Compound Detail
CHEMBL161829
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Cc1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)n1-c1ccccc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL161829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCWRHAXLVQNJSW-HLUKFBSCSA-M |
| Parent Compound | CHEMBL1205883 |
| Active Moiety | CHEMBL1205883 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
4.42
ALogP
4
HBA
3
HBD
82.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 9.24 | 9.24 | 0.6 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 7.16 | 7.16 | 70.0 | 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 | = | 0.57 | nM | 9.24 | Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a... | 2153213 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 70.0 | nM | 7.16 | In vitro inhibition of HMG-CoA reductase of rat liver | 2153213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2153213 | 10.1021/jm00163a011 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 4 |
Data from ChEMBL 36 via Core Engine