Compound Detail
CHEMBL454624
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Basic Information
| ChEMBL ID | CHEMBL454624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAGRGOGDETYHFL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
3.59
ALogP
6
HBA
1
HBD
87.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.87 | 5.87 | 1336.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.95 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of ROCK2 | 18996009 |
| Unchecked | IC50 | = | 1336.0 | nM | 5.87 | Inhibition of PKA | 18996009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18996009 | 10.1016/j.bmcl.2008.10.095 | Rho-associated protein kinase 2 | 2 |
| 18996009 | 10.1016/j.bmcl.2008.10.095 | Unchecked | 1 |
| 18996009 | 10.1016/j.bmcl.2008.10.095 | Liver microsomes | 1 |
| 18996009 | 10.1016/j.bmcl.2008.10.095 | Cytochrome P450 2C9 | 1 |
| 18996009 | 10.1016/j.bmcl.2008.10.095 | Cytochrome P450 2D6 | 1 |
| 18996009 | 10.1016/j.bmcl.2008.10.095 | Cytochrome P450 3A4 | 1 |
| 18996009 | 10.1016/j.bmcl.2008.10.095 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine