Compound Detail
CHEMBL474425
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Basic Information
| ChEMBL ID | CHEMBL474425 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNAXPHDUUNPFLH-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
3.21
ALogP
5
HBA
2
HBD
79.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.52 | 8.37 | 3.0 | 2 |
| Serine/threonine-protein kinase MRCK alpha CHEMBL4516 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.85 | 5.85 | 1416.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 67.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 170.0 | nM | Rattus norvegicus |
| F | 33.0 | % | Rattus norvegicus |
| T1/2 | 1.15 | hr | Homo sapiens |
| T1/2 | 0.9 | 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 | = | 3.0 | nM | 8.52 | Inhibition of ROCK2 | 18990570 |
| Rho-associated protein kinase 2 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based... | 18990570 |
| Serine/threonine-protein kinase MRCK alpha | IC50 | = | 210.0 | nM | 6.68 | Inhibition of MRCKalpha | 18990570 |
| Unchecked | IC50 | = | 1416.0 | nM | 5.85 | Inhibition of PKA | 18990570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18990570 | 10.1016/j.bmcl.2008.10.080 | Rattus norvegicus | 5 |
| 18990570 | 10.1016/j.bmcl.2008.10.080 | Unchecked | 3 |
| 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 | RAC-alpha serine/threonine-protein kinase | 1 |
| 18990570 | 10.1016/j.bmcl.2008.10.080 | Serine/threonine-protein kinase MRCK alpha | 1 |
| 18990570 | 10.1016/j.bmcl.2008.10.080 | Mitogen-activated protein kinase 10 | 1 |
Data from ChEMBL 36 via Core Engine