Compound Detail
CHEMBL5206259
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Basic Information
| ChEMBL ID | CHEMBL5206259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIPXFTLGPVQJKN-HUUCEWRRSA-N |
5
Targets
7
Activities
2
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
3.21
ALogP
4
HBA
1
HBD
57.7
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.52
EC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.1 | 7.975 | 8.0 | 2 |
| LIM domain kinase 2 CHEMBL5932 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.55 | 7.55 | 28.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| cGMP-dependent protein kinase 1 CHEMBL4273 | IC50 | 5.65 | 5.65 | 2250.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1500.0 | nM.hr.kg/mg | Mus musculus |
| AUC | 650.0 | nM.hr.kg/mg | Mus musculus |
| CL | 193.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 46.67 | mL.min-1.kg-1 | Mus musculus |
| F | 100.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) ... | 35816678 |
| Unchecked | IC50 | = | 8.0 | nM | 8.1 | Inhibition of ROCK in rat A7R5 cells assessed as cofilin serine 3 phosphorylatio... | 35816678 |
| Unchecked | IC50 | = | 14.0 | nM | 7.85 | Inhibition of ROCK in human PANC-1 cells assessed as decrease in MYPT1 phosphory... | 35816678 |
| LIM domain kinase 2 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of wild-type human full length LIMK2 (M1 to P638 residues) expressed ... | 35816678 |
| Unchecked | EC50 | = | 28.0 | nM | 7.55 | Inhibition of ROCK in rat A7R5 cells assessed as increase in AKT phosphorylation... | 35816678 |
| Cytochrome P450 1A2 | IC50 | = | 1100.0 | nM | 5.96 | Time dependent inhibition of CYP1A2 in pooled human liver microsomes using midaz... | 35816678 |
| cGMP-dependent protein kinase 1 | IC50 | = | 2250.0 | nM | 5.65 | Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed ... | 35816678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35816678 | 10.1021/acs.jmedchem.2c00474 | Unchecked | 31 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | ADMET | 12 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | Rho-associated protein kinase 2 | 4 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | Mus musculus | 4 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | No relevant target | 3 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | cGMP-dependent protein kinase 1 | 1 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | Cytochrome P450 1A2 | 1 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | Rattus norvegicus | 1 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35816678 | 10.1021/acs.jmedchem.2c00474 | LIM domain kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine