Compound Detail
CHEMBL391080
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CC(C)c1ccc(Sc2ccc3c(Sc4ccc(C(C)C)cc4)c(/C=C/[C@@H]4C[C@@H](O)CC(=O)O4)cnc3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL391080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQLCBRLXFIHJBW-QTKLUSHHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
569.8
MW (Da)
8.86
ALogP
6
HBA
1
HBD
59.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 4.8 | 4.8 | 15750.0 | 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 | = | 15750.0 | nM | 4.8 | Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins | 17851082 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17851082 | 10.1016/j.bmc.2007.08.044 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
Data from ChEMBL 36 via Core Engine