Compound Detail
CHEMBL323373
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CC(C)(C)n1nnc(C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c2ccc(F)cc2)c2ccc(F)cc2)n1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL323373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXCGCHPSHRZDNF-VRHXWEEISA-M |
| Parent Compound | CHEMBL1206902 |
| Active Moiety | CHEMBL1206902 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
3.81
ALogP
7
HBA
3
HBD
121.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 7.72 | 6.575 | 19.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 19.0 | nM | 7.72 | In vitro inhibitory activity was measured against rat liver HMG-CoA reductase | 2231596 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 3700.0 | nM | 5.43 | In vitro inhibitory activity was measured against rat liver HMG-CoA reductase | 2231596 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2231596 | 10.1021/jm00173a013 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 4 |
Data from ChEMBL 36 via Core Engine