Compound Detail
CHEMBL100694
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Cc1cc(C)c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(c2ccc(F)cc2)c2cccc(C(F)(F)F)c2)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL100694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZMVEOHCXSXXIK-GXEQRCSZSA-M |
| Parent Compound | CHEMBL1205462 |
| Active Moiety | CHEMBL1205462 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
5.61
ALogP
4
HBA
3
HBD
87.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 7.05 | 7.05 | 90.0 | 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 | = | 90.0 | nM | 7.05 | In vitro inhibition of HMG-CoA reductase in solubilized rat liver. | 1656041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1656041 | 10.1021/jm00114a004 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 2 |
Data from ChEMBL 36 via Core Engine