Compound Detail
CHEMBL1161644
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CC(C)c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL1161644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRLBNECCSXRCMS-CXYUPCIPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
5.28
ALogP
4
HBA
3
HBD
82.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 8.16 | 8.11 | 7.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 6.98 | nM | 8.16 | Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase | 15686906 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 8.7 | nM | 8.06 | Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase | 15686906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15686906 | 10.1016/j.bmcl.2004.12.042 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 2 |
Data from ChEMBL 36 via Core Engine