Compound Detail
CHEMBL1083800
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Basic Information
| ChEMBL ID | CHEMBL1083800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKQJYEKVFJCZMM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
368.8
MW (Da)
2.52
ALogP
4
HBA
3
HBD
86.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Aorta CHEMBL613606 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.9667 | 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 | = | 14.0 | nM | 7.85 | Inhibition of ROCK2 by luciferase based ATP detection assay | 20471253 |
| Aorta | IC50 | = | 210.0 | nM | 6.68 | Vasorelaxant activity in rat aortic ring assessed as inhibition of phenylephrine... | 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 |
Data from ChEMBL 36 via Core Engine