lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(Cl)c(C(=O)C2CCN(c3nc4cnc(Cl)cc4nc3NC3CC3)CC2)c1
InChIKey: CJZSGQYXEQRDRE-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 467.36, ALogP 4.88, HBA 7, HBD 1, PSA 94.8, QED 0.42
Compound (SMILES): CSc1ccc(OC2CCN(c3nc4cnccc4nc3NC3CC3)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: XIZIYZRWDWERFD-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 407.54, ALogP 4.37, HBA 7, HBD 1, PSA 63.17, QED 0.61
Compound (SMILES): COc1ccc(OC2CCN(c3nc4c(C(=O)N(C)C)nccc4nc3NC3CC3)CC2)c(F)c1
InChIKey: ISUROAUUIOKRNW-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 480.54, ALogP 3.5, HBA 8, HBD 1, PSA 92.71, QED 0.55
Compound (SMILES): CN(C)C(=O)c1cc2nc(NC3CC3)c(N3CCN(C(=O)c4cc(F)ccc4Cl)CC3)nc2cn1
InChIKey: SFSONIRWMNCLJL-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 = 1572 nM (pChEMBL 5.800000190734863)
Descriptors: MW 497.96, ALogP 3.06, HBA 7, HBD 1, PSA 94.56, QED 0.58
Compound (SMILES): N#Cc1nccc2nc(NC3CC3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc12.O=C(O)C(F)(F)F
InChIKey: OFKIVYIBXAFPDA-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 421.46, ALogP 3.07, HBA 7, HBD 1, PSA 80.97, QED 0.68
Compound (SMILES): COc1ccc(OC2CCN(c3nc4ccncc4nc3NC(C)C)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: GPCLXKFDNWORJP-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 411.48, ALogP 4.04, HBA 7, HBD 1, PSA 72.4, QED 0.66
Compound (SMILES): CC(C)Nc1nc2cnccc2nc1N1CCC(C(F)c2ccc(F)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: CPIKVJAYXCISOW-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 415.46, ALogP 5.05, HBA 5, HBD 1, PSA 53.94, QED 0.63
Compound (SMILES): CC(C)Nc1nc2cc(C(=O)N(C)C)ncc2nc1N1CCC(Oc2ccc(Cl)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: IJHHTYHSBBKGPH-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 486.98, ALogP 4.39, HBA 7, HBD 1, PSA 83.48, QED 0.55
Compound (SMILES): CC(C)Nc1nc2cc(C(=O)N(C)C)ncc2nc1N1CCN(Cc2ccc(F)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: ZDXMYDZKANUJQW-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 469.54, ALogP 3.15, HBA 7, HBD 1, PSA 77.49, QED 0.59
Compound (SMILES): CC[C@@H](C)Nc1nc2cnncc2nc1N1CCC(Oc2ccc(OC)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: CVNCIBFASUYCCO-PFEQFJNWSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by HTRF based cAMP detection assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.5, ALogP 3.83, HBA 8, HBD 1, PSA 85.29, QED 0.61
Compound (SMILES): COc1ccc(CC2CCN(c3nc4cnncc4nc3NC(C)C)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: HBLOMXJYRARWKP-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.5, ALogP 3.85, HBA 7, HBD 1, PSA 76.06, QED 0.66
Compound (SMILES): CN(C)C(=O)c1cc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2cn1.O=C(O)C(F)(F)F
InChIKey: QGEGEMWTIHILBH-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 492.48, ALogP 3.73, HBA 7, HBD 1, PSA 83.48, QED 0.5
Compound (SMILES): Fc1ccc(OC2CCN(c3nc4ccncc4nc3NC3CCC3)CC2)c(F)c1
InChIKey: LCJLAMYJOWBDDR-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.46, ALogP 4.32, HBA 6, HBD 1, PSA 63.17, QED 0.67
Compound (SMILES): Fc1cc2nc(NC3CC3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2cc1F.O=C(O)C(F)(F)F
InChIKey: KYAZBACYCKMHLZ-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.35, ALogP 5.11, HBA 5, HBD 1, PSA 44.29, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc4cc(C#N)ccc4nc3NC3CC3)CC2)cc1
InChIKey: KZBGESNXTYWAPO-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 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 448.55, ALogP 2.9, HBA 7, HBD 1, PSA 102.22, QED 0.64
Compound (SMILES): N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccccc4F)CC3)nc2c1.O=C(O)C(F)(F)F
InChIKey: KZTGGCMABOVDJC-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 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 452.52, ALogP 2.73, HBA 7, HBD 1, PSA 102.22, QED 0.63
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3oc(=O)[nH]c3c2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: BJYFBCDGWVATFV-CYBMUJFWSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 458.44, ALogP 3.64, HBA 6, HBD 2, PSA 94.05, QED 0.49
Compound (SMILES): CCC(/C=C/C(=O)O)=C\C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O
InChIKey: QVMDFASEUVGRGL-BDLMUKIXSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P62139
Assay: Inhibition of purified rabbit skeletal muscle protein phosphatase 1 using DiFMUP substrate incubated for 30 mins
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 650.76, ALogP 3.4, HBA 11, HBD 4, PSA 201.8, QED 0.06
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H](C)CO)cc(-c3nsnc3C(C)C)c2)nc1
InChIKey: XQPINVCNYOHPSK-CQSZACIVSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 396.52, ALogP 3.81, HBA 6, HBD 2, PSA 88, QED 0.66
Compound (SMILES): COCC(C)NC(=O)c1cc(-c2ccc(C)cc2)cc(-c2nnsc2C(C)C)c1
InChIKey: HWJNKRQKRCOPJK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 409.56, ALogP 5.07, HBA 5, HBD 1, PSA 64.11, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-c3snnc3C(C)C)c2)nc1
InChIKey: QGKWEGPZHJOINP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 444.56, ALogP 4.73, HBA 7, HBD 1, PSA 93.55, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H](C)CO)cc(-c3snnc3C(C)C)c2)nc1
InChIKey: ONAOVNAFHOSAPO-CQSZACIVSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 396.52, ALogP 3.81, HBA 6, HBD 2, PSA 88, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)nc3)cc(-c3snnc3C(C)C)c2)nc1
InChIKey: DRWUOGAXURZYOQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 444.56, ALogP 4.73, HBA 7, HBD 1, PSA 93.55, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ncc(C)cn3)cc(-c3snnc3C(C)C)c2)nc1
InChIKey: XDSMVWUQPSBETH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 444.56, ALogP 4.73, HBA 7, HBD 1, PSA 93.55, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-c3nsnc3C(C)C)c2)nc1
InChIKey: GFPCDVNWJYDKRC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 444.56, ALogP 4.73, HBA 7, HBD 1, PSA 93.55, QED 0.46
Compound (SMILES): O=c1[nH]c(=O)c2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2o1
InChIKey: SQEZTSWFAQNQGN-UHFFFAOYSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 472.43, ALogP 2.61, HBA 7, HBD 2, PSA 111.12, QED 0.47
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3oc(=O)[nH]c(=O)c3c2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: KTSDTVXRXOYNGI-CYBMUJFWSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 486.45, ALogP 3, HBA 7, HBD 2, PSA 111.12, QED 0.46
Compound (SMILES): C[C@H]1CN(Cc2c[nH]nc2-c2ccc3oc(=O)[nH]c(=O)c3c2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: KTSDTVXRXOYNGI-ZDUSSCGKSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 486.45, ALogP 3, HBA 7, HBD 2, PSA 111.12, QED 0.46
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: YRBQMVLKROEXIB-CQSZACIVSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 472.47, ALogP 3.8, HBA 6, HBD 2, PSA 86.38, QED 0.6
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: DUVWKEKBPDZXHD-CYBMUJFWSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 458.44, ALogP 3.64, HBA 6, HBD 2, PSA 94.05, QED 0.49
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)C(C(F)(F)F)C3)ccc2O1
InChIKey: GNWZHNVIAXZTNB-UHFFFAOYSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 526.44, ALogP 4.35, HBA 6, HBD 2, PSA 86.38, QED 0.49
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2O1
InChIKey: JZKBSUYGGINQQC-UHFFFAOYSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 458.44, ALogP 3.41, HBA 6, HBD 2, PSA 86.38, QED 0.62
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3C4CC3CN(c3ccc(C(F)(F)F)cn3)C4)ccc2O1
InChIKey: HBWTWQFJOLVXOQ-UHFFFAOYSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 470.46, ALogP 3.56, HBA 6, HBD 2, PSA 86.38, QED 0.61
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)CC3C(F)(F)F)ccc2O1
InChIKey: DZJAEMRRYRUTNJ-UHFFFAOYSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 526.44, ALogP 4.35, HBA 6, HBD 2, PSA 86.38, QED 0.49
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3C4CCC3CN(c3ccc(C(F)(F)F)cn3)C4)ccc2O1
InChIKey: XQOGADFFRPETGZ-UHFFFAOYSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 484.48, ALogP 3.95, HBA 6, HBD 2, PSA 86.38, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)c2cc(-c3n[nH]cc3CN3C4CCC3CN(c3ccc(C(F)(F)F)cn3)C4)ccc2o1
InChIKey: PVMYCDZMJCLKSL-UHFFFAOYSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 498.47, ALogP 3.14, HBA 7, HBD 2, PSA 111.12, QED 0.44
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)[C@H](CF)C3)ccc2O1
InChIKey: ZGWIYTBKDMOMSZ-GOSISDBHSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 490.46, ALogP 3.75, HBA 6, HBD 2, PSA 86.38, QED 0.53
Compound (SMILES): Cc1cccc(N2CCN(Cc3c[nH]nc3-c3ccc4oc(=O)[nH]c(=O)c4c3)CC2)c1C
InChIKey: GXALTZIXKSNMGV-UHFFFAOYSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 431.5, ALogP 2.81, HBA 6, HBD 2, PSA 98.23, QED 0.52
Compound (SMILES): O=C1CNc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2O1
InChIKey: VUKITTXTVLESLC-UHFFFAOYSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 458.44, ALogP 3.14, HBA 7, HBD 2, PSA 86.38, QED 0.46
Compound (SMILES): Cc1cccc(N2CCN(Cc3c[nH]nc3-c3ccc4[nH]c(=O)oc4c3)CC2)c1C
InChIKey: AWMRCKHRQFZQOQ-UHFFFAOYSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 403.49, ALogP 3.45, HBA 5, HBD 2, PSA 81.16, QED 0.55
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)[C@H](C(F)(F)F)C3)ccc2O1
InChIKey: GNWZHNVIAXZTNB-SFHVURJKSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 526.44, ALogP 4.35, HBA 6, HBD 2, PSA 86.38, QED 0.49
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)[C@@H](C(F)(F)F)C3)ccc2O1
InChIKey: GNWZHNVIAXZTNB-GOSISDBHSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 526.44, ALogP 4.35, HBA 6, HBD 2, PSA 86.38, QED 0.49
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)[C@H](CO)C3)ccc2O1
InChIKey: ULUSYFMYSOOJCN-SFHVURJKSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 488.47, ALogP 2.78, HBA 7, HBD 3, PSA 106.61, QED 0.51
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2O1
InChIKey: QCKWMYXATASDQG-UHFFFAOYSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 472.47, ALogP 3.8, HBA 6, HBD 2, PSA 86.38, QED 0.6
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)C3)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: VQQWXCJGARFUOZ-OAHLLOKOSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 470.5, ALogP 3.37, HBA 5, HBD 2, PSA 77.15, QED 0.61
Compound (SMILES): O=C1Cc2ccc(-c3n[nH]cc3CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)cc2CN1
InChIKey: SZSUJSIOUUCNGH-UHFFFAOYSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 470.5, ALogP 3.38, HBA 5, HBD 2, PSA 77.15, QED 0.61
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)ccc2N1
InChIKey: FFLHKLMVZHNSJD-UHFFFAOYSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 471.49, ALogP 3.84, HBA 5, HBD 3, PSA 89.18, QED 0.54
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)N3)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: CWFBMBDUIPMVEH-CQSZACIVSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 471.49, ALogP 3.84, HBA 5, HBD 3, PSA 89.18, QED 0.54
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)C(=O)NC(=O)C3)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: PXTRGOTVCVWVTB-CQSZACIVSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 484.48, ALogP 3.01, HBA 6, HBD 2, PSA 94.22, QED 0.55
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1cc(C#N)ccn1
InChIKey: ZWOPZPJEVJCLRT-OAHLLOKOSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 429.48, ALogP 2.66, HBA 7, HBD 2, PSA 110.17, QED 0.66
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1nccc(C(F)(F)F)n1
InChIKey: GBHBYZVPZVAWRJ-CYBMUJFWSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 473.46, ALogP 3.2, HBA 7, HBD 2, PSA 99.27, QED 0.6
Compound (SMILES): Cc1ccc(N2CCN(Cc3c[nH]nc3-c3ccc4c(c3)CNC(=O)O4)C[C@H]2C)nc1
InChIKey: ZJPNINMNSZMXDS-MRXNPFEDSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 418.5, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.68
Compound (SMILES): C[C@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: YRBQMVLKROEXIB-AWEZNQCLSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 472.47, ALogP 3.8, HBA 6, HBD 2, PSA 86.38, QED 0.6
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1C1CCCCC1
InChIKey: PDCUQVZWLFORRN-MRXNPFEDSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 409.53, ALogP 3.52, HBA 5, HBD 2, PSA 73.49, QED 0.81
Compound (SMILES): C[C@@H]1CN(Cc2n[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: AYKWHCYPQFLJIV-CYBMUJFWSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 473.46, ALogP 3.2, HBA 7, HBD 2, PSA 99.27, QED 0.6
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)C(C)(C)NC(=O)O3)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: FQDSRDKZHKVKTJ-OAHLLOKOSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 500.53, ALogP 4.54, HBA 6, HBD 2, PSA 86.38, QED 0.55
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)C4(CC4)C3)ccc2O1
InChIKey: UFLQONLKMHNDNC-UHFFFAOYSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 484.48, ALogP 3.95, HBA 6, HBD 2, PSA 86.38, QED 0.58
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(C#N)cn1
InChIKey: BQUQYWPSIOCKQL-OAHLLOKOSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 429.48, ALogP 2.66, HBA 7, HBD 2, PSA 110.17, QED 0.66
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(Cl)cn1
InChIKey: IPLIJNUMTRXEJX-CQSZACIVSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 438.92, ALogP 3.44, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)C[C@H]3C(=O)O)ccc2O1
InChIKey: RJIKKTBZWICVET-KRWDZBQOSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 502.45, ALogP 2.87, HBA 7, HBD 3, PSA 123.68, QED 0.49
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)C[C@H]3CO)ccc2O1
InChIKey: LVDFTSOANSYEKG-SFHVURJKSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 488.47, ALogP 2.78, HBA 7, HBD 3, PSA 106.61, QED 0.51
Compound (SMILES): O=C1NCc2cc(-c3n[nH]cc3CN3CCN(c4ccc(C(F)(F)F)cn4)C[C@H]3CF)ccc2O1
InChIKey: TWSPWAGJLLYXEC-GOSISDBHSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 490.46, ALogP 3.75, HBA 6, HBD 2, PSA 86.38, QED 0.53
Compound (SMILES): C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(C(F)(F)F)cc1
InChIKey: KSCRNYAMFJGPJB-OAHLLOKOSA-N
Target: Kinase (SINGLE PROTEIN), Mus musculus
UniProt: B2RXC2
Assay: Inhibition of mouse ITPKb (640 to 942 residues) expressed in Escherichia coli HK100 assessed as reduction in IP3 phosphorylation incubated for 60 mins by kinase-Glo ATP depletion assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 471.48, ALogP 4.41, HBA 5, HBD 2, PSA 73.49, QED 0.59
Compound (SMILES): COc1cc(N(C)C)ccc1-c1nnc(SCC(=O)O)[nH]1
InChIKey: VISAXPVRQVHZCL-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.36, ALogP 1.72, HBA 6, HBD 2, PSA 91.34, QED 0.79
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)O)[nH]2)c(OC)c1C
InChIKey: QPQQEBKERUFPCW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.35, ALogP 1.97, HBA 6, HBD 2, PSA 97.33, QED 0.79
Compound (SMILES): O=C(O)CSc1nnc(-c2ccccc2OCCN2CCCC2)[nH]1
InChIKey: VUWZKYXREWUJAW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.43, ALogP 2.12, HBA 6, HBD 2, PSA 91.34, QED 0.71
Compound (SMILES): O=C(O)CSc1nnc(-c2ccccc2N2CCOCC2)[nH]1
InChIKey: WWNWBIFMRORTRL-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.37, ALogP 1.49, HBA 6, HBD 2, PSA 91.34, QED 0.81
Compound (SMILES): CC(=O)CSc1nnc(-c2cccc(C)c2)[nH]1
InChIKey: UHZARTJJNREECC-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.32, ALogP 2.46, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Cc1cccc(-c2nnc(SCC(=O)N(C)C)[nH]2)c1
InChIKey: KGAQJQXWQDTGRL-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.37, ALogP 1.96, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): Cc1cccc(-c2nnc(SCC(=O)O)n2C)c1
InChIKey: SUTNEWKWNLGTRH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.32, ALogP 1.97, HBA 5, HBD 1, PSA 68.01, QED 0.85
Compound (SMILES): Cc1cccc(-c2nnc(SCCC(=O)O)n2C)c1
InChIKey: GLFHYBJGNYDTTG-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.35, ALogP 2.36, HBA 5, HBD 1, PSA 68.01, QED 0.85
Compound (SMILES): Cc1cccc(-c2nnc(SC(C)C(=O)O)n2C)c1
InChIKey: TZUUFNAHSVODOH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.35, ALogP 2.36, HBA 5, HBD 1, PSA 68.01, QED 0.87
Compound (SMILES): NC(=O)c1ccccc1-c1nnc(SCC(=O)O)[nH]1
InChIKey: ISVJKQQPDUXLBR-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.29, ALogP 0.75, HBA 5, HBD 3, PSA 121.96, QED 0.69
Compound (SMILES): O=C(O)CSc1nnc(-c2ccccc2C(=O)O)[nH]1
InChIKey: IIOVNGLGFJXCSR-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.28, ALogP 1.35, HBA 5, HBD 3, PSA 116.17, QED 0.71
Compound (SMILES): Cc1cccc(-c2nnc(SCC(N)=O)[nH]2)c1
InChIKey: JCFUIQTYGGSXFV-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.31, ALogP 1.36, HBA 4, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): COC(=O)c1ccccc1-c1nnc(SCC(=O)O)[nH]1
InChIKey: WHENEZNFWFIQDC-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.3, ALogP 1.43, HBA 6, HBD 2, PSA 105.17, QED 0.63
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(c3cccnc3)C2=O)ccc1O
InChIKey: DZSDRLYMQDCAPC-RIYZIHGNSA-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 = 40620 nM (pChEMBL 4.389999866485596)
Descriptors: MW 344.42, ALogP 3.2, HBA 6, HBD 1, PSA 62.66, QED 0.68
Compound (SMILES): COc1cc(OCc2csc(N(C)C(C)C)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: OAVHFMUPLMQITQ-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 463.56, ALogP 5.34, HBA 9, HBD 0, PSA 77.92, QED 0.32
Compound (SMILES): COc1cc(OCc2csc(Nc3ccc4scnc4c3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: PVSSXGXYTPAAJK-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 540.63, ALogP 6.85, HBA 11, HBD 1, PSA 99.6, QED 0.23
Compound (SMILES): COc1cc(OCc2csc(N3CCC(N4CCOCC4)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: KEFMZFKILVHXLH-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 560.68, ALogP 4.8, HBA 11, HBD 0, PSA 90.39, QED 0.28
Compound (SMILES): COc1cc(OCc2csc(N3CCC[C@@H]3C)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: PTAHPJGEVGAFSS-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 by FLIPR assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 475.57, ALogP 5.48, HBA 9, HBD 0, PSA 77.92, QED 0.32
Compound (SMILES): COc1cc(OCc2csc(N3CCC[C@H]3C)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: PTAHPJGEVGAFSS-MRXNPFEDSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 475.57, ALogP 5.48, HBA 9, HBD 0, PSA 77.92, QED 0.32
Compound (SMILES): COc1cc(OCc2csc(N3CCN(C)C(C)C3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: JLGQDKDZERGMDQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 504.62, ALogP 4.64, HBA 10, HBD 0, PSA 81.16, QED 0.33
Compound (SMILES): COc1cc(OCc2csc(N3CCOC(C)C3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: TWLKAECSYIFYJQ-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 491.57, ALogP 4.72, HBA 10, HBD 0, PSA 87.15, QED 0.34
Compound (SMILES): COc1cc(OCc2csc(N3CCC4(CC3)CC4)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: GBHRLQPVYWROPL-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 501.61, ALogP 5.88, HBA 9, HBD 0, PSA 77.92, QED 0.29
Compound (SMILES): COc1cc(OCc2csc(N(C)C)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: QEACRDISRMCOAF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 435.51, ALogP 4.56, HBA 9, HBD 0, PSA 77.92, QED 0.39
Compound (SMILES): COc1cc(OCc2csc(Nc3ccc(F)c(C)n3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: VCTOSRKGQZCPLJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: PRP Assay: Briefly, PRP or washed platelet suspension (100 μl) was pre-incubated for 5 minutes at room temperature with varying concentrations of compounds. Aggregation was initiated by ¿10-50 nM gamma thrombin (Haematologic Technologies, Essex Junction, Vt.), which was titrated daily to achieve 80% platelet aggregation. Refludan at 1 U/mL (Berlex, Montville, N.J.) was added to the gamma thrombin sample to prevent PAR1 activation induced by residual alpha-thrombin contamination. The plate was then placed into a 37° C. Molecular Devices (Sunnyvale, Calif.) SPECTRAMAX® Plus Plate Reader. The plate was mixed for 10 seconds before the first read and 50 seconds between each read for up to 15 minutes at 405 nM.
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 516.56, ALogP 6.08, HBA 10, HBD 1, PSA 99.6, QED 0.27
Compound (SMILES): COc1cccc(Nc2nc(COc3cc(OC)cc4oc(-c5cn6nc(C)ccc6n5)cc34)cs2)c1
InChIKey: OUPYWPKDWRDDDU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 513.58, ALogP 6.25, HBA 10, HBD 1, PSA 95.94, QED 0.26
Compound (SMILES): COc1cc(OCc2csc(N3CCN(c4cccc(Cl)n4)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: WZSSWNZCWWESIJ-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 588.09, ALogP 5.87, HBA 11, HBD 0, PSA 94.05, QED 0.21
Compound (SMILES): COc1cc(OCc2csc(N3CCN(c4ccc(C)cn4)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: LMWSTGFRHKMRRI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 567.68, ALogP 5.53, HBA 11, HBD 0, PSA 94.05, QED 0.25
Compound (SMILES): COc1cc(OCc2csc(N3CCN(C4CCOCC4)CC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1
InChIKey: OBBWAPYVXJSWFZ-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 560.68, ALogP 4.8, HBA 11, HBD 0, PSA 90.39, QED 0.28
Compound (SMILES): CCN(C(=O)c1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1)C(C)C
InChIKey: FFMKFEDFFLTORK-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 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 603.73, ALogP 6.79, HBA 11, HBD 0, PSA 104.22, QED 0.17
Compound (SMILES): CCN(CC#N)C(=O)c1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1
InChIKey: PKJHOJZBPCAYMD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 600.68, ALogP 5.91, HBA 12, HBD 0, PSA 128.01, QED 0.18
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N4CCC4)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: SPLMZYMAXQXOEB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 573.66, ALogP 5.77, HBA 11, HBD 0, PSA 104.22, QED 0.23
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N4CC(O)C4)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: YDJHQQXTMXHYME-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 589.66, ALogP 4.74, HBA 12, HBD 1, PSA 124.45, QED 0.27
Compound (SMILES): COc1cc(OCc2csc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: XQUTZSHQACHTQI-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 623.66, ALogP 6.4, HBA 11, HBD 0, PSA 104.22, QED 0.19
Compound (SMILES): CCN(CCC#N)C(=O)c1ccc(-c2nc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)cs2)cc1
InChIKey: YUSJRPQZXKKYOI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2-induced intracellular calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 614.71, ALogP 6.3, HBA 12, HBD 0, PSA 128.01, QED 0.17