RKI-1447 [Ligand Id: 8152] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL3218011
  • Rho associated coiled-coil containing protein kinase 1/Rho-associated protein kinase 1 in Human [ChEMBL: CHEMBL3231] [GtoPdb: 1503] [UniProtKB: Q13464]
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  • Rho associated coiled-coil containing protein kinase 2/Rho-associated protein kinase 2 in Human [ChEMBL: CHEMBL2973] [GtoPdb: 1504] [UniProtKB: O75116]
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  • DM1 protein kinase in Human [GtoPdb: 1505] [UniProtKB: Q09013]
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  • CDC42 binding protein kinase alpha in Human [GtoPdb: 1507] [UniProtKB: Q5VT25]
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  • protein kinase N1 in Human [GtoPdb: 1520] [UniProtKB: Q16512]
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  • myosin light chain kinase in Human [GtoPdb: 1552] [UniProtKB: Q15746]
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  • LIM domain kinase 1 in Human [GtoPdb: 2054] [UniProtKB: P53667]
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  • p21 (RAC1) activated kinase 1 in Human [GtoPdb: 2133] [UniProtKB: Q13153]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
Rho associated coiled-coil containing protein kinase 1/Rho-associated protein kinase 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3231] [GtoPdb: 1503] [UniProtKB: Q13464]
ChEMBL Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM. B 7.89 pIC50 13 nM IC50 US-9221808-B2. Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinase (ROCK) and methods of use (2015)
ChEMBL Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM. B 8.05 pIC50 9 nM IC50 US-9221808-B2. Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinase (ROCK) and methods of use (2015)
ChEMBL Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay B 8.1 pIC50 8 nM IC50 MedChemComm (2012) 3: 699-709 [PMID:23275831]
ChEMBL Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM. B 8.1 pIC50 8 nM IC50 US-9221808-B2. Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinase (ROCK) and methods of use (2015)
GtoPdb - - 9 pIC50 <1 nM IC50 Medchemcomm (2012) 3: 699-709 [PMID:23275831]
Rho associated coiled-coil containing protein kinase 2/Rho-associated protein kinase 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2973] [GtoPdb: 1504] [UniProtKB: O75116]
ChEMBL Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM. B 8.1 pIC50 8 nM IC50 US-9221808-B2. Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinase (ROCK) and methods of use (2015)
ChEMBL Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay B 8.22 pIC50 6 nM IC50 MedChemComm (2012) 3: 699-709 [PMID:23275831]
ChEMBL Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM. B 8.22 pIC50 6 nM IC50 US-9221808-B2. Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinase (ROCK) and methods of use (2015)
ChEMBL Inhibition Assay: Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1aa, without varying the [4-(4-pyridinyl)-2-thiazolyl] terminus (FIG. 4). The [4-(4-pyridinyl)-2-thiazolyl] group was believed to act as a hinge-binding moiety with the nitrogen of the pyridyl H-bonding to the back bone NH of the hinge Met156, as seen in the crystal complex of ROCK1 with Fasudil (PDB ID 2ESM) (Jacobs, et al., The structure of dimeric ROCK I reveals the mechanism for ligand selectivity, J Biol Chem, 2006, 281:260-8).All compounds were systematically screened against ROCK1 and ROCK2. IC50 values were systematically determined only for compounds that inhibit 40% of ROCK1 kinase activities at 50 μM. B 8.22 pIC50 6 nM IC50 US-9221808-B2. Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinase (ROCK) and methods of use (2015)
GtoPdb - - 9 pIC50 <1 nM IC50 Medchemcomm (2012) 3: 699-709 [PMID:23275831]
DM1 protein kinase in Human [GtoPdb: 1505] [UniProtKB: Q09013]
GtoPdb - - 7.47 pIC50 34.06 nM IC50 Medchemcomm (2012) 3: 699-709 [PMID:23275831]
CDC42 binding protein kinase alpha in Human [GtoPdb: 1507] [UniProtKB: Q5VT25]
GtoPdb - - 8.54 pIC50 2.87 nM IC50 Medchemcomm (2012) 3: 699-709 [PMID:23275831]
protein kinase N1 in Human [GtoPdb: 1520] [UniProtKB: Q16512]
GtoPdb - - 9 pIC50 <1 nM IC50 Medchemcomm (2012) 3: 699-709 [PMID:23275831]
myosin light chain kinase in Human [GtoPdb: 1552] [UniProtKB: Q15746]
GtoPdb - - 7.81 pIC50 15.63 nM IC50 Medchemcomm (2012) 3: 699-709 [PMID:23275831]
LIM domain kinase 1 in Human [GtoPdb: 2054] [UniProtKB: P53667]
GtoPdb - - 8.76 pIC50 1.74 nM IC50 Medchemcomm (2012) 3: 699-709 [PMID:23275831]
p21 (RAC1) activated kinase 1 in Human [GtoPdb: 2133] [UniProtKB: Q13153]
GtoPdb - - 9 pIC50 <1 nM IC50 Medchemcomm (2012) 3: 699-709 [PMID:23275831]

ChEMBL data shown on this page come from version 28:

Gaulton A, Hersey A, Nowotka M, Bento AP, Chambers J, Mendez D, Mutowo P, Atkinson F, Bellis LJ, Cibrián-Uhalte E, Davies M, Dedman N, Karlsson A, Magariños MP, Overington JP, Papadatos G, Smit I, Leach AR. (2017) 'The ChEMBL database in 2017.' Nucleic Acids Res., 45(D1). DOI: 10.1093/nar/gkw1074. [PMCID:5210557]