Compound Detail
CHEMBL1084892
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Basic Information
| ChEMBL ID | CHEMBL1084892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAGGCAPQVJYEGE-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
341.8
MW (Da)
3.08
ALogP
3
HBA
3
HBD
74.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.92 | 7.92 | 12.0 | 2 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Serine/threonine-protein kinase N2 CHEMBL3032 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Aorta CHEMBL613606 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Cell division control protein 42 homolog CHEMBL6088 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.25 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of ROCK2 | 20462760 |
| Rho-associated protein kinase 2 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of ROCK2 by luciferase based ATP detection assay | 20471253 |
| Rho-associated protein kinase 1 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of ROCK1 | 20462760 |
| Serine/threonine-protein kinase N2 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of Prkcl2 | 20462760 |
| Aorta | IC50 | = | 170.0 | nM | 6.77 | Vasorelaxant activity in rat aortic ring assessed as inhibition of phenylephrine... | 20471253 |
| Cell division control protein 42 homolog | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of CDc42 | 20462760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20462760 | 10.1016/j.bmcl.2010.04.070 | Rho-associated protein kinase 2 | 1 |
| 20462760 | 10.1016/j.bmcl.2010.04.070 | Rho-associated protein kinase 1 | 1 |
| 20462760 | 10.1016/j.bmcl.2010.04.070 | Protein kinase C epsilon type | 1 |
| 20462760 | 10.1016/j.bmcl.2010.04.070 | Myotonin-protein kinase | 1 |
| 20462760 | 10.1016/j.bmcl.2010.04.070 | Cell division control protein 42 homolog | 1 |
| 20462760 | 10.1016/j.bmcl.2010.04.070 | Serine/threonine-protein kinase N2 | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine