lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(C4CCCN4C(=O)Nc4cccc(C#N)c4)c3)sc2C1
InChIKey: WSCPCHMPNPSKDY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 486.6, ALogP 4.62, HBA 6, HBD 2, PSA 101.36, QED 0.56
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cccc(-c5cccnc5)c4)c3)sc2C1
InChIKey: JCLBYIYWXRZBNK-AREMUKBSSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 523.66, ALogP 5.42, HBA 6, HBD 1, PSA 78.43, QED 0.38
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCCC2c2cccc(C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)c2)c1
InChIKey: UCTQRRUEQFDAMT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 562.7, ALogP 6.19, HBA 6, HBD 2, PSA 101.36, QED 0.29
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4csc(-c5ccncc5)n4)c3)sc2C1
InChIKey: BZGRGOMOHVCQJI-JOCHJYFZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 530.68, ALogP 4.88, HBA 8, HBD 1, PSA 91.32, QED 0.4
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(C4CCCN4C(=O)Nc4cccc(C#N)c4)c3)cc2C1
InChIKey: ZRHWOFZTNBHRBL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 479.58, ALogP 5.17, HBA 4, HBD 2, PSA 88.47, QED 0.54
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cc(-c5ccncc5)[nH]n4)c3)sc2C1
InChIKey: MLNINETYZUYIPQ-HSZRJFAPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, CA) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgC12 , 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 Î¼L of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 ug/mL in 1% DMSO. 10 aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 uL of a mixture of 600 nM FAM S6 peptide and 300 uM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 uM ATP.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 513.63, ALogP 4.15, HBA 7, HBD 2, PSA 107.11, QED 0.42
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(C4CCCN4C(=O)Nc4ccc(C#N)cc4)c3)sc2C1
InChIKey: UOHQIGUFXWZFIW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 486.6, ALogP 4.62, HBA 6, HBD 2, PSA 101.36, QED 0.56
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4ccc(-n5ccnc5)cc4)c3)sc2C1
InChIKey: MZXWCBSZRZEHQT-XMMPIXPASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 512.64, ALogP 4.55, HBA 7, HBD 1, PSA 83.36, QED 0.42
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4ccc(-c5cnco5)cc4)c3)sc2C1
InChIKey: QIRZCMIKRKUWGR-HSZRJFAPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 513.62, ALogP 5.02, HBA 7, HBD 1, PSA 91.57, QED 0.4
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cn5cc(C(N)=O)ccc5n4)c3)sc2C1
InChIKey: ISODQVKLZILGBD-OAQYLSRUSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 529.63, ALogP 3.11, HBA 8, HBD 2, PSA 125.93, QED 0.41
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(C4CCCN4C(=O)Nc4ccc(C(N)=O)cc4)c3)sc2C1
InChIKey: QPRQAMJAZOKYBP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 504.62, ALogP 3.85, HBA 6, HBD 3, PSA 120.66, QED 0.49
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cccc(-c5cn[nH]c5)c4)c3)sc2C1
InChIKey: RWTHPGAMHMHRLU-XMMPIXPASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 512.64, ALogP 4.75, HBA 6, HBD 2, PSA 94.22, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc(C#N)c1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1
InChIKey: UZQZVPFWOZKQQA-OAHLLOKOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 460.56, ALogP 4.14, HBA 6, HBD 3, PSA 110.15, QED 0.53
Compound (SMILES): N#Cc1ccn2cc(C(=O)N3CCC[C@@H]3c3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)nc2c1
InChIKey: IIGBGMMYWHJVLM-JYFHCDHNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, CA) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgC12 , 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 Î¼L of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 ug/mL in 1% DMSO. 10 aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 uL of a mixture of 600 nM FAM S6 peptide and 300 uM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 uM ATP.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 581.7, ALogP 4.08, HBA 9, HBD 1, PSA 115.86, QED 0.38
Compound (SMILES): C[C@H](NC(=O)Nc1ccc(C#N)cc1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1
InChIKey: RVINZSBADGFRKN-HNNXBMFYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 460.56, ALogP 4.14, HBA 6, HBD 3, PSA 110.15, QED 0.53
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4ccc5[nH]c(=O)ccc5c4)c3)sc2C1
InChIKey: YGHUZUOUJGFWDB-HSZRJFAPSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 513.62, ALogP 4.2, HBA 6, HBD 2, PSA 98.4, QED 0.43
Compound (SMILES): C[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1
InChIKey: RVINZSBADGFRKN-OAHLLOKOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 460.56, ALogP 4.14, HBA 6, HBD 3, PSA 110.15, QED 0.53
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4ccc(-c5cc[nH]n5)cc4)c3)sc2C1
InChIKey: KIKFLGIKBSYKAT-XMMPIXPASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 512.64, ALogP 4.75, HBA 6, HBD 2, PSA 94.22, QED 0.4
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4ccc(-c5ccncc5)cc4)c3)sc2C1
InChIKey: KVCYIWOEUBVMDH-XTEPFMGCSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, CA) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgC12 , 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 Î¼L of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 ug/mL in 1% DMSO. 10 aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 uL of a mixture of 600 nM FAM S6 peptide and 300 uM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 uM ATP.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 551.72, ALogP 5.85, HBA 6, HBD 1, PSA 78.43, QED 0.33
Compound (SMILES): COc1ccc(C(=O)N[C@H](C)c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1Cl
InChIKey: XMBZOWLVNKDXAG-CQSZACIVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 485.01, ALogP 4.54, HBA 6, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4ccc(-c5cnco5)cc4)c3)sc2C1
InChIKey: ZKVZOTXXNBKCPI-UKILVPOCSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, CA) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgC12 , 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 Î¼L of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 ug/mL in 1% DMSO. 10 aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 uL of a mixture of 600 nM FAM S6 peptide and 300 uM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 uM ATP.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 541.68, ALogP 5.45, HBA 7, HBD 1, PSA 91.57, QED 0.35
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4csc(-c5cccnc5)n4)c3)sc2C1
InChIKey: QMHPRUDVMNZQSE-XUZZJYLKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, CA) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgC12 , 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 Î¼L of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 ug/mL in 1% DMSO. 10 aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 uL of a mixture of 600 nM FAM S6 peptide and 300 uM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 uM ATP.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 558.73, ALogP 5.31, HBA 8, HBD 1, PSA 91.32, QED 0.34
Compound (SMILES): COc1ccc(C(=O)N[C@H](C)c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1C
InChIKey: NOGILCBALCKFRT-MRXNPFEDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 464.59, ALogP 4.19, HBA 6, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4csc(-c5ccncc5)n4)c3)sc2C1
InChIKey: GQAUXDGBKSBOQH-XUZZJYLKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, CA) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgC12 , 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 Î¼L of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 ug/mL in 1% DMSO. 10 aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 uL of a mixture of 600 nM FAM S6 peptide and 300 uM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 uM ATP.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 558.73, ALogP 5.31, HBA 8, HBD 1, PSA 91.32, QED 0.34
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cc(-c5ccncc5)[nH]n4)c3)sc2C1
InChIKey: QEGCTTOMTRRAIN-SQJMNOBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, CA) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgC12 , 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 Î¼L of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 ug/mL in 1% DMSO. 10 aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 uL of a mixture of 600 nM FAM S6 peptide and 300 uM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 uM ATP.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 541.68, ALogP 4.58, HBA 7, HBD 2, PSA 107.11, QED 0.37
Compound (SMILES): COc1ccc(C(=O)N[C@H](C)c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1OC
InChIKey: QAPUMMOJDXMMKE-OAHLLOKOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 480.59, ALogP 3.89, HBA 7, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): CCCC[C@@H](NC(=O)c1ccc(OC)c(OC)c1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1
InChIKey: NYHXYBSLHAXDHQ-OAQYLSRUSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 522.67, ALogP 5.06, HBA 7, HBD 2, PSA 92.79, QED 0.39
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4ccc5cc(O)ccc5c4)c3)sc2C1
InChIKey: QWXGUPIKXSSSSN-RPLLCQBOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, CA) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgC12 , 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 Î¼L of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 ug/mL in 1% DMSO. 10 aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 uL of a mixture of 600 nM FAM S6 peptide and 300 uM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 uM ATP.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 540.69, ALogP 5.65, HBA 6, HBD 2, PSA 85.77, QED 0.34
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4cccc(C#N)c4)c3)sc2C1
InChIKey: WSCPCHMPNPSKDY-JOCHJYFZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 486.6, ALogP 4.62, HBA 6, HBD 2, PSA 101.36, QED 0.56
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4ccc(-n5ccnc5)cc4)c3)sc2C1
InChIKey: CABQJBSWWUWPMM-AZGAKELHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 540.69, ALogP 4.98, HBA 7, HBD 1, PSA 83.36, QED 0.37
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cn5cc(C(N)=O)ccc5n4)c3)sc2C1
InChIKey: AOPCYBMOGUOWMB-NZQKXSOJSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, CA) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgC12 , 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 Î¼L of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 ug/mL in 1% DMSO. 10 aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 uL of a mixture of 600 nM FAM S6 peptide and 300 uM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 uM ATP.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 557.68, ALogP 3.54, HBA 8, HBD 2, PSA 125.93, QED 0.37
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)c2)c1
InChIKey: UCTQRRUEQFDAMT-MUUNZHRXSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 562.7, ALogP 6.19, HBA 6, HBD 2, PSA 101.36, QED 0.29
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cccc(-c5cn[nH]c5)c4)c3)sc2C1
InChIKey: NYLGUBGOIZXEAH-AZGAKELHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, CA) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgC12 , 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 Î¼L of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 ug/mL in 1% DMSO. 10 aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 uL of a mixture of 600 nM FAM S6 peptide and 300 uM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 uM ATP.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 540.69, ALogP 5.18, HBA 6, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4ccc5[nH]c(=O)ccc5c4)c3)sc2C1
InChIKey: CAMKYGYFISUSIX-WIOPSUGQSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 541.68, ALogP 4.63, HBA 6, HBD 2, PSA 98.4, QED 0.38
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4cccc(C#N)c4)c3)cc2C1
InChIKey: ZRHWOFZTNBHRBL-HHHXNRCGSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 479.58, ALogP 5.17, HBA 4, HBD 2, PSA 88.47, QED 0.54
Compound (SMILES): N#Cc1cccc2c1CCN2C(=O)N1CCC[C@@H]1c1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1
InChIKey: KECIKQYKKUGMLT-RPLLCQBOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 582.73, ALogP 4.78, HBA 7, HBD 1, PSA 101.8, QED 0.48
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(C4CCCCN4C(=O)Nc4cccc(C#N)c4)c3)sc2C1
InChIKey: DDRBYDNBUDCUCK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 500.63, ALogP 5.01, HBA 6, HBD 2, PSA 101.36, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)cc1OC
InChIKey: BBQNERJMARDUQX-UKILVPOCSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 576.72, ALogP 4.58, HBA 8, HBD 1, PSA 93.23, QED 0.44
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)cc1Cl
InChIKey: UYHHJMNDQMIRKK-WIOPSUGQSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 581.14, ALogP 5.22, HBA 7, HBD 1, PSA 84, QED 0.43