lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2ccncc2)sc1C(=O)N1CCC[C@@H]1c1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1
InChIKey: DMFRKDSEFMYWEH-AZGAKELHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 614.8, ALogP 5.39, HBA 9, HBD 1, PSA 100.55, QED 0.31
Compound (SMILES): O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc([C@H]2CCCN2C(=O)c2ccc3cc(O)ccc3c2)c1
InChIKey: ZXRGWEIYHJUQPL-LITSAYRRSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 582.73, ALogP 5.42, HBA 7, HBD 2, PSA 95, QED 0.33
Compound (SMILES): O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc([C@H]2CCCN2C(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: PVOOWXNQCCXEAD-MFMCTBQISA-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 593.75, ALogP 5.62, HBA 7, HBD 1, PSA 87.66, QED 0.31
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)c1-c1ccccc1
InChIKey: CZIZIHYOQJSLMR-UKILVPOCSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 666.77, ALogP 3.78, HBA 13, HBD 2, PSA 170.42, QED 0.26
Compound (SMILES): O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc([C@H]2CCCN2C(=O)c2csc(-c3cccnc3)n2)c1
InChIKey: NBALCAPIKLXBDV-JYFHCDHNSA-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 600.77, ALogP 5.08, HBA 9, HBD 1, PSA 100.55, QED 0.33
Compound (SMILES): O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc([C@H]2CCCN2C(=O)c2cc(-c3ccncc3)[nH]n2)c1
InChIKey: PVOSUSFJQOIVAW-WNCULLNHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: IMAP Assay: This assay is performed using FAM S6 substrate peptide (Catalogue #R7184) and IMAP FP Screening Express Kit detection reagents from Molecular Devices (Sunnyvale, CA) in IMAP kinase reaction buffer (Tris-HCl, pH 7.2, 10 mM MgC12 , 0.05% NaN3, 0.1% phosphate-free BSA) containing 1 mM DTT. Test compounds dissolved in neat DMSO at 0.3 mg/mL are serially diluted 1 to 3 for concentration response in 100% DMSO. The DMSO serial dilutions are further diluted 33.33-fold in kinase reaction buffer, and 10 Î¼L of this buffer dilution is transferred to Corning black 96-well half area NBS plates for a final top concentration of 3 ug/mL in 1% DMSO. 10 aliquot of 3 nM ROCKII (1-543) diluted in kinase reaction buffer is added to each assay well for a final concentration of 1 nM kinase. 10 uL of a mixture of 600 nM FAM S6 peptide and 300 uM ATP diluted in kinase reaction buffer is added to each well for a final concentration of 200 nM peptide and 100 uM ATP.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 583.72, ALogP 4.35, HBA 8, HBD 2, PSA 116.34, QED 0.35
Compound (SMILES): O=C(Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2)c1cccc([C@H]2CCCN2C(=O)c2cccc(-c3cn[nH]c3)c2)c1
InChIKey: BJLMERIQVUYUGL-XTEPFMGCSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 582.73, ALogP 4.95, HBA 7, HBD 2, PSA 103.45, QED 0.33
Compound (SMILES): COc1ccc(C(=O)N[C@H](C)c2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1OC
InChIKey: NJFLOSBXZAQKTA-GOSISDBHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Luciferin-Luciferase Assay: The activity of ROCKII (1-543) kinase was measured utilizing Cambrex PKLight ATP Detection Reagent, a homogeneous assay technology using luciferin-luciferase to quantify residual ATP. The assay was performed in 384-well low-volume, white, non- binding surface micro titer plates (Corning). The assay buffer was 25 mM HEPES, pH 7.5, 10 mM MgCl2, 50 mM KC1, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4 and 0.5 mM DTT. Test compounds, dissolved in neat DMSO at 500 ug/mL, were serially diluted for dose response for a final starting concentration of 3 ug/mL in 1% DMSO of assay buffer. ROCKII (1-543) (62,408Da) was diluted in assay buffer to a final concentration of 7.5 nM in a total volume of 15 ul. Positive controls were reaction mixtures containing no test compound; negative controls (blanks) were reaction mixtures containing no kinase.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 473.57, ALogP 4.44, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): N#CCCN[C@H]1CCc2nc(NC(=O)c3cccc(COC(=O)Nc4ccc(C#N)cc4)c3)sc2C1
InChIKey: WVUQMHXHUADUIW-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 500.58, ALogP 4.38, HBA 8, HBD 3, PSA 139.93, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N[C@H](C)c2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1Cl
InChIKey: WAJMWNSZTAWZHX-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.99, ALogP 5.08, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N[C@H](C)c2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1C
InChIKey: PYDGZUPVAVJDTF-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 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 457.57, ALogP 4.73, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): N#Cc1ccc(NC(=O)OCc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](NCCC(F)(F)F)CC4)c2)cc1
InChIKey: NDGJITFNZGLVIS-FQEVSTJZSA-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 543.57, ALogP 5.42, HBA 7, HBD 3, PSA 116.14, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc(C#N)c1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1
InChIKey: DYDREBYUKBPGEB-GOSISDBHSA-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 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.55, ALogP 4.68, HBA 4, HBD 3, PSA 97.26, QED 0.52
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cn5ccc(C#N)cc5n4)c3)sc2C1
InChIKey: JFLRXHPSPWGTNG-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 511.61, ALogP 3.88, HBA 8, HBD 1, PSA 106.63, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1
InChIKey: OUGDQPCXYPESQK-GOSISDBHSA-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 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 453.55, ALogP 4.68, HBA 4, HBD 3, PSA 97.26, QED 0.52
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4cn5cc(C#N)ccc5n4)c3)sc2C1
InChIKey: YESZDZRTQGEHAW-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 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 511.61, ALogP 3.88, HBA 8, HBD 1, PSA 106.63, QED 0.45
Compound (SMILES): N#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)CC(N3CCN(C5CC5)CC3)CC4)c2)cc1
InChIKey: GBCNFALMLOSVAE-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 556.69, ALogP 3.92, HBA 8, HBD 2, PSA 110.59, QED 0.43
Compound (SMILES): C[C@@H](NC(=O)Nc1ccc(C(N)=O)cc1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1
InChIKey: RXJVECXMKPPRTJ-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 471.56, ALogP 3.91, HBA 4, HBD 4, PSA 116.56, QED 0.44
Compound (SMILES): CN1CCN(C2CCc3nc(NC(=O)c4cccc(OCC(=O)Nc5ccc(C#N)cc5)c4)sc3C2)CC1
InChIKey: LDQUSNZOWDCLCI-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 530.65, ALogP 3.39, HBA 8, HBD 2, PSA 110.59, QED 0.48
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H](NC(=O)Nc4cccc(C#N)c4)C4CC4)c3)sc2C1
InChIKey: ULQZBFXQSMRSSN-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 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 486.6, ALogP 4.53, HBA 6, HBD 3, PSA 110.15, QED 0.47
Compound (SMILES): COCCN(C)C1CCc2nc(NC(=O)c3cccc(OCC(=O)Nc4ccc(C#N)cc4)c3)sc2C1
InChIKey: RCFFROFTWWUDAW-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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 519.63, ALogP 3.72, HBA 8, HBD 2, PSA 116.58, QED 0.42
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc([C@H](NC(=O)Nc4ccc(C#N)cc4)C4CC4)c3)sc2C1
InChIKey: DKOSLIJIIDUUGR-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 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 486.6, ALogP 4.53, HBA 6, HBD 3, PSA 110.15, QED 0.47
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1-c1c[nH]c2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIKey: BDYASZPNXBPNKB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.97, ALogP 4.54, HBA 7, HBD 2, PSA 105.56, QED 0.39
Compound (SMILES): CC(C)n1cc(-c2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIKey: FBRGUJAWTRRULB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 546.6, ALogP 5.96, HBA 8, HBD 1, PSA 94.7, QED 0.28
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1c[nH]c2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIKey: PHYULFZHOXGPDH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 504.52, ALogP 4.91, HBA 7, HBD 2, PSA 105.56, QED 0.35
Compound (SMILES): COC(=O)n1cc(-c2ccc(C(F)(F)F)cc2-c2ccnn2C)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIKey: PSAAGFQCPFEEOR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 562.56, ALogP 4.99, HBA 10, HBD 1, PSA 121, QED 0.32
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(S(C)(=O)=O)c2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIKey: XRXYWZPVAZVGDB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 582.61, ALogP 4.19, HBA 10, HBD 1, PSA 128.84, QED 0.32
Compound (SMILES): Cn1cc(-c2cccnc2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIKey: SHPXAWZPNJIJGI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.45, ALogP 2.89, HBA 7, HBD 1, PSA 89.77, QED 0.6
Compound (SMILES): Cn1cc(-c2cc(F)ccc2F)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIKey: UUBSWOVGENYAEX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 406.44, ALogP 3.78, HBA 6, HBD 1, PSA 76.88, QED 0.56
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIKey: GYNDRZDRTRXCFQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.56, ALogP 5.52, HBA 7, HBD 1, PSA 81.81, QED 0.33
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIKey: QXSKCQSXBLWLMF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 512.52, ALogP 4.86, HBA 7, HBD 1, PSA 94.7, QED 0.36
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3nncs3)ccc12
InChIKey: JSVFRINVOKDWFP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.55, ALogP 4.92, HBA 8, HBD 1, PSA 94.7, QED 0.36
Compound (SMILES): CC#Cc1cncc(-c2cn(C)c3cc(S(=O)(=O)Nc4ncns4)ccc23)c1
InChIKey: WMYHFLJZNYAPJW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.5, ALogP 3.26, HBA 7, HBD 1, PSA 89.77, QED 0.52
Compound (SMILES): Cn1cc(-c2cc(-c3ccncc3)cc(C(F)(F)F)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIKey: WKEINIMTMDYMQA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 515.54, ALogP 5.58, HBA 7, HBD 1, PSA 89.77, QED 0.33
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2C#N)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIKey: DTCIPHMJDPIDLP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.47, ALogP 4.39, HBA 7, HBD 1, PSA 100.67, QED 0.48
Compound (SMILES): Cn1cc(-c2cc(Br)cc(C(F)(F)F)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIKey: OYFWEYSSICIJSQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.35, ALogP 5.28, HBA 6, HBD 1, PSA 76.88, QED 0.4
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2-c2ccn(C3CNC3)n2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIKey: RJDYTEIIPSCEMA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 559.6, ALogP 4.52, HBA 9, HBD 2, PSA 106.73, QED 0.32
Compound (SMILES): Cc1sc(NS(=O)(=O)c2ccc3c(-c4ccc(C(F)(F)F)cc4-c4ccnn4C)cn(C)c3c2)nc1C(F)(F)F
InChIKey: RZIJZEQYJDMDRR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.58, ALogP 6.85, HBA 7, HBD 1, PSA 81.81, QED 0.22
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2Cl)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIKey: UPGHKRVRAAZFBI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 472.9, ALogP 5.17, HBA 6, HBD 1, PSA 76.88, QED 0.44