Compound Detail
CHEMBL3951152
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CC(C)c1nc2ccccc2c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL3951152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWEHUXJJTRFUKM-MCBHFWOFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
4.76
ALogP
4
HBA
3
HBD
90.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 7.72 | 7.72 | 19.0 | 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 | = | 19.0 | nM | 7.72 | Inhibition of HMG-CoA reductase in rat liver microsomes assessed as reduction in... | 27299736 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27299736 | 10.1021/acs.jmedchem.6b00472 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
Data from ChEMBL 36 via Core Engine