Compound Detail
CHEMBL1222571
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Basic Information
| ChEMBL ID | CHEMBL1222571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHXKGHDWNQPZNP-JGZJWPJOSA-N |
2
Targets
2
Activities
2
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
319.8
MW (Da)
2.64
ALogP
3
HBA
3
HBD
88.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.75
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 119.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 338.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 60.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 20.0 | % | Rattus norvegicus |
| T1/2 | 1.167 | hr | Homo sapiens |
| T1/2 | 5.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of ROCK2 | 20678931 |
| Rattus norvegicus | EC50 | = | 180.0 | nM | 6.75 | Antihypertensive activity in spontaneously hypertensive rat aortic ring assessed... | 20678931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20678931 | 10.1016/j.bmcl.2010.07.014 | Rattus norvegicus | 6 |
| 20678931 | 10.1016/j.bmcl.2010.07.014 | Rho-associated protein kinase 2 | 1 |
| 20678931 | 10.1016/j.bmcl.2010.07.014 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine