Compound Detail
CHEMBL317142
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CC(C)c1c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(c2ccc(F)cc2)c2ccc(F)cc2)cc2ccccc12.[Na+]
Basic Information
| ChEMBL ID | CHEMBL317142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XACMVNVZYXZPQD-FJGRWCOESA-M |
| Parent Compound | CHEMBL1206848 |
| Active Moiety | CHEMBL1206848 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
6.39
ALogP
4
HBA
3
HBD
87.0
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 5.46 | 5.46 | 3500.0 | 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 | = | 380.0 | nM | 6.42 | In vitro inhibition of HMG-CoA reductase in solubilized rat liver. | 1656041 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G... | 1656041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1656041 | 10.1021/jm00114a004 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 4 |
Data from ChEMBL 36 via Core Engine