Compound Detail
CHEMBL94994
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
CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1COP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL94994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQFRYXKQJULRIO-FAVHNTAZSA-L |
| Parent Compound | CHEMBL1205420 |
| Active Moiety | CHEMBL1205420 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
5.22
ALogP
5
HBA
3
HBD
117.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 7.9 | 7.9 | 12.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 12.7 | nM | 7.9 | The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase... | 1895299 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1895299 | 10.1021/jm00113a019 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
Data from ChEMBL 36 via Core Engine