lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(N4CCC[C@@H]4C(=O)Nc4ccc(C#N)cc4)c3)sc2C1
InChIKey: DDZHASDDTWOXPG-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 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 486.6, ALogP 3.86, HBA 7, HBD 2, PSA 101.36, QED 0.57
Compound (SMILES): CCCC[C@@H](NC(=O)c1ccc(OC)c(Cl)c1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1
InChIKey: HNKRUVHECNUJTK-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 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 527.09, ALogP 5.71, HBA 6, HBD 2, PSA 83.56, QED 0.37
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(OCC(=O)Nc4ccc(C#N)cc4)c3)sc2C1
InChIKey: ZXCUCDXHAIRRMV-IBGZPJMESA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 475.57, ALogP 3.7, HBA 7, HBD 2, PSA 107.35, QED 0.54
Compound (SMILES): CC[C@@H](NC(=O)Nc1cccc(C#N)c1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1
InChIKey: OWBAMGWSPNDORB-HXUWFJFHSA-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 474.59, ALogP 4.53, HBA 6, HBD 3, PSA 110.15, QED 0.49
Compound (SMILES): N#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N)CC4)c2)cc1
InChIKey: JTZXYLMVTPTIMT-INIZCTEOSA-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 447.52, ALogP 3.1, HBA 7, HBD 3, PSA 130.13, QED 0.53
Compound (SMILES): CC[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1
InChIKey: FSYUITQBSVFBQJ-HXUWFJFHSA-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 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 474.59, ALogP 4.53, HBA 6, HBD 3, PSA 110.15, QED 0.49
Compound (SMILES): N#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)cc1
InChIKey: GHESEYLGYIAPNE-NRFANRHFSA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 517.61, ALogP 3.47, HBA 8, HBD 2, PSA 116.58, QED 0.49
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(OC)c(Cl)c1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1
InChIKey: AWMGNSUDNTWRGI-LJQANCHMSA-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 499.04, ALogP 4.93, HBA 6, HBD 2, PSA 83.56, QED 0.48
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CNC[C@@H]4C(=O)Nc4ccc(C#N)cc4)c3)sc2C1
InChIKey: XESJDOUHRZYPKD-RTWAWAEBSA-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 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 486.6, ALogP 3.2, HBA 7, HBD 3, PSA 110.15, QED 0.51
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3ccc(CCN4CCOCC4)cc3)c2)c1
InChIKey: FBJKWJZGJWURAL-GDLZYMKVSA-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 523.64, ALogP 5.05, HBA 5, HBD 2, PSA 97.7, QED 0.45
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3ccc(CCN4CCCC4)cc3)c2)c1
InChIKey: LHFQZJKWWCOHNO-GDLZYMKVSA-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 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.64, ALogP 5.82, HBA 4, HBD 2, PSA 88.47, QED 0.42
Compound (SMILES): C[C@@H](Oc1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1)C(=O)Nc1ccc(C#N)cc1
InChIKey: QOGDEQVPPXNXLX-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 461.55, ALogP 3.66, HBA 7, HBD 2, PSA 107.35, QED 0.58
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N)CC4)c2)c1
InChIKey: OBBMGGDPAHFSSM-SIKLNZKXSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 486.6, ALogP 4.45, HBA 6, HBD 3, PSA 124.14, QED 0.5
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(N4CCC[C@@H]4C(=O)Nc4cccc(C#N)c4)c3)sc2C1
InChIKey: RTSWJGOAZAWDAK-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 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 486.6, ALogP 3.86, HBA 7, HBD 2, PSA 101.36, QED 0.57
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@H](N)CC4)c2)c1
InChIKey: OBBMGGDPAHFSSM-DENIHFKCSA-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 486.6, ALogP 4.45, HBA 6, HBD 3, PSA 124.14, QED 0.5
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(OCC(=O)Nc4ccc5[nH]ncc5c4)c3)sc2C1
InChIKey: UTPIVBNPUFAUFL-UHFFFAOYSA-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 462.54, ALogP 3.28, HBA 7, HBD 3, PSA 112.24, QED 0.41
Compound (SMILES): Cc1nc(-c2ccncc2)sc1C(=O)N1CCC[C@@H]1c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1
InChIKey: YYFZJTXODAVFGP-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 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 544.71, ALogP 5.19, HBA 8, HBD 1, PSA 91.32, QED 0.37
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4ccc(-c5ccncc5)cc4)c3)sc2C1
InChIKey: KWYZQHDRRWRLML-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 523.66, ALogP 5.42, HBA 6, HBD 1, PSA 78.43, QED 0.38
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4nnn(-c5nonc5N)c4-c4ccccc4)c3)sc2C1
InChIKey: PAROORWLJACPDE-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 nM (pChEMBL 8.220000267028809)
Descriptors: MW 596.68, ALogP 3.57, HBA 12, HBD 2, PSA 161.19, QED 0.3
Compound (SMILES): CCCN[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4cccc(C#N)c4)c3)sc2C1
InChIKey: XADRFNDKZMGPNI-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 528.68, ALogP 5.49, HBA 6, HBD 3, PSA 110.15, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)nnn1-c1nonc1N
InChIKey: RBRPAPSYIDJCOT-QGZVFWFLSA-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 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 534.61, ALogP 2.21, HBA 12, HBD 2, PSA 161.19, QED 0.39
Compound (SMILES): CCCN[C@H]1CCc2nc(NC(=O)c3cccc([C@@H](C)NC(=O)c4ccc(OC)c(OC)c4)c3)sc2C1
InChIKey: MOZJYPDRNHDIPZ-UTKZUKDTSA-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 nM (pChEMBL 9)
Descriptors: MW 522.67, ALogP 4.76, HBA 7, HBD 3, PSA 101.58, QED 0.35
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1OC
InChIKey: ZGXGPHKGTFHPBL-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 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 506.63, ALogP 4.38, HBA 7, HBD 1, PSA 84, QED 0.53
Compound (SMILES): CCCN[C@H]1CCc2nc(NC(=O)c3cccc([C@@H](C)NC(=O)c4ccc(OC)c(Cl)c4)c3)sc2C1
InChIKey: JMLMFOQFVNVALG-UZLBHIALSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 527.09, ALogP 5.41, HBA 6, HBD 3, PSA 92.35, QED 0.35
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1C
InChIKey: LEWPPXXDZKCQMC-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 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 490.63, ALogP 4.68, HBA 6, HBD 1, PSA 74.77, QED 0.56
Compound (SMILES): CCCN[C@H]1CCc2nc(NC(=O)c3cccc([C@@H](C)NC(=O)c4ccc(OC)c(C)c4)c3)sc2C1
InChIKey: RPMYHBJDVAJJFF-GCJKJVERSA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 506.67, ALogP 5.06, HBA 6, HBD 3, PSA 92.35, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1Cl
InChIKey: FCOOPXVYPSIDIH-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 511.05, ALogP 5.02, HBA 6, HBD 1, PSA 74.77, QED 0.52
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4cccc(C#N)c4)c3)sc2C1
InChIKey: HOQOXPZIFORKKX-LADGPHEKSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 514.66, ALogP 5.05, HBA 6, HBD 2, PSA 101.36, QED 0.5
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4ccc(C#N)cc4)c3)sc2C1
InChIKey: UOHQIGUFXWZFIW-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 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 486.6, ALogP 4.62, HBA 6, HBD 2, PSA 101.36, QED 0.56
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)c1
InChIKey: OJMFKVILQWNWQB-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 556.69, ALogP 4.83, HBA 7, HBD 2, PSA 110.59, QED 0.47
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4ccc5cc(O)ccc5c4)c3)sc2C1
InChIKey: PQOQZJVAYFBTGQ-RUZDIDTESA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 512.64, ALogP 5.22, HBA 6, HBD 2, PSA 85.77, QED 0.39
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)N4CCc5c(C#N)cccc54)c3)sc2C1
InChIKey: MVSHHURBDJILJE-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 512.64, ALogP 4.57, HBA 6, HBD 1, PSA 92.57, QED 0.55
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4ccc(C(N)=O)cc4)c3)sc2C1
InChIKey: QPRQAMJAZOKYBP-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 = 1.4 nM (pChEMBL 8.850000381469727)
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)Nc4cccc(C(N)=O)c4)c3)sc2C1
InChIKey: HDOZBLDTQJQWAP-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 = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 504.62, ALogP 3.85, HBA 6, HBD 3, PSA 120.66, QED 0.49
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCCC2c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)c1
InChIKey: IYDSNNAHYAZVGN-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 465.56, ALogP 4.83, HBA 4, HBD 3, PSA 97.26, QED 0.51
Compound (SMILES): Cc1nc(-c2ccncc2)sc1C(=O)N1CCC[C@@H]1c1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N(C)C)CC3)c1
InChIKey: LTNIAWNRRZEOCA-LADGPHEKSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 572.76, ALogP 5.62, HBA 8, HBD 1, PSA 91.32, QED 0.32
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4nnn(-c5nonc5N)c4-c4ccccc4)c3)sc2C1
InChIKey: OOUVFKZYPAUJPH-JTHBVZDNSA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 624.73, ALogP 4, HBA 12, HBD 2, PSA 161.19, QED 0.27
Compound (SMILES): Cc1nnnn1-c1ccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1
InChIKey: RWWWTYVWJMHJEE-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 = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 528.64, ALogP 3.64, HBA 9, HBD 1, PSA 109.14, QED 0.42
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)c1
InChIKey: IYDSNNAHYAZVGN-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 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 465.56, ALogP 4.83, HBA 4, HBD 3, PSA 97.26, QED 0.51
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4csc(-c5cccnc5)n4)c3)sc2C1
InChIKey: PMZVZOSOGDHRCQ-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 530.68, ALogP 4.88, HBA 8, HBD 1, PSA 91.32, QED 0.4