Compound Detail
CHEMBL121122
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O=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccccc2)c1-c1ccc(F)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL121122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAEDHMXFVFOGOQ-JAXOOIEVSA-M |
| Parent Compound | CHEMBL1205607 |
| Active Moiety | CHEMBL1205607 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
466.4
MW (Da)
4.35
ALogP
5
HBA
3
HBD
95.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 7.51 | 7.51 | 31.0 | 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 | = | 31.0 | nM | 7.51 | Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR) | 8246233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8246233 | 10.1021/jm00075a020 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
Data from ChEMBL 36 via Core Engine