, HBA 10, HBD 0, PSA 83.91, QED 0.26
Compound (SMILES): COc1cc(OCc2csc(-c3ccccc3F)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: KEVRJCAWCJSNND-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 508.56, ALogP 6.06, HBA 10, HBD 0, PSA 83.91, QED 0.26
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(Cl)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: IJPUQDMDDXMQAX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 525.01, ALogP 6.58, HBA 10, HBD 0, PSA 83.91, QED 0.23
Compound (SMILES): COc1cc(OCc2csc(-c3ccncc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: OLKUSWOEHSSOHD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 491.55, ALogP 5.32, HBA 11, HBD 0, PSA 96.8, QED 0.3
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(OC(F)(F)F)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MJGCBTQTZGQXFN-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 574.56, ALogP 6.82, HBA 11, HBD 0, PSA 93.14, QED 0.2
Compound (SMILES): COc1cc(OCc2csc(-c3cccnc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: MHATUTMMUWIFBA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 491.55, ALogP 5.32, HBA 11, HBD 0, PSA 96.8, QED 0.3
Compound (SMILES): N#Cc1cc2nc(NC3CC3)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc2cn1
InChIKey: OPCAETGRTOUXGY-OAQYLSRUSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP 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): O=C(c1cc2nc(NC3CC3)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc2cn1)N1CCC1
InChIKey: CHSNUCJVBNKKJL-HSZRJFAPSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP 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): COc1ccc2nc(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c(NC3CC3)nc2c1
InChIKey: AKHUWDKCXHSVEJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
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
InChIKey: SOSOIWVDPXJQPS-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 429.36, ALogP 4.23, HBA 6, HBD 1, PSA 57.18, QED 0.66
Compound (SMILES): Fc1ccc(Cl)cc1CN1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIKey: SZEKFAIEHFMLBA-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 412.9, ALogP 3.71, HBA 6, HBD 1, PSA 57.18, QED 0.69
Compound (SMILES): Cc1cccc(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c1
InChIKey: WRBYOTSWEJDNOE-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.5, ALogP 3.83, HBA 5, HBD 1, PSA 44.29, QED 0.74
Compound (SMILES): Clc1ccc(Cl)c(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c1
InChIKey: SGPLPRYLDBSRPK-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 428.37, ALogP 4.83, HBA 5, HBD 1, PSA 44.29, QED 0.63
Compound (SMILES): COc1ccc(OC2CCN(c3nc4cnncc4nc3NC3CC3)CC2)c(F)c1
InChIKey: CHGGFUGLNUBFDE-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 410.45, ALogP 3.19, HBA 8, HBD 1, PSA 85.29, QED 0.66
Compound (SMILES): COc1cc(OCc2csc(C3(N)CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: XXWNWJJFDQQRCY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: FLIPR Assay: Briefly, HEK293 EBNA PAR4 clone 20664.1J cells were plated 24 hrs. prior to experiment in 384 well, Poly-D-Lysine coated, black, clear bottom plates (Greiner Bio-One, Monroe, N.C.). Cells were plated at 20,000 cells/well in 20 μA growth medium and incubated at 37° C. with 5% CO2 overnight. At time of assay, media was replaced with 40 μl 1× Hank's Buffered Saline Solution (HBSS) (with 10 mM HEPES) and 20 μl test compound also diluted in 1×HBSS buffer was added at various concentrations and 0.67% DMSO final concentration on the FDSS for agonist measurement. The cells were then incubated for 30 minutes at room temperature followed by addition of 20 μl of agonist peptide for antagonist measurement on the FDSS. The agonist peptide H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 for PAR4 antagonist screen or SFFLRR for PAR1 counter screen were routinely tested to ensure a response at EC50 in the assay (˜2.5 μM for H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 and 600 nM for SFFLRR).
Measurement: EC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 513.6, ALogP 4.22, HBA 12, HBD 1, PSA 119.16, QED 0.34
Compound (SMILES): N#Cc1cccc(C(=O)C2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1
InChIKey: GWOQHSURYUKLDM-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP 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): Clc1ccc(Cl)c(CN2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1
InChIKey: KRTQXRRYWHBJRW-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 429.36, ALogP 4.23, HBA 6, HBD 1, PSA 57.18, QED 0.66
Compound (SMILES): O=C(c1cc2nc(NC3CC3)c(N3CCC([C@H](F)c4ccc(F)cc4F)CC3)nc2cn1)N1CCC1
InChIKey: CHSNUCJVBNKKJL-QHCPKHFHSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP 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
Compound (SMILES): Fc1ccc(F)c(CN2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1
InChIKey: LKVMHHYNRPQUIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 396.45, ALogP 3.2, HBA 6, HBD 1, PSA 57.18, QED 0.71
Compound (SMILES): Cn1c(N2CCOC(c3ccc4c(c3)CCC(=O)N4)C2)nc(-c2ccncc2F)cc1=O
InChIKey: RMRXKEWWKKJXMG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 435.46, ALogP 2.44, HBA 7, HBD 1, PSA 89.35, QED 0.68
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ncc(C(F)(F)F)cc3Cl)c2C1
InChIKey: KYDLIDYIDLJOAK-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1128 nM (pChEMBL 5.949999809265137)
Descriptors: MW 479.29, ALogP 5.24, HBA 6, HBD 1, PSA 77.73, QED 0.55
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)cn3)c2C1
InChIKey: DRTIWPFAAYZULE-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 4886 nM (pChEMBL 5.309999942779541)
Descriptors: MW 444.85, ALogP 4.59, HBA 6, HBD 1, PSA 77.73, QED 0.63
Compound (SMILES): COc1ccc([C@H](CC(=O)OC(C)(C)C)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: MFCVGUZDHIOJKW-QFIPXVFZSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.02, ALogP 4.85, HBA 9, HBD 1, PSA 113.26, QED 0.44
Compound (SMILES): COc1ccc([C@@H](CC(=O)O)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: RFCAFNGQFYTNPB-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.91, ALogP 3.6, HBA 8, HBD 2, PSA 124.26, QED 0.54
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(N[C@H](CCO)c3ccc(C(F)(F)F)nc3)c2C1
InChIKey: QOIFCLJEPSYLBI-GOSISDBHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 488.9, ALogP 4.51, HBA 7, HBD 2, PSA 97.96, QED 0.53
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](CCO)c4ccc(C)nc4)c3C2)c(C#N)c1
InChIKey: WDRMEYJAYGWMTR-OAQYLSRUSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 414.51, ALogP 3.46, HBA 7, HBD 2, PSA 97.96, QED 0.64
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](CCO)c4ccc(C(F)F)nc4)c3C2)c(C#N)c1
InChIKey: LBYHKHGKXHAAOR-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 450.49, ALogP 4.09, HBA 7, HBD 2, PSA 97.96, QED 0.56
Compound (SMILES): COc1ccc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: VQGCAJGJIGUZTA-HXUWFJFHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.49, ALogP 2.77, HBA 8, HBD 2, PSA 107.19, QED 0.63
Compound (SMILES): COc1ccc([C@@H](CCO)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: PXQXKFDRXQKIIW-HXUWFJFHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.51, ALogP 3.16, HBA 8, HBD 2, PSA 107.19, QED 0.59
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NC(CCO)c4ccc(C(F)(F)F)nc4)c3C2)c(C#N)c1
InChIKey: MPEWWUPGWDTWHF-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 468.48, ALogP 4.17, HBA 7, HBD 2, PSA 97.96, QED 0.56
Compound (SMILES): COC[C@@H](Nc1ncnc2c1CN(c1ccc(C)cc1C#N)CC2)c1ccc(OC)nc1
InChIKey: OHKYSCNGLWLOFA-OAQYLSRUSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.51, ALogP 3.42, HBA 8, HBD 1, PSA 96.19, QED 0.61
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(Cl)nc4)c3C2)c(C#N)c1
InChIKey: QTXDILFONAWWKU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.88, ALogP 3.88, HBA 6, HBD 1, PSA 77.73, QED 0.68
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(Cl)cn4)c3C2)c(C#N)c1
InChIKey: FZGBLBWJZIIIIW-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.88, ALogP 3.88, HBA 6, HBD 1, PSA 77.73, QED 0.73
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccccn4)c3C2)c(C#N)c1
InChIKey: OOBDNLPKQOOZRU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1674 nM (pChEMBL 5.78000020980835)
Descriptors: MW 356.43, ALogP 3.23, HBA 6, HBD 1, PSA 77.73, QED 0.77
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(C5CC5)cn4)c3C2)c(C#N)c1
InChIKey: UZBQPRXVKUBNPY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 396.5, ALogP 4.1, HBA 6, HBD 1, PSA 77.73, QED 0.7
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4cnc(C)nc4N)c3C2)c(C#N)c1
InChIKey: RCAMJYBTCSWONV-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 386.46, ALogP 2.51, HBA 8, HBD 2, PSA 116.64, QED 0.7
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ncc(Cl)cc4Cl)c3C2)c(C#N)c1
InChIKey: OQZFQIHVHFJDIX-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.32, ALogP 4.53, HBA 6, HBD 1, PSA 77.73, QED 0.66
Compound (SMILES): CCc1ccc(CNc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: NWXLZEXLJBKNDM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.49, ALogP 3.79, HBA 6, HBD 1, PSA 77.73, QED 0.72
Compound (SMILES): COc1ccc([C@@H](CCO)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: WGEAJRHESRGMBU-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 450.93, ALogP 3.5, HBA 8, HBD 2, PSA 107.19, QED 0.56
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(N)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: CVARYQGFQNOCPT-GOSISDBHSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 381.41, ALogP 2.14, HBA 7, HBD 1, PSA 86.27, QED 0.7
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(C(=O)N4CCOCC4)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: MQRSMSTYRLRBBU-JOCHJYFZSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 479.51, ALogP 2.03, HBA 8, HBD 0, PSA 89.79, QED 0.57
Compound (SMILES): COc1ccc(NC(C)=O)cc1[C@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1
InChIKey: WAFOICHCNNXFKA-OAQYLSRUSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 453.47, ALogP 2.53, HBA 8, HBD 1, PSA 98.58, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)c1
InChIKey: NAKQANKALBCSRB-HXUWFJFHSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 423.45, ALogP 2.52, HBA 7, HBD 1, PSA 89.35, QED 0.69
Compound (SMILES): Cn1c(N2CCN[C@@H](c3ccc(-c4ncon4)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: SLDPFBXUAPNNMX-LJQANCHMSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 433.45, ALogP 2.18, HBA 9, HBD 1, PSA 101.97, QED 0.52
Compound (SMILES): Cc1nc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)no1
InChIKey: OJFBBODEMJKCGV-HXUWFJFHSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 447.47, ALogP 2.49, HBA 9, HBD 1, PSA 101.97, QED 0.51
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc(NC(C)=O)nc2)c1F
InChIKey: SRBBOMBEHYDUNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 429.86, ALogP 2.63, HBA 6, HBD 3, PSA 130.15, QED 0.62
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC(C)C)nc2)c1F
InChIKey: FKMIDKFGUSTAIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 428.92, ALogP 4.1, HBA 5, HBD 3, PSA 100.19, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC(=O)N3CCCC3)nc2)c1F
InChIKey: KJIRGNWHHGJHJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 483.95, ALogP 3.91, HBA 5, HBD 3, PSA 120.5, QED 0.55
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2ccc(NC(C)=O)nc2)c1F
InChIKey: OQUFFWRSVMOREL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 412.42, ALogP 2.72, HBA 5, HBD 3, PSA 117.26, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC3CCCC3)nc2)c1F
InChIKey: FNTLCAGZNVQXTA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf 1 (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 454.96, ALogP 4.63, HBA 5, HBD 3, PSA 100.19, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cc(-c3ccc(Cl)cc3)n[nH]2)c1F
InChIKey: ALIYGCIVOHXRGL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 471.34, ALogP 4.93, HBA 4, HBD 3, PSA 103.95, QED 0.45
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(Nc3ncc(C)s3)nc2)c1F
InChIKey: DVSAKSWEWPBWQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 483.98, ALogP 4.79, HBA 7, HBD 3, PSA 113.08, QED 0.42
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)c1F
InChIKey: GCLDAKXEOCSRCQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of A-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 503.41, ALogP 4.98, HBA 6, HBD 2, PSA 101.05, QED 0.45
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3ccccc3c2)c1F
InChIKey: RBZANJBJFUKPPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 421.88, ALogP 4.43, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC3CC3)nc2)c1F
InChIKey: FIRWVYAOEXPPDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 426.9, ALogP 3.85, HBA 5, HBD 3, PSA 100.19, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NCc3cccs3)nc2)c1F
InChIKey: NZRAONTUJYLWKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 482.99, ALogP 4.95, HBA 6, HBD 3, PSA 100.19, QED 0.4
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NCc3ccccc3)nc2)c1F
InChIKey: ONPHNVBFVXFPQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 476.96, ALogP 4.89, HBA 5, HBD 3, PSA 100.19, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3ccccn23)c1F
InChIKey: XQVSRTFBHRXEFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 410.86, ALogP 3.53, HBA 5, HBD 2, PSA 92.57, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(CNc2ccc(NC(C)=O)nc2)c1F
InChIKey: VIBFRNXRUQYPPA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf 1 (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 398.44, ALogP 3.08, HBA 5, HBD 3, PSA 100.19, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(CNc2cnc3ccccc3c2)c1F
InChIKey: UBXTYZPKAFSYPY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf 1 (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 391.44, ALogP 4.28, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(NCc2cnc3ccccc3c2)c1F
InChIKey: NUUOTAFNMNIBRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 391.44, ALogP 4.28, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(COc2cnc3ccccc3c2)c1F
InChIKey: GOLCVFKZKIIDKD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 392.43, ALogP 4.24, HBA 4, HBD 1, PSA 68.29, QED 0.65
Compound (SMILES): CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl
InChIKey: BEYMVCMQFKLZRH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of full-length human GIRK1/4 expresssed in CHO-K1 cells under holding potential at -80 mV by patch clamp method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 515.66, ALogP 4.35, HBA 6, HBD 0, PSA 78.87, QED 0.28
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(NC(=O)C4CCCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: BBWAGXFSWDPRFS-XMMPIXPASA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 491.57, ALogP 4.08, HBA 7, HBD 1, PSA 89.35, QED 0.58
Compound (SMILES): Cc1cc(C2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)ccc1Br
InChIKey: UJAZHUOSUCYRGF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 459.32, ALogP 3.63, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CN(c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1)c1ccccn1
InChIKey: NXYSUIJPAVDDOH-HSZRJFAPSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 472.52, ALogP 3.72, HBA 8, HBD 0, PSA 76.38, QED 0.44
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(NC(=O)C(C)(C)C)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: BDYKEWKCNDACOV-OAQYLSRUSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 465.53, ALogP 3.54, HBA 7, HBD 1, PSA 89.35, QED 0.63
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(N[C@@H]4CCOC4)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: SOXAFPGLQCNFBA-XMSQKQJNSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 451.5, ALogP 2.76, HBA 8, HBD 1, PSA 81.51, QED 0.64
Compound (SMILES): CN(c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1)[C@@H]1CCOC1
InChIKey: WGKPMSWSMQEWSI-AUSIDOKSSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 465.53, ALogP 2.78, HBA 8, HBD 0, PSA 72.72, QED 0.57
Compound (SMILES): Cl.Cl.Cl.Cn1c(N2CCO[C@@H](c3ccc(OCCN4CCOCC4)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: IKDZZGXMWADVAN-DYDNMMRMSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 495.56, ALogP 2.27, HBA 9, HBD 0, PSA 81.95, QED 0.49
Compound (SMILES): COc1ccc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: WYSVPZLGUQQAFO-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.9, ALogP 3.11, HBA 8, HBD 2, PSA 107.19, QED 0.61
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4cccc(C#N)c4)c3C2)c(C#N)c1
InChIKey: XTKCRIWRHDIPGK-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.46, ALogP 3.7, HBA 6, HBD 1, PSA 88.63, QED 0.74
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccn5ccnc5c4)c3C2)c(C#N)c1
InChIKey: QYKQWICOAQCEFR-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 395.47, ALogP 3.48, HBA 7, HBD 1, PSA 82.14, QED 0.57
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc5ocnc5c4)c3C2)c(C#N)c1
InChIKey: XSSBBWWYALHHHM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 396.45, ALogP 3.97, HBA 7, HBD 1, PSA 90.87, QED 0.56