Compound Detail
CHEMBL452073
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cccc(/C=C/COC(=O)C2=C(C(OC)OC)NC(C)=C(C(=O)O)C2c2cccc(Cl)c2)c1
Basic Information
| ChEMBL ID | CHEMBL452073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGKQKQRZZFNIKN-VQHVLOKHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.0
MW (Da)
4.52
ALogP
7
HBA
2
HBD
103.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Voltage-gated L-type calcium channel CHEMBL2095177 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of voltage-dependent N-type calcium channel in human IMR32 cells asse... | 18684623 |
| Voltage-gated L-type calcium channel | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of voltage-dependent L-type calcium channel in rat thoracic aorta rin... | 18684623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18684623 | 10.1016/j.bmcl.2008.07.096 | Unchecked | 1 |
| 18684623 | 10.1016/j.bmcl.2008.07.096 | Voltage-gated L-type calcium channel | 1 |
Data from ChEMBL 36 via Core Engine