lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2C(F)(F)F)nc1
InChIKey: VNMMWDKNANTXCR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.37, ALogP 5.48, HBA 4, HBD 2, PSA 75.11, QED 0.59
Compound (SMILES): Cc1ccccc1-c1ncc(Nc2ccc(C3CC3)cc2C(=O)O)cn1
InChIKey: IVJUNZNNCDXJKO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 345.4, ALogP 4.77, HBA 4, HBD 2, PSA 75.11, QED 0.7
Compound (SMILES): O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(F)ccc2F)nc1
InChIKey: BXJHMCWUEMJXJP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 367.36, ALogP 4.74, HBA 4, HBD 2, PSA 75.11, QED 0.68
Compound (SMILES): O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(C(F)(F)F)ccc2F)nc1
InChIKey: FSPTVAAJIWGNKG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.36, ALogP 5.62, HBA 4, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): O=C(O)c1cc(C2CC2)ccc1Nc1ccc(-c2ccccc2F)nc1
InChIKey: WTGXDZJBBPKNQC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.38, ALogP 5.21, HBA 3, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): Cc1ccc(Nc2ccc(-c3c(F)ccc(F)c3F)nc2)c(C(=O)O)c1
InChIKey: KTBJLLPRVLRLHC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 358.32, ALogP 4.92, HBA 3, HBD 2, PSA 62.22, QED 0.65
Compound (SMILES): COc1ccc(F)cc1-c1ncc(Nc2ccc(C)cc2C(=O)O)cc1C
InChIKey: AQKTYIKHOIMLAZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 366.39, ALogP 4.95, HBA 4, HBD 2, PSA 71.45, QED 0.67
Compound (SMILES): Cc1ccc(Nc2ccc(-c3ccc(F)cc3F)nc2)c(C(=O)O)c1
InChIKey: NMSDYGQMFLCZMV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 340.33, ALogP 4.78, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): Cn1cc(Nc2nc(-c3cccc(N4CCc5cc(C6CC6)ccc5C4=O)c3CO)cn(C)c2=O)cn1
InChIKey: QKCHXUAXLGVWIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition Assay: The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src homology), and ATP lead to phosphorylation of the peptide substrate. Biotinylated product is bound streptavidin sepharose beads. All bound, radiolabeled products are detected by scintillation counter.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 496.57, ALogP 3.5, HBA 8, HBD 2, PSA 105.28, QED 0.42
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2nc(-c3cccc(N4CCc5cc(C6CC6)ccc5C4=O)c3CO)cn(C)c2=O)cc1
InChIKey: YOWLNRDQLRXXQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition Assay: The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src homology), and ATP lead to phosphorylation of the peptide substrate. Biotinylated product is bound streptavidin sepharose beads. All bound, radiolabeled products are detected by scintillation counter.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 563.66, ALogP 4.47, HBA 7, HBD 2, PSA 107.77, QED 0.34
Compound (SMILES): Cn1cc(-c2cccc(N3CCc4cc(C5(F)CC5)ccc4C3=O)c2CO)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c1=O
InChIKey: OAFXXYQSANGZOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition Assay: The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src homology), and ATP lead to phosphorylation of the peptide substrate. Biotinylated product is bound streptavidin sepharose beads. All bound, radiolabeled products are detected by scintillation counter.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 623.69, ALogP 4.32, HBA 8, HBD 2, PSA 117, QED 0.32
Compound (SMILES): Cn1cc(-c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)nc(Nc2ccc(C(=O)N3CCC(O)CC3)cc2)c1=O
InChIKey: GTPYGXGGWQRPFC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition Assay: The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src homology), and ATP lead to phosphorylation of the peptide substrate. Biotinylated product is bound streptavidin sepharose beads. All bound, radiolabeled products are detected by scintillation counter.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 619.72, ALogP 4.36, HBA 8, HBD 3, PSA 128, QED 0.28
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCNCC5)cccc43)n2)CC1
InChIKey: ZYQTYXAKNPCDLQ-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 469.62, ALogP 2.1, HBA 8, HBD 3, PSA 104.18, QED 0.51
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCCCC5)cccc43)n2)CC1
InChIKey: LVAWCWUJUNENBB-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 391.52, ALogP 4.13, HBA 6, HBD 2, PSA 66.21, QED 0.7
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(O)CC5)cccc43)n2)CC1
InChIKey: UWVMWKPLLYHFSP-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 484.63, ALogP 2.65, HBA 8, HBD 3, PSA 112.38, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](N(C)S(C)(=O)=O)CC3)n2)CC1
InChIKey: WXVQYEDPGNFMIL-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 525.68, ALogP 2.7, HBA 8, HBD 1, PSA 103.67, QED 0.53
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(N)=O)CC5)cccc43)n2)CC1
InChIKey: JSVIYTANQDSALO-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 512.64, ALogP 1.89, HBA 8, HBD 3, PSA 138.48, QED 0.46
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(S(N)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: DSGXJUXVILMFSP-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 548.7, ALogP 1.02, HBA 9, HBD 3, PSA 155.55, QED 0.4
Compound (SMILES): CC(=O)OCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](NS(C)(=O)=O)CC3)n2)CC1
InChIKey: NFOXBZGEGKBLKK-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 569.69, ALogP 1.9, HBA 10, HBD 2, PSA 138.76, QED 0.39
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: CTUIRZICUURLJC-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 511.69, ALogP 4.18, HBA 8, HBD 2, PSA 100.35, QED 0.51
Compound (SMILES): CN(C)S(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: XTEAWRJATFUZSV-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 575.76, ALogP 2.55, HBA 9, HBD 2, PSA 129.53, QED 0.42
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@](C)(O)CC3)n2)CC1
InChIKey: GZFOTMBQLVXWAV-YGFACIEFSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 483.64, ALogP 3.54, HBA 8, HBD 2, PSA 100.35, QED 0.57
Compound (SMILES): CCNC(=O)[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: ACBXKRVHJBHPEG-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 524.69, ALogP 3.54, HBA 8, HBD 2, PSA 109.22, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCC(O)CC4)CC3)n2)[C@H](C)C1
InChIKey: QWMRHTSYBNPHKO-GMKZXUHWSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 559.72, ALogP 3.43, HBA 8, HBD 2, PSA 106.83, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](NS(C)(=O)=O)CC3)n2)CC1
InChIKey: DQYHKJAYIFIGKD-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 626.78, ALogP 2.87, HBA 10, HBD 3, PSA 150.79, QED 0.34
Compound (SMILES): CN(C)CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](NS(C)(=O)=O)CC3)n2)CC1
InChIKey: DINZXNBPNRMNLE-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 377.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 554.72, ALogP 1.9, HBA 9, HBD 2, PSA 115.7, QED 0.43
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CN)CC5)cccc43)n2)CC1
InChIKey: XQCXNDUXSUPQGJ-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 526.67, ALogP 1.3, HBA 9, HBD 3, PSA 138.48, QED 0.42
Compound (SMILES): N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](CN4CC[C@@H](O)C4)CC3)n2)CC1
InChIKey: HSKLQQAXYWFOHP-WXFUMESZSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 542.69, ALogP 3.02, HBA 9, HBD 2, PSA 113.55, QED 0.47
Compound (SMILES): CN(C)CCN([C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CC#N)CC5)cccc43)n2)CC1)S(C)(=O)=O
InChIKey: LKHDINCLUXCBHC-RQNOJGIXSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 607.79, ALogP 2.53, HBA 10, HBD 1, PSA 130.7, QED 0.37
Compound (SMILES): N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](CO)CC3)n2)CC1
InChIKey: FRSYNWVGAXCQQV-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.58, ALogP 2.95, HBA 8, HBD 2, PSA 110.31, QED 0.57
Compound (SMILES): N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](CN4CC[C@H](O)C4)CC3)n2)CC1
InChIKey: HSKLQQAXYWFOHP-HJOGWXRNSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 542.69, ALogP 3.02, HBA 9, HBD 2, PSA 113.55, QED 0.47
Compound (SMILES): CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](CN4CC[C@@H](O)C4)CC3)n2)CC1
InChIKey: XJPJXGHXHDQLSI-WXFUMESZSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 517.68, ALogP 3.13, HBA 8, HBD 2, PSA 89.76, QED 0.52
Compound (SMILES): CCOC1CCN(C(=O)[C@H]2CC[C@H](Nc3nccc(-n4ccc5c(N6CCC(S(C)(=O)=O)CC6)cccc54)n3)CC2)CC1
InChIKey: OCEWLTVETFYWSK-RQNOJGIXSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 608.81, ALogP 4.43, HBA 9, HBD 1, PSA 109.66, QED 0.4
Compound (SMILES): CCO[C@@H]1CCN(C(=O)[C@H]2CC[C@H](Nc3nccc(-n4ccc5c(N6CCC(S(C)(=O)=O)CC6)cccc54)n3)CC2)C1
InChIKey: FVPQKFPGPOAQPF-WXFUMESZSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 594.78, ALogP 4.04, HBA 9, HBD 1, PSA 109.66, QED 0.42
Compound (SMILES): CCO[C@H]1CCN(C(=O)[C@H]2CC[C@H](Nc3nccc(-n4ccc5c(N6CCC(S(C)(=O)=O)CC6)cccc54)n3)CC2)C1
InChIKey: FVPQKFPGPOAQPF-HJOGWXRNSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 594.78, ALogP 4.04, HBA 9, HBD 1, PSA 109.66, QED 0.42
Compound (SMILES): N#CCC(=O)O[C@@H]1CCC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CC#N)CC5)cccc43)n2)C1
InChIKey: CSWRVJNQYVKBLK-LEWJYISDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 197.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 526.6, ALogP 3.16, HBA 10, HBD 1, PSA 140.17, QED 0.46
Compound (SMILES): N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CCC[C@H](O)C3)n2)CC1
InChIKey: KMJHIEHDNXEDFZ-OALUTQOASA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 459.55, ALogP 2.7, HBA 8, HBD 2, PSA 110.31, QED 0.6
Compound (SMILES): N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CCC[C@@H](O)C3)n2)CC1
InChIKey: KMJHIEHDNXEDFZ-RBUKOAKNSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 176.8 nM (pChEMBL 6.75)
Descriptors: MW 459.55, ALogP 2.7, HBA 8, HBD 2, PSA 110.31, QED 0.6
Compound (SMILES): N#CCC(=O)O[C@H]1CCC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CC#N)CC5)cccc43)n2)C1
InChIKey: CSWRVJNQYVKBLK-SFTDATJTSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 167.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 526.6, ALogP 3.16, HBA 10, HBD 1, PSA 140.17, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCCCC3)n2)CC1
InChIKey: BZOFRQXHTNQEIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 418.55, ALogP 3.83, HBA 6, HBD 1, PSA 66.29, QED 0.7
Compound (SMILES): N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCCCC3)n2)CC1
InChIKey: PWNHYYNPMDGJIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 443.56, ALogP 3.73, HBA 7, HBD 1, PSA 90.08, QED 0.65
Compound (SMILES): COCCO[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(C)=O)CC5)cccc43)n2)CC1
InChIKey: JREJYUQOXFKWHZ-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 405.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 492.62, ALogP 3.48, HBA 8, HBD 1, PSA 84.75, QED 0.48
Compound (SMILES): COCCO[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CC#N)CC5)cccc43)n2)CC1
InChIKey: NWJGBWXYSIQFTA-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 517.63, ALogP 3.37, HBA 9, HBD 1, PSA 108.54, QED 0.43
Compound (SMILES): CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](CS(C)(=O)=O)CC3)n2)CC1
InChIKey: NQDDYGCYNZIMTN-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 510.66, ALogP 3.1, HBA 8, HBD 1, PSA 100.43, QED 0.54
Compound (SMILES): CS(=O)(=O)C[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CC#N)CC5)cccc43)n2)CC1
InChIKey: PMGJNAWJKVVCRP-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 535.67, ALogP 3, HBA 9, HBD 1, PSA 124.22, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(C)(C)O)CC3)n2)CC1
InChIKey: MIMRUVXQRUNACB-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 431.8 nM (pChEMBL 6.369999885559082)
Descriptors: MW 476.63, ALogP 3.83, HBA 7, HBD 2, PSA 86.52, QED 0.58
Compound (SMILES): CS(=O)(=O)N(CCO)[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CC#N)CC5)cccc43)n2)CC1
InChIKey: BAOIHMKOTNBRPR-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 580.72, ALogP 1.96, HBA 10, HBD 2, PSA 147.69, QED 0.39
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CC#N)CC5)cccc43)n2)CC1
InChIKey: KMAASCPUQSGNER-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 501.64, ALogP 3.72, HBA 8, HBD 2, PSA 110.31, QED 0.53
Compound (SMILES): CCN1CCN(C(=O)[C@H]2CC[C@H](Nc3nccc(-n4ccc5c(N6CCC(S(C)(=O)=O)CC6)cccc54)n3)CC2)CC1
InChIKey: BMUYCGHREGPPHK-RQNOJGIXSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 593.8, ALogP 3.57, HBA 9, HBD 1, PSA 103.67, QED 0.44
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCN(C5CC5)CC4)CC3)n2)CC1
InChIKey: BINWUSVMZNHNPT-RQNOJGIXSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 605.81, ALogP 3.71, HBA 9, HBD 1, PSA 103.67, QED 0.43
Compound (SMILES): CC(C)(C)N1CCN(C(=O)[C@H]2CC[C@H](Nc3nccc(-n4ccc5c(N6CCC(S(C)(=O)=O)CC6)cccc54)n3)CC2)CC1
InChIKey: NDWDBXQIPSGMHX-SOAUALDESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 621.85, ALogP 4.35, HBA 9, HBD 1, PSA 103.67, QED 0.43
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCN(C5CCC5)CC4)CC3)n2)CC1
InChIKey: WBGXOLGGOVSJMV-SOAUALDESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 619.84, ALogP 4.1, HBA 9, HBD 1, PSA 103.67, QED 0.42
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCN5CCCCC5C4)CC3)n2)CC1
InChIKey: DPRGAGXXWKETMS-VHCLGDRQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 619.84, ALogP 4.1, HBA 9, HBD 1, PSA 103.67, QED 0.44
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)CC3)n2)CC1
InChIKey: YWOZIRPHAFFPRR-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 671.75, ALogP 4.06, HBA 11, HBD 1, PSA 131.14, QED 0.32
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCN5CCCC5C4)CC3)n2)CC1
InChIKey: NULLRBUZUHEOJC-IFBLTTKPSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 605.81, ALogP 3.71, HBA 9, HBD 1, PSA 103.67, QED 0.45
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCn5ccnc5C4)CC3)n2)CC1
InChIKey: VINWUUHGRNDSGB-YHBQERECSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 602.77, ALogP 3.64, HBA 10, HBD 1, PSA 118.25, QED 0.36
Compound (SMILES): N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1
InChIKey: WMOAJNNZXGCJHX-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 459.55, ALogP 2.7, HBA 8, HBD 2, PSA 110.31, QED 0.6
Compound (SMILES): CCN1CCN(C(=O)[C@H]2CC[C@H](Nc3nccc(-n4ccc5c(N6CCN(C(=O)CC#N)CC6)cccc54)n3)CC2)CC1
InChIKey: JRIIDXBHSFEQJI-SOAUALDESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 583.74, ALogP 3.12, HBA 9, HBD 1, PSA 113.63, QED 0.45
Compound (SMILES): N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@@H](O)CC3)n2)CC1
InChIKey: WMOAJNNZXGCJHX-KDURUIRLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.55, ALogP 2.7, HBA 8, HBD 2, PSA 110.31, QED 0.6
Compound (SMILES): N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@@H](O)C3)n2)CC1
InChIKey: VGGGGLJNKBHGSZ-ZWKOTPCHSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 445.53, ALogP 2.31, HBA 8, HBD 2, PSA 110.31, QED 0.62
Compound (SMILES): N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@@H]3CC[C@H](O)C3)n2)CC1
InChIKey: VGGGGLJNKBHGSZ-MSOLQXFVSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 570.2 nM (pChEMBL 6.239999771118164)
Descriptors: MW 445.53, ALogP 2.31, HBA 8, HBD 2, PSA 110.31, QED 0.62
Compound (SMILES): N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](O)C3)n2)CC1
InChIKey: VGGGGLJNKBHGSZ-ROUUACIJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 149.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 445.53, ALogP 2.31, HBA 8, HBD 2, PSA 110.31, QED 0.62
Compound (SMILES): N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@@H]3CC[C@@H](O)C3)n2)CC1
InChIKey: VGGGGLJNKBHGSZ-QZTJIDSGSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 105.4 nM (pChEMBL 6.980000019073486)
Descriptors: MW 445.53, ALogP 2.31, HBA 8, HBD 2, PSA 110.31, QED 0.62
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@@H](O)CC3)n2)CC1
InChIKey: VUQJMYORHRVTLM-HDICACEKSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 469.61, ALogP 3.15, HBA 8, HBD 2, PSA 100.35, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2cccc3c2c(C(N)=O)cn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1
InChIKey: WJQMEPGQOJOERV-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 477.57, ALogP 1.9, HBA 8, HBD 3, PSA 129.61, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2cccc3c2c(C(N)=O)cn3-c2ccnc(N[C@H]3CC[C@H](CS(C)(=O)=O)CC3)n2)CC1
InChIKey: PZHVURQKHNNOPK-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 553.69, ALogP 2.2, HBA 9, HBD 2, PSA 143.52, QED 0.45
Compound (SMILES): O=C(O)N1CCN(c2ccc(N3CCN(C4CCOCC4)CC3)cn2)c2ccccc21
InChIKey: JUXAMNLXHYUQLD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition Assay: The measuring of the inhibitory activity in vitro of compounds in this invention on the enzyme 11bHSD1 using a Scintillation Proximity Assay (SPA) in 384-well format.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 423.52, ALogP 3.02, HBA 6, HBD 1, PSA 72.38, QED 0.81
Compound (SMILES): NC(=O)C[C@]12CC3CC(C1)[C@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2
InChIKey: OGDCZZKWKHHVSL-VTMVRNBCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition Assay: The measuring of the inhibitory activity in vitro of compounds in this invention on the enzyme 11bHSD1 using a Scintillation Proximity Assay (SPA) in 384-well format.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 633.82, ALogP 3.43, HBA 7, HBD 2, PSA 132.18, QED 0.48
Compound (SMILES): NC[C@]12CC3CC(C1)[C@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2
InChIKey: MPKUOEVUYJUTFV-MBYCHSABSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition Assay: The measuring of the inhibitory activity in vitro of compounds in this invention on the enzyme 11bHSD1 using a Scintillation Proximity Assay (SPA) in 384-well format.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 605.81, ALogP 3.52, HBA 7, HBD 2, PSA 115.11, QED 0.52
Compound (SMILES): CONC(=O)[C@]12CC3CC(C1)[C@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2
InChIKey: OPLQSNBBJNOQAA-GTMGHRKYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition Assay: The measuring of the inhibitory activity in vitro of compounds in this invention on the enzyme 11bHSD1 using a Scintillation Proximity Assay (SPA) in 384-well format.
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 649.82, ALogP 3.24, HBA 8, HBD 2, PSA 127.42, QED 0.44
Compound (SMILES): Cc1noc([C@]23CC4CC(C2)[C@H](NC(=O)N2CCN(c5ccc(N6CCN(S(=O)(=O)C7CC7)CC6)cn5)c5ccccc52)C(C4)C3)n1
InChIKey: NJDIRRUERPTEQH-HWOWHAJSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition Assay: The measuring of the inhibitory activity in vitro of compounds in this invention on the enzyme 11bHSD1 using a Scintillation Proximity Assay (SPA) in 384-well format.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 658.83, ALogP 4.2, HBA 9, HBD 1, PSA 128.01, QED 0.41
Compound (SMILES): COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cn3)c3nccnc23)c1F
InChIKey: YSHNXBWCXRAMLL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Kinase Assay: Protein kinase activity measured by the microfluidic caliper method.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 534.57, ALogP 3.99, HBA 8, HBD 1, PSA 92.71, QED 0.38
Compound (SMILES): COC[C@H]1CCCN1Cc1ccn(Cc2ccccc2)c(=O)c1O
InChIKey: NOTGHVUMQAEGIV-QGZVFWFLSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: EGLN enzyme activity assay is determined using mass spectrometry (matrix-assisted laser desorption ionization, time-of-flight MS, MALDI-TOF MS.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.41, ALogP 2.21, HBA 5, HBD 1, PSA 54.7, QED 0.88
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCC(=N)NO
InChIKey: IKDITXHTDMCRRN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.57, ALogP 4.25, HBA 7, HBD 3, PSA 119.79, QED 0.14
Compound (SMILES): COc1cc(N2C(=O)C(=O)C(C(=O)C(C)C)C2c2ccccc2OC)ccc1-c1ccsc1
InChIKey: HTVPXRPDSDDWPE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 463.56, ALogP 4.93, HBA 6, HBD 0, PSA 72.91, QED 0.37
Compound (SMILES): COCCOc1ccccc1[C@@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: QLVFSDDQDUQTQP-XMMISQBUSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.58, ALogP 4.94, HBA 6, HBD 0, PSA 72.91, QED 0.25
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)C1c1ccccc1OCCO
InChIKey: WXNDDTSQBUXWCN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.56, ALogP 4.28, HBA 6, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1
InChIKey: NDHLMKVKIRPOHC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 417.46, ALogP 4.45, HBA 5, HBD 0, PSA 76.82, QED 0.44
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)C1c1ccccc1OCCO
InChIKey: GNYSVKCVQFKSEQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.49, ALogP 3.82, HBA 6, HBD 1, PSA 97.05, QED 0.42
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: BGFJDCRXWCCDIW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.58, ALogP 4.94, HBA 6, HBD 0, PSA 72.91, QED 0.25
Compound (SMILES): COCOc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: AENGQZHQZJXESW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.56, ALogP 4.9, HBA 6, HBD 0, PSA 72.91, QED 0.27
Compound (SMILES): COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1
InChIKey: RMFVNSWZXMIFOT-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 478.57, ALogP 4.33, HBA 7, HBD 0, PSA 85.8, QED 0.26
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)C1c1cccnc1OCCO
InChIKey: HQKQOHXFHFXYDS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 464.54, ALogP 3.68, HBA 7, HBD 1, PSA 96.8, QED 0.4
Compound (SMILES): COCOc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1
InChIKey: UEWYIKYGYQYLLZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.49, ALogP 4.43, HBA 6, HBD 0, PSA 86.05, QED 0.29
Compound (SMILES): COCCOc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1
InChIKey: PLUXKLCJBWWQTI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 461.51, ALogP 4.47, HBA 6, HBD 0, PSA 86.05, QED 0.27
Compound (SMILES): COCOc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1
InChIKey: WQYCSZMNJHLTPM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 447.49, ALogP 4.43, HBA 6, HBD 0, PSA 86.05, QED 0.29
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)C1c1cccnc1OCCO
InChIKey: MPJILDFSNYSRNN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 448.48, ALogP 3.21, HBA 7, HBD 1, PSA 109.94, QED 0.42
Compound (SMILES): COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1
InChIKey: NGQRNTBXPXURAE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 462.5, ALogP 3.87, HBA 7, HBD 0, PSA 98.94, QED 0.27
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(F)c1
InChIKey: XMYNOMBEZAEOSY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 451.52, ALogP 5.06, HBA 5, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(C)c1
InChIKey: KTGGRPKQLMKRDZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 447.56, ALogP 5.23, HBA 5, HBD 0, PSA 63.68, QED 0.38
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(N)c1
InChIKey: BADDLPDXFCFUNQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 448.54, ALogP 4.5, HBA 6, HBD 1, PSA 89.7, QED 0.34
Compound (SMILES): COc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: QYDKUBONZZJGAP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 447.56, ALogP 5.31, HBA 5, HBD 0, PSA 63.68, QED 0.36
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(O)c1
InChIKey: QNHDLMLTZDUTKP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 449.53, ALogP 4.63, HBA 6, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(CO)c1
InChIKey: DZCFAKASKUVUQS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 463.56, ALogP 4.41, HBA 6, HBD 1, PSA 83.91, QED 0.41
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(N(C)C)c1
InChIKey: JVCDTEMQGMMZLQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 476.6, ALogP 4.99, HBA 6, HBD 0, PSA 66.92, QED 0.36
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1C#N
InChIKey: SZDMFRRZRDGLLX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 428.51, ALogP 4.79, HBA 5, HBD 0, PSA 78.24, QED 0.43
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1C(=O)N(C)C
InChIKey: JYTSUBUYJDFHCX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 474.58, ALogP 4.62, HBA 5, HBD 0, PSA 74.76, QED 0.39
Compound (SMILES): COCCc1ccccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: SOHJIDUWHSRCFW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 461.58, ALogP 5.1, HBA 5, HBD 0, PSA 63.68, QED 0.35
Compound (SMILES): COCCOc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: RDANHEFVCJWVTR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.6, ALogP 4.72, HBA 7, HBD 0, PSA 85.8, QED 0.23
Compound (SMILES): COCOc1ccccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: AOKMEXPCJUCDFG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.58, ALogP 5.29, HBA 6, HBD 0, PSA 72.91, QED 0.24