lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21
InChIKey: HNFWPMOZPVUYBB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 459.33, ALogP 5.28, HBA 7, HBD 2, PSA 81.43, QED 0.33
Compound (SMILES): OCCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: CMMUJJHJYMYOJR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 492.89, ALogP 5.65, HBA 7, HBD 2, PSA 81.43, QED 0.29
Compound (SMILES): OCCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(OC(F)(F)F)c4)c(Cl)c3)c21
InChIKey: ZYVUNNQGVXTJSW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 508.88, ALogP 5.53, HBA 8, HBD 2, PSA 90.66, QED 0.27
Compound (SMILES): OCCCCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: MHJBSGVISQZKDI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.91, ALogP 6.8, HBA 6, HBD 2, PSA 72.2, QED 0.25
Compound (SMILES): OCCNCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: ABLXXKUDDSMAHU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 491.9, ALogP 5.22, HBA 7, HBD 3, PSA 84.23, QED 0.28
Compound (SMILES): OCCSCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: QZMGOBDHHJBODW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 508.95, ALogP 6.36, HBA 7, HBD 2, PSA 72.2, QED 0.26
Compound (SMILES): [O-][S+](CCO)CCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: JFEKMLAOHVYFGS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 524.95, ALogP 5.38, HBA 7, HBD 2, PSA 95.26, QED 0.29
Compound (SMILES): O=S(=O)(CCO)CCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: YROLHQZDEFQCCR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.95, ALogP 5.05, HBA 8, HBD 2, PSA 106.34, QED 0.31
Compound (SMILES): Cc1cc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2n1CCOCCO
InChIKey: MCEJMTKEBSFUJK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 506.91, ALogP 5.96, HBA 7, HBD 2, PSA 81.43, QED 0.27
Compound (SMILES): N#Cc1cc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2n1CCOCCO
InChIKey: WTCWMZHEAXFWPJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 517.9, ALogP 5.52, HBA 8, HBD 2, PSA 105.22, QED 0.28
Compound (SMILES): O=C(CO)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: VHGQJLWYOGRRAE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 505.88, ALogP 4.75, HBA 7, HBD 3, PSA 101.3, QED 0.32
Compound (SMILES): CN(CCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21)C(=O)CO
InChIKey: LOFBARGGJCBDJT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 519.91, ALogP 5.09, HBA 7, HBD 2, PSA 92.51, QED 0.34
Compound (SMILES): CC(C)(O)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: BWWLZGAQCJRAGF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 533.94, ALogP 5.53, HBA 7, HBD 3, PSA 101.3, QED 0.28
Compound (SMILES): CS(=O)(=O)O.O=C(CCO)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: IPIRODTWZNKFHJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human N-terminus peptide (DYKDDDD)-tagged HER2 expressed in baculovirus infected insect cells using [gamma-32P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 519.91, ALogP 5.14, HBA 7, HBD 3, PSA 101.3, QED 0.28
Compound (SMILES): Br.c1ccc(CN/C(=N/C2CCCC2)SCCCc2c[nH]cn2)cc1
InChIKey: FFXBYWVBGZWDGV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 342.51, ALogP 4.16, HBA 3, HBD 2, PSA 53.07, QED 0.45
Compound (SMILES): Br.c1ccc(CN/C(=N/C2CCCCC2)SCCCc2c[nH]cn2)cc1
InChIKey: UIEXEUNPTYOTGF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 356.54, ALogP 4.55, HBA 3, HBD 2, PSA 53.07, QED 0.43
Compound (SMILES): Br.CCCCN/C(=N/C1CCCC1)SCCCc1c[nH]cn1
InChIKey: HQGVDQKFJYWFIG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 308.5, ALogP 3.76, HBA 3, HBD 2, PSA 53.07, QED 0.44
Compound (SMILES): Br.Clc1ccc(C/N=C(/NC2CCCCC2)SCCCc2c[nH]cn2)cc1Cl
InChIKey: BWWYNIXGYRPQSZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 425.43, ALogP 5.86, HBA 3, HBD 2, PSA 53.07, QED 0.33
Compound (SMILES): Br.CCCCN/C(=N/Cc1ccc(Cl)cc1)SCCCc1c[nH]cn1
InChIKey: HCTKLLASRSKXAV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 364.95, ALogP 4.67, HBA 3, HBD 2, PSA 53.07, QED 0.39
Compound (SMILES): Br.Clc1ccc(C/N=C(/NCc2ccccc2)SCCCc2c[nH]cn2)cc1
InChIKey: SBJSQILUNRNHEF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 398.96, ALogP 5.07, HBA 3, HBD 2, PSA 53.07, QED 0.32
Compound (SMILES): Br.Clc1ccc(C/N=C(/NCc2ccccc2)SCCCc2c[nH]cn2)cc1Cl
InChIKey: YAXVZDBNJQPXMJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 433.41, ALogP 5.73, HBA 3, HBD 2, PSA 53.07, QED 0.27
Compound (SMILES): Br.c1nc(CCCS/C(=N\C2CCCC2)NC2CCCCC2)c[nH]1
InChIKey: AHTDPKPYJXAYSS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 334.53, ALogP 4.3, HBA 3, HBD 2, PSA 53.07, QED 0.46
Compound (SMILES): Br.CC(C)(C)N/C(=N/C1CCCC1)SCCCc1c[nH]cn1
InChIKey: ZSMDSVQCIUEXOD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 308.5, ALogP 3.76, HBA 3, HBD 2, PSA 53.07, QED 0.49
Compound (SMILES): Br.CCCCN/C(=N/Cc1ccc(Cl)c(Cl)c1)SCCCc1c[nH]cn1
InChIKey: JTJLTNVDXXSJCG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 399.39, ALogP 5.33, HBA 3, HBD 2, PSA 53.07, QED 0.34
Compound (SMILES): Br.N#Cc1ccc(C/N=C(/NC2CCCCC2)SCCCc2c[nH]cn2)cc1
InChIKey: LFHFRYCYXKLHCS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 381.55, ALogP 4.43, HBA 4, HBD 2, PSA 76.86, QED 0.42
Compound (SMILES): Br.O=[N+]([O-])c1ccc(C/N=C(/NC2CCCCC2)SCCCc2c[nH]cn2)cc1
InChIKey: ATMQKCOQMVDSGK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 401.54, ALogP 4.46, HBA 5, HBD 2, PSA 96.21, QED 0.22
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4ccncc4)cc3[nH]2)c1
InChIKey: AFQPQTLWXJCEPZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.41, ALogP 4.17, HBA 3, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4ccnc(N)n4)cc3[nH]2)c1
InChIKey: LRMGXVOBRWPUFG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 373.42, ALogP 3.15, HBA 5, HBD 3, PSA 105.92, QED 0.5
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NC(=O)Cc3cccs3)c2C(=O)OC2CCCC2)C1
InChIKey: PDDGTVRXHQIURJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 overexpressed in Escherichia coli after 15 mins using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 462.59, ALogP 4.6, HBA 7, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): CCNC(=O)N1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(=O)OCC)C1
InChIKey: FOVZUZPNBBYXDQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D2 overexpressed in Escherichia coli after 15 mins using [3H]cAMP by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 415.52, ALogP 3.19, HBA 5, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): O=C(O[C@@H]1Cc2ccccc2O[C@@H]1c1ccccc1)c1cc(O)c(O)c(O)c1
InChIKey: CFGCVSCATFZPPH-TZIWHRDSSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 (unknown origin) by luciferase refolding assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 378.38, ALogP 3.71, HBA 6, HBD 3, PSA 96.22, QED 0.47
Compound (SMILES): CSc1cccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)c1
InChIKey: NZNWQGUJOLVDKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl using DAIpYAAPFAKKK phosphopeptide as substrate by MALDI-MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 427.53, ALogP 5.56, HBA 6, HBD 2, PSA 79.8, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N)c(N)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KAGGHKGZOJRKCO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl using DAIpYAAPFAKKK phosphopeptide as substrate by MALDI-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 411.47, ALogP 4.01, HBA 7, HBD 4, PSA 131.84, QED 0.36
Compound (SMILES): NC(=O)c1c(Br)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: DMXIHKQKBYZIHM-YJMZUNRSSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 388.18, ALogP -1.51, HBA 9, HBD 5, PSA 169.74, QED 0.42
Compound (SMILES): N#Cc1c(-c2cccs2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: LICJTUNARIJHIA-IHSDMGMISA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 373.39, ALogP 0.23, HBA 10, HBD 4, PSA 150.44, QED 0.51
Compound (SMILES): N#Cc1c(-c2ccco2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: WZMZNAJEULZIAX-GKZLCFLNSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 357.33, ALogP -0.24, HBA 10, HBD 4, PSA 163.58, QED 0.49
Compound (SMILES): N#Cc1c(-c2ccc(Br)s2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: FIPHJPFARGHAMP-ILFRQTMCSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 452.29, ALogP 0.99, HBA 10, HBD 4, PSA 150.44, QED 0.46
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: YEQCXSBSFLRJJT-DGPALRBDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 508.66, ALogP 3.82, HBA 6, HBD 1, PSA 69.26, QED 0.44
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OC(=O)c2ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: FXKQOXVNWKMPRT-OFSOJUDTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 522.64, ALogP 3.46, HBA 7, HBD 1, PSA 86.33, QED 0.34
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCCc2ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: ULNHETKFDOYNPV-VEEOACQBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 522.69, ALogP 3.86, HBA 6, HBD 1, PSA 69.26, QED 0.43
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OC=Cc2ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: KMLLEVUPKXCGML-VEEOACQBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 520.67, ALogP 4.29, HBA 6, HBD 1, PSA 69.26, QED 0.42
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OC(=O)Cc2ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: BEPZQODHCZLPEN-MVSFAKPFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 536.67, ALogP 3.39, HBA 7, HBD 1, PSA 86.33, QED 0.33
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)cc(OCCOC)c1
InChIKey: MWXLYTROOQGXBN-VIZCGCQYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 544.64, ALogP 4.1, HBA 6, HBD 1, PSA 69.26, QED 0.41
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccccc1Cl)C1CC1
InChIKey: YUCWSJHYTURXJL-JPYJTQIMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.9, ALogP 4.14, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: CQJOBYOSYKVBFX-HXOBKFHXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 467.34, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccc(Cl)cc1Cl)C1CC1
InChIKey: UWRLQDKZLAIUGI-JPYJTQIMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 467.34, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cc(Cl)ccc1Cl)C1CC1
InChIKey: IPEIMNMDXCTULH-JPYJTQIMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 467.34, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): Cc1cccc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1C
InChIKey: MHVYWHNMBRDTMC-BWKNWUBXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 426.51, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): Cc1c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)cccc1C(F)(F)F
InChIKey: WSNYMUSQZWXVNZ-YKSBVNFPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 480.48, ALogP 4.82, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc(C(F)(F)F)c1Cl)C1CC1
InChIKey: PRVWMJVSFWNIFV-JPYJTQIMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 500.9, ALogP 5.16, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COCCCc1cc(C)c(C)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: JEGFJOUJUPKNPT-IRPSRAIASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 498.61, ALogP 4.69, HBA 4, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc2ccccc12)C1CC1
InChIKey: FAMHFRDBTJMOTD-KCWPFWIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 448.51, ALogP 4.64, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c2ccccc2c1
InChIKey: VOVWPJYRKUBSTK-JOMNFKBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 520.62, ALogP 5.22, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): COCCCc1cccc2cccc(CN(C(=O)[C@H]3CNCC[C@@]34OCc3cc(F)c(F)cc34)C3CC3)c12
InChIKey: HPNCTFIRUULSCT-NEEKEDPPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 < 0.01 nM (pChEMBL 11)
Descriptors: MW 520.62, ALogP 5.22, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1nccc2ccccc12)C1CC1
InChIKey: WCHSAUILSYDXQD-RLWLMLJZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.5, ALogP 4.04, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccnc2ccccc12)C1CC1
InChIKey: NMRNERYMRSVGHM-RLWLMLJZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 449.5, ALogP 4.04, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc2cccnc12)C1CC1
InChIKey: XITVKUPYTCBIOT-RLWLMLJZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 449.5, ALogP 4.04, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C1O[C@@]2(CCNC[C@@H]2C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C2CC2)c2cc(F)c(F)cc21
InChIKey: JFLDDEFROOZARM-HXOBKFHXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 514.88, ALogP 4.8, HBA 4, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): COCCCc1cc(CCCN2CCOCC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: PIBCEYLKROLZIT-SJHOIFEDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 632.19, ALogP 4.99, HBA 6, HBD 1, PSA 63.27, QED 0.33
Compound (SMILES): CCN(CC)CCCc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1Cl
InChIKey: YHNTXMADPCPYPH-SJHOIFEDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 618.21, ALogP 6, HBA 5, HBD 1, PSA 54.04, QED 0.26
Compound (SMILES): COCCCc1cc(CCCCNS(C)(=O)=O)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: YKCXEFNZNYQXHC-ZUKKLESISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 654.22, ALogP 4.6, HBA 6, HBD 2, PSA 96.97, QED 0.29
Compound (SMILES): COCCCc1cc(CCCNS(C)(=O)=O)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: XYRCXXGEWXZMCD-NEEKEDPPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 640.19, ALogP 4.21, HBA 6, HBD 2, PSA 96.97, QED 0.32
Compound (SMILES): COCCCc1cc(CCCN2CCS(=O)(=O)CC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: UYULRDAPYWFIRZ-SJHOIFEDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 680.26, ALogP 4.39, HBA 7, HBD 1, PSA 88.18, QED 0.33
Compound (SMILES): COCCCc1cc(CCC(=O)N2CCOCC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: HVSAPLYLNVBLPG-MYVCOICNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of buffer at pH 7.4
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 646.17, ALogP 4.51, HBA 6, HBD 1, PSA 80.34, QED 0.36
Compound (SMILES): CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O
InChIKey: MRYFMHAPTQCQLE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH peptide as substrate after 1 hr by spectroflurorimeter analysis
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.83, ALogP 2.03, HBA 5, HBD 2, PSA 100.68, QED 0.86
Compound (SMILES): CN1CC(N)=N[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O
InChIKey: MRYFMHAPTQCQLE-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH peptide as substrate after 1 hr by spectroflurorimeter analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.83, ALogP 2.03, HBA 5, HBD 2, PSA 100.68, QED 0.86
Compound (SMILES): CN1CC(N)=N[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O
InChIKey: MRYFMHAPTQCQLE-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH peptide as substrate after 1 hr by spectroflurorimeter analysis
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 371.83, ALogP 2.03, HBA 5, HBD 2, PSA 100.68, QED 0.86
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4ccnc(N)c4)cc3[nH]2)c1
InChIKey: ZVZXPIZWXYASPP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.43, ALogP 3.75, HBA 4, HBD 3, PSA 93.03, QED 0.5
Compound (SMILES): COc1cccc(CNC(=O)c2cc3cnc(-c4cn[nH]c4)cc3[nH]2)c1
InChIKey: PNQBFFMUTOOPRR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 347.38, ALogP 2.89, HBA 4, HBD 3, PSA 95.69, QED 0.52
Compound (SMILES): COc1cccc(CNC(=O)c2cc3cnc(-c4cn[nH]c4C)cc3[nH]2)c1
InChIKey: FKVZGPYNRDQDAJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 361.41, ALogP 3.2, HBA 4, HBD 3, PSA 95.69, QED 0.51
Compound (SMILES): COc1cccc(CNC(=O)c2cc3cnc(-c4ccncc4)cc3[nH]2)c1
InChIKey: UOLREEVMBAZXFP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 358.4, ALogP 3.56, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4C)nc3[nH]2)c1
InChIKey: XHIGXQJTNWSSII-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.41, ALogP 3.2, HBA 4, HBD 3, PSA 95.69, QED 0.51
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4ccncc4)nc3[nH]2)c1
InChIKey: KZTNIZPHJSIHOU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 358.4, ALogP 3.56, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): COc1cccc(CNC(=O)c2c[nH]c3cc(-c4ccncc4)ccc23)c1
InChIKey: VLGGZKWVODZVTH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 357.41, ALogP 4.17, HBA 3, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): COc1cccc(CNC(=O)c2c[nH]c3nc(-c4ccncc4)ccc23)c1
InChIKey: LKVWXTDYMZEGFK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.4, ALogP 3.56, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): COc1ccccc1CNC(=O)c1c[nH]c2cc(-c3cn[nH]c3)ccc12
InChIKey: FVUVFVFIFFZGSO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 346.39, ALogP 3.5, HBA 3, HBD 3, PSA 82.8, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)cc1
InChIKey: GMSKXHTWLBGQHN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 346.39, ALogP 3.5, HBA 3, HBD 3, PSA 82.8, QED 0.52
Compound (SMILES): O=C(NCc1cccc(OC(F)(F)F)c1)c1c[nH]c2cc(-c3cn[nH]c3)ccc12
InChIKey: UVPHWUGLYSWARJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 400.36, ALogP 4.39, HBA 3, HBD 3, PSA 82.8, QED 0.46
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1c[nH]c2cc(-c3cn[nH]c3)ccc12
InChIKey: HEESYZLXEJDLJI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.34, ALogP 3.77, HBA 2, HBD 3, PSA 73.57, QED 0.52
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: CMZGQSDEDHCVNT-CYBMUJFWSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 360.42, ALogP 4.06, HBA 3, HBD 3, PSA 82.8, QED 0.5
Compound (SMILES): COc1cccc([C@H](C)NC(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: CMZGQSDEDHCVNT-ZDUSSCGKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.42, ALogP 4.06, HBA 3, HBD 3, PSA 82.8, QED 0.5
Compound (SMILES): O=C(NCC1CCCCC1)c1c[nH]c2cc(-c3cn[nH]c3)ccc12
InChIKey: BYYDKOIEHCMIEC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 322.41, ALogP 3.87, HBA 2, HBD 3, PSA 73.57, QED 0.68
Compound (SMILES): COc1cccc(CCNC(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: PHOBRHBNCBQQGX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 360.42, ALogP 3.54, HBA 3, HBD 3, PSA 82.8, QED 0.49
Compound (SMILES): O=C(NCCc1cccs1)c1c[nH]c2cc(-c3cn[nH]c3)ccc12
InChIKey: CVJDWPOZUNTTIU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 336.42, ALogP 3.59, HBA 3, HBD 3, PSA 73.57, QED 0.52
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: ALZIWCKUXRQESR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 376.42, ALogP 3.51, HBA 4, HBD 3, PSA 92.03, QED 0.48
Compound (SMILES): COc1ccccc1CNC(=O)c1cc2ccc(-c3cn[nH]c3)nc2[nH]1
InChIKey: BNOZGVNRDKHRJQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 347.38, ALogP 2.89, HBA 4, HBD 3, PSA 95.69, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)cc1
InChIKey: YKZWJKAJACMOLH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 347.38, ALogP 2.89, HBA 4, HBD 3, PSA 95.69, QED 0.52
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)c1
InChIKey: JAWPAUHQCGKVGI-GFCCVEGCSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 361.41, ALogP 3.45, HBA 4, HBD 3, PSA 95.69, QED 0.51
Compound (SMILES): COc1cccc([C@H](C)NC(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)c1
InChIKey: JAWPAUHQCGKVGI-LBPRGKRZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 361.41, ALogP 3.45, HBA 4, HBD 3, PSA 95.69, QED 0.51
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cc(-c4cc[nH]n4)ccc3s2)c1
InChIKey: ZUORJMYVIBRGPQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human 6-His-tagged ROCK2 expressed in Sf9 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 364.43, ALogP 3.63, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Oc2ccccc2)c1
InChIKey: FXVBEGJQINEFDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 305.34, ALogP 3.72, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Oc2ccc(N3CCNCC3)cc2)c1
InChIKey: UHNHUQMERWMFSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.46, ALogP 3.13, HBA 6, HBD 3, PSA 92.51, QED 0.6
Compound (SMILES): COc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(F)cn2)cc1
InChIKey: LRUPHJAQKSRDNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 353.35, ALogP 3.86, HBA 5, HBD 2, PSA 86.47, QED 0.7
Compound (SMILES): COc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(Cl)cn2)cc1
InChIKey: GKAVCPBETIUUNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 369.81, ALogP 4.38, HBA 5, HBD 2, PSA 86.47, QED 0.67
Compound (SMILES): COc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIKey: SHQNUFDSTNIIBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 403.36, ALogP 4.74, HBA 5, HBD 2, PSA 86.47, QED 0.62
Compound (SMILES): COc1cccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)c1
InChIKey: CUABCZMVBDQUGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.36, ALogP 4.74, HBA 5, HBD 2, PSA 86.47, QED 0.62
Compound (SMILES): COc1ccccc1Oc1cc(Nc2ccccc2C(N)=O)c(C(F)(F)F)cn1
InChIKey: VRPLZCPGZWJMEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 403.36, ALogP 4.74, HBA 5, HBD 2, PSA 86.47, QED 0.62
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2ccc(OC(F)(F)F)cc2)ncc1C(F)(F)F
InChIKey: BDLXZJHUOJNXIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 457.33, ALogP 5.63, HBA 5, HBD 2, PSA 86.47, QED 0.47
Compound (SMILES): CCOc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIKey: MHEZQXUHNPRCFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.39, ALogP 5.13, HBA 5, HBD 2, PSA 86.47, QED 0.56
Compound (SMILES): CCCOc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIKey: LJWSUGUZCIJVRS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.41, ALogP 5.52, HBA 5, HBD 2, PSA 86.47, QED 0.49
Compound (SMILES): CC(C)(C)Oc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIKey: QZVKYTBQVHAICK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 445.44, ALogP 5.91, HBA 5, HBD 2, PSA 86.47, QED 0.49
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2ccc(F)cc2)ncc1C(F)(F)F
InChIKey: ORQYRUZYGXLVJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.32, ALogP 4.87, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2ccc(Br)cc2)ncc1C(F)(F)F
InChIKey: FHGSYAFPJQQASV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 452.23, ALogP 5.5, HBA 4, HBD 2, PSA 77.24, QED 0.54
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2cccc(Cl)c2)ncc1C(F)(F)F
InChIKey: OCHCLSOFYOZAEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.78, ALogP 5.39, HBA 4, HBD 2, PSA 77.24, QED 0.59
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIKey: RXFZUHJHYNKIJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.22, ALogP 6.04, HBA 4, HBD 2, PSA 77.24, QED 0.51
Compound (SMILES): COc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)c(Cl)c1
InChIKey: IBSOKDKEFQOSIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.81, ALogP 5.4, HBA 5, HBD 2, PSA 86.47, QED 0.54
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2cccc3ccccc23)ncc1C(F)(F)F
InChIKey: BBVXPNDIVLNONK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 423.39, ALogP 5.89, HBA 4, HBD 2, PSA 77.24, QED 0.42
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2ccc3ccccc3c2)ncc1C(F)(F)F
InChIKey: BYRMCDKPXHCUKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 423.39, ALogP 5.89, HBA 4, HBD 2, PSA 77.24, QED 0.42
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2ccc3c(c2)OCO3)ncc1C(F)(F)F
InChIKey: ZDJZJCGVCBBGDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 417.34, ALogP 4.46, HBA 6, HBD 2, PSA 95.7, QED 0.64
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2ccc(-n3cncn3)cc2)ncc1C(F)(F)F
InChIKey: PQVPHORDWRBWLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.39, ALogP 4.32, HBA 7, HBD 2, PSA 107.95, QED 0.46