Compound Detail
CHEMBL485215
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Basic Information
| ChEMBL ID | CHEMBL485215 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGRBFVDNFGSMNW-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
2.86
ALogP
5
HBA
2
HBD
85.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.52 | 6.66 | 30.0 | 3 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 5.05 | 5.05 | 8819.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1510.85 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 120.0 | nM | Rattus norvegicus |
| F | 0.4 | % | Rattus norvegicus |
| T1/2 | 0.25 | hr | Homo sapiens |
| T1/2 | 2.6 | hr | Rattus norvegicus |
| Vd | 1.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 3.3 | nM | 8.48 | Inhibition of ROCK2 | 18834107 |
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Inhibition of myosin light chain bisphosphorylation in rat A7r5 cells after 1 hr | 18834107 |
| Unchecked | IC50 | = | 367.0 | nM | 6.43 | Inhibition of MRCK after 75 mins by kinase-glo assay | 18834107 |
| Unchecked | IC50 | = | 940.0 | nM | 6.03 | Inhibition of PKA after 70 mins by kinase-glo assay | 18834107 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 8819.0 | nM | 5.05 | Inhibition of AKT1 after 55 mins | 18834107 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18834107 | 10.1021/jm800986w | Unchecked | 6 |
| 18834107 | 10.1021/jm800986w | Rattus norvegicus | 6 |
| 18834107 | 10.1021/jm800986w | Rho-associated protein kinase 2 | 1 |
| 18834107 | 10.1021/jm800986w | RAC-alpha serine/threonine-protein kinase | 1 |
| 18834107 | 10.1021/jm800986w | Cytochrome P450 2C9 | 1 |
| 18834107 | 10.1021/jm800986w | Cytochrome P450 2D6 | 1 |
| 18834107 | 10.1021/jm800986w | Cytochrome P450 3A4 | 1 |
| 18834107 | 10.1021/jm800986w | Cytochrome P450 1A2 | 1 |
| 18834107 | 10.1021/jm800986w | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine