Compound Detail
CHEMBL454638
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Basic Information
| ChEMBL ID | CHEMBL454638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEEWAVMLLVLCNC-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
12
PK Parameters
7
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
3.33
ALogP
6
HBA
2
HBD
98.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.77 | 7.0925 | 1.7 | 4 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.7 | 7.85 | 2.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 709.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 709.5 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 17.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 17.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 900.0 | nM | Rattus norvegicus |
| Cmax | 900.0 | nM | Rattus norvegicus |
| F | 35.0 | % | Rattus norvegicus |
| F | 35.0 | % | Rattus norvegicus |
| T1/2 | 0.4667 | hr | Homo sapiens |
| T1/2 | 2.3 | hr | Rattus norvegicus |
| T1/2 | 0.4667 | hr | Homo sapiens |
| T1/2 | 2.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.7 | nM | 8.77 | Inhibition of ROCK by enzyme-coupled luciferase-kinase assay | 20167489 |
| Rho-associated protein kinase 2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of ROCK2 | 18996009 |
| Unchecked | IC50 | = | 85.0 | nM | 7.07 | Inhibition of ROCK by myosin light chain phosphorylation assay | 20167489 |
| Rho-associated protein kinase 2 | IC50 | = | 99.0 | nM | 7.0 | Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based... | 18996009 |
| Unchecked | IC50 | = | 485.0 | nM | 6.31 | Inhibition of PKA | 20167489 |
| Unchecked | IC50 | = | 602.0 | nM | 6.22 | Inhibition of PKA | 18996009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18996009 | 10.1016/j.bmcl.2008.10.095 | Rattus norvegicus | 6 |
| 20167489 | 10.1016/j.bmcl.2010.01.124 | Rattus norvegicus | 6 |
| 20167489 | 10.1016/j.bmcl.2010.01.124 | Unchecked | 4 |
| 18996009 | 10.1016/j.bmcl.2008.10.095 | Rho-associated protein kinase 2 | 2 |
| 18996009 | 10.1016/j.bmcl.2008.10.095 | Unchecked | 2 |
| 18996009 | 10.1016/j.bmcl.2008.10.095 | Liver microsomes | 1 |
| 20167489 | 10.1016/j.bmcl.2010.01.124 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine