Compound Detail
CHEMBL3349946
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C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C2[C@@H](OC(=O)C23CC4CC(CC(C4)C2)C3)C1
Basic Information
| ChEMBL ID | CHEMBL3349946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXVOMXGNOYNHJJ-APNTWBJLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
482.7
MW (Da)
5.37
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 8.42 | 8.42 | 3.8 | 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 | = | 3.8 | nM | 8.42 | Inhibition of solubilized, purified rat liver HMG-CoA reductase. | 3634830 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3634830 | 10.1021/jm00155a040 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 2 |
Data from ChEMBL 36 via Core Engine