Compound Detail
CHEMBL442574
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Basic Information
| ChEMBL ID | CHEMBL442574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPURQRDIBOFOLY-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
2.96
ALogP
4
HBA
3
HBD
104.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.52 | 6.82 | 30.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.77 | 4.77 | 16850.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of ROCK2 | 18990570 |
| Rho-associated protein kinase 2 | IC50 | = | 751.0 | nM | 6.12 | Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based... | 18990570 |
| Unchecked | IC50 | = | 16850.0 | nM | 4.77 | Inhibition of PKA | 18990570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18990570 | 10.1016/j.bmcl.2008.10.080 | Rho-associated protein kinase 2 | 2 |
| 18990570 | 10.1016/j.bmcl.2008.10.080 | Liver microsomes | 1 |
| 18990570 | 10.1016/j.bmcl.2008.10.080 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine