Compound Detail
CHEMBL333307
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O=C([O-])C[C@H](O)C[C@H](O)/C=C/n1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL333307 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBUCHBDVDKYTED-VBQXHBBFSA-M |
| Parent Compound | CHEMBL1161639 |
| Active Moiety | CHEMBL1161639 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
482.4
MW (Da)
4.57
ALogP
5
HBA
3
HBD
95.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 7.8 | 7.8 | 15.8 | 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 | = | 13.0 | nM | 7.89 | Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR) | 8246233 |
| HepG2 | IC50 | = | 15.8 | nM | 7.8 | Tested for ability to inhibit the incorporation of [14C]- acetate in to choleste... | 8246233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8246233 | 10.1021/jm00075a020 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 8246233 | 10.1021/jm00075a020 | HepG2 | 1 |
| 8246233 | 10.1021/jm00075a020 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine