Compound Detail
CHEMBL1082821
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Basic Information
| ChEMBL ID | CHEMBL1082821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBFAFSAUQFDEOK-JKSUJKDBSA-N |
6
Targets
6
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
402.3
MW (Da)
3.78
ALogP
3
HBA
3
HBD
74.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Serine/threonine-protein kinase N2 CHEMBL3032 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Aorta CHEMBL613606 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| cGMP-dependent protein kinase 2 CHEMBL2896 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Cell division control protein 42 homolog CHEMBL6088 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Protein kinase C epsilon type CHEMBL3582 | IC50 | 6.0 | 6.0 | 1000.0 | 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 | = | 4.0 | nM | 8.4 | Inhibition of ROCK2 by luciferase based ATP detection assay | 20471253 |
| Serine/threonine-protein kinase N2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of PRKCL2 | 20471253 |
| Aorta | IC50 | = | 23.0 | nM | 7.64 | Vasorelaxant activity in rat aortic ring assessed as inhibition of phenylephrine... | 20471253 |
| cGMP-dependent protein kinase 2 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of PRKG2 | 20471253 |
| Cell division control protein 42 homolog | IC50 | = | 54.0 | nM | 7.27 | Inhibition of CDC42 | 20471253 |
| Protein kinase C epsilon type | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of PRKCE | 20471253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20471253 | 10.1016/j.bmcl.2010.04.069 | Rho-associated protein kinase 2 | 1 |
| 20471253 | 10.1016/j.bmcl.2010.04.069 | Aorta | 1 |
| 20471253 | 10.1016/j.bmcl.2010.04.069 | Liver microsomes | 1 |
| 20471253 | 10.1016/j.bmcl.2010.04.069 | cGMP-dependent protein kinase 2 | 1 |
| 20471253 | 10.1016/j.bmcl.2010.04.069 | Serine/threonine-protein kinase N2 | 1 |
| 20471253 | 10.1016/j.bmcl.2010.04.069 | Protein kinase C epsilon type | 1 |
| 20471253 | 10.1016/j.bmcl.2010.04.069 | Cell division control protein 42 homolog | 1 |
Data from ChEMBL 36 via Core Engine