lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)nnn1-c1nonc1N
InChIKey: VAJCALNJRBTIDL-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 487.52, ALogP 1.71, HBA 10, HBD 3, PSA 157.09, QED 0.37
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)s4)c3)sc2C1
InChIKey: RVAAHISRUPOYKA-FQEVSTJZSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 517.68, ALogP 4.87, HBA 7, HBD 2, PSA 87.22, QED 0.37
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)s4)c3)sc2C1
InChIKey: AGAUQMZZBQFDGW-KRWDZBQOSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 507.64, ALogP 4.46, HBA 8, HBD 2, PSA 100.36, QED 0.38
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)cc4)c3)cc2C1
InChIKey: FDFPXMUSBROKPG-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 476.58, ALogP 4.92, HBA 4, HBD 2, PSA 74.33, QED 0.41
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cn[nH]c5)s4)c3)sc2C1
InChIKey: ZGXQFGCYOMTNMA-SFHVURJKSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 506.66, ALogP 4.2, HBA 7, HBD 3, PSA 103.01, QED 0.35
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cn[nH]c5)c4)c3)sc2C1
InChIKey: OIBJPIDSCRFVOF-QFIPXVFZSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 500.63, ALogP 4.13, HBA 6, HBD 3, PSA 103.01, QED 0.35
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5cccc(O)c5cc4O)c3)cc2C1
InChIKey: QRTRCKCYFYISJM-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 481.55, ALogP 4.42, HBA 5, HBD 4, PSA 101.9, QED 0.34
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5ccnc5)cc4)c3)sc2C1
InChIKey: GVZBKXOTKRMBFS-QFIPXVFZSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 500.63, ALogP 3.93, HBA 7, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)cc4)c3)sc2C1
InChIKey: BSJXCUQJTFWJOP-NRFANRHFSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 501.61, ALogP 4.4, HBA 7, HBD 2, PSA 100.36, QED 0.39
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4nnn(-c5nonc5N)c4-c4ccccc4)c3)sc2C1
InChIKey: SXNOJQBCNAGJAS-IBGZPJMESA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 584.67, ALogP 2.96, HBA 12, HBD 3, PSA 169.98, QED 0.25
Compound (SMILES): CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)c3)sc2C1
InChIKey: ACLUMWATGYNLJZ-IBGZPJMESA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 518.67, ALogP 4.26, HBA 8, HBD 2, PSA 100.11, QED 0.38
Compound (SMILES): Cc1c(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N(C)C)CC4)c2)nnn1-c1nonc1N
InChIKey: SZPNDNMKWYGKCZ-HNNXBMFYSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 522.6, ALogP 1.6, HBA 12, HBD 3, PSA 169.98, QED 0.32
Compound (SMILES): Cc1cc(-c2ccc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)CN(C)CC5)c3)cc2)ccn1
InChIKey: RCTFSXDTLDQHHY-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 497.62, ALogP 4.68, HBA 6, HBD 2, PSA 87.22, QED 0.4
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5nnco5)cc4)c3)cc2C1
InChIKey: IDHUCKBQCCFCBX-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 467.53, ALogP 3.91, HBA 6, HBD 2, PSA 100.36, QED 0.45
Compound (SMILES): O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc(CNC(=O)c2csc(-c3cccnc3)n2)c1
InChIKey: SVAQNYXFGPPYCL-NRFANRHFSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 560.71, ALogP 4.03, HBA 9, HBD 2, PSA 109.34, QED 0.35
Compound (SMILES): N#Cc1ccn2cc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)nc2c1
InChIKey: QFAAIMREFVUHEO-NRFANRHFSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 541.64, ALogP 3.03, HBA 9, HBD 2, PSA 124.65, QED 0.38
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)c1-c1ccccc1
InChIKey: HVBIPXURNCQSMJ-NRFANRHFSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 626.7, ALogP 2.73, HBA 13, HBD 3, PSA 179.21, QED 0.23
Compound (SMILES): Cc1c(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)nnn1-c1nonc1N
InChIKey: FDEKRIOOXHDCGL-KRWDZBQOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 564.63, ALogP 1.37, HBA 13, HBD 3, PSA 179.21, QED 0.3
Compound (SMILES): Cc1cc(-c2ncc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)CN(C)CC5)c3)s2)ccn1
InChIKey: YHCZHQJPMPRPBP-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 504.64, ALogP 4.14, HBA 8, HBD 2, PSA 100.11, QED 0.41
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cc[nH]n5)cc4)c3)cc2C1
InChIKey: FBSCUSKJRVLCRZ-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 465.56, ALogP 4.25, HBA 4, HBD 3, PSA 90.12, QED 0.4
Compound (SMILES): O=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1)c1ccc(-c2cnco2)cc1
InChIKey: HJFVYDJAEFHGGT-QHCPKHFHSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 543.65, ALogP 4.17, HBA 8, HBD 2, PSA 109.59, QED 0.36
Compound (SMILES): O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc(CNC(=O)c2csc(-c3ccncc3)n2)c1
InChIKey: KTHVACKZADKQIJ-NRFANRHFSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 560.71, ALogP 4.03, HBA 9, HBD 2, PSA 109.34, QED 0.35
Compound (SMILES): O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc(CNC(=O)c2cc(-c3ccncc3)n[nH]2)c1
InChIKey: QWFVAUYJORUDPO-NRFANRHFSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 543.65, ALogP 3.3, HBA 8, HBD 3, PSA 125.13, QED 0.33
Compound (SMILES): Cc1nc(-c2ccncc2)sc1C(=O)NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1
InChIKey: HHQRKZASUPOCDG-QFIPXVFZSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 574.73, ALogP 4.34, HBA 9, HBD 2, PSA 109.34, QED 0.34
Compound (SMILES): O=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1)c1cccc(-c2cn[nH]c2)c1
InChIKey: AHAQPMBQNFSCPB-DEOSSOPVSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 542.67, ALogP 3.91, HBA 7, HBD 3, PSA 112.24, QED 0.33
Compound (SMILES): O=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1)c1ccc(-n2ccnc2)cc1
InChIKey: LPOKZDWQJQMKMY-DEOSSOPVSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 542.67, ALogP 3.7, HBA 8, HBD 2, PSA 101.38, QED 0.37
Compound (SMILES): Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)cc1
InChIKey: XVEYTMRDKXNGDB-QHCPKHFHSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 558.67, ALogP 2.8, HBA 10, HBD 2, PSA 127.16, QED 0.35
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc5[nH]c(=O)ccc5c4)c3)cc2C1
InChIKey: YNWGRKJDAVFKRI-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 466.54, ALogP 3.7, HBA 4, HBD 3, PSA 94.3, QED 0.42
Compound (SMILES): N#Cc1ccc2cc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)[nH]c2c1
InChIKey: GEDSLGAAOPEJTD-QFIPXVFZSA-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, Calif.) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgCl2, 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 μL of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 μg/mL in 1% DMSO. 10 μL 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 μL of a mixture of 600 nM FAM S6 peptide and 300 μM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 μM ATP.
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 540.65, ALogP 3.87, HBA 7, HBD 3, PSA 123.14, QED 0.34
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccc(N)nc5)s4)c3)cc2C1
InChIKey: RNVLXPWCBAEGLV-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 497.62, ALogP 4.56, HBA 6, HBD 3, PSA 100.35, QED 0.36
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5cncn5)cc4)c3)cc2C1
InChIKey: NJBCVYMNGNQKBJ-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 466.55, ALogP 3.44, HBA 6, HBD 2, PSA 92.15, QED 0.45
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc5c(c4)OCC(=O)N5)c3)cc2C1
InChIKey: SVZYPABLUWUBKQ-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 470.53, ALogP 3.19, HBA 5, HBD 3, PSA 99.77, QED 0.53
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc5c(c4)CCC(=O)N5)c3)cc2C1
InChIKey: KSVOONKKPUEFTJ-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 468.56, ALogP 3.74, HBA 4, HBD 3, PSA 90.54, QED 0.53
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cccc(-n5ccnc5)c4)c3)cc2C1
InChIKey: JKVINGMBDITKAB-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 465.56, ALogP 4.04, HBA 5, HBD 2, PSA 79.26, QED 0.45
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc(-c5cccnc5)n[nH]4)c3)cc2C1
InChIKey: TWMQPIKUHVBEEE-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 466.55, ALogP 3.64, HBA 5, HBD 3, PSA 103.01, QED 0.4
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cnco5)c4)c3)cc2C1
InChIKey: CYYYWAUIIQAJMR-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 466.54, ALogP 4.51, HBA 5, HBD 2, PSA 87.47, QED 0.44
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cnc(-c5cccnc5)s4)c3)cc2C1
InChIKey: UUZLPOBLVNIJLN-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 483.6, ALogP 4.38, HBA 6, HBD 2, PSA 87.22, QED 0.43
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1
InChIKey: IDJGZIRMUKWDTN-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 530.63, ALogP 4.9, HBA 6, HBD 2, PSA 92.15, QED 0.33
Compound (SMILES): Cc1nccn1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1
InChIKey: QQCPCUKIYGQDOW-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.58, ALogP 4.35, HBA 5, HBD 2, PSA 79.26, QED 0.43
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)N4CCc5c(C#N)cccc54)c3)cc2C1
InChIKey: DPYQBASTYQLBBZ-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 465.56, ALogP 4.07, HBA 4, HBD 2, PSA 88.47, QED 0.61
Compound (SMILES): CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4nc(-c5cccnc5)cs4)c3)cc2C1
InChIKey: SIFJGMXGYLZMGY-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 is measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay is performed in 384-well low-volume, white, non-binding surface microtiter plates (Corning). The assay buffer is 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 μM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 μg/mL, are serially diluted for dose response for a final starting concentration of 3 μg/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408 Da) is diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 μL.
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.6, ALogP 4.38, HBA 6, HBD 2, PSA 87.22, QED 0.43