Compound Detail
CHEMBL54045
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CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O)CC(=O)O)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL54045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXAJNDWFQLRHQS-DYFCVHNVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
3.68
ALogP
5
HBA
2
HBD
100.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 7.5 | 7.5 | 32.0 | 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 | = | 32.0 | nM | 7.5 | Inhibition of HMG-CoA reductase in rat liver microsomes | 3656359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3656359 | 10.1021/jm00393a030 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
Data from ChEMBL 36 via Core Engine