Compound Detail
CHEMBL445123
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COC(=O)C[C@H](O)C[C@H](O)/C=C/n1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c(Br)c1C(C)C
Basic Information
| ChEMBL ID | CHEMBL445123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUTCAPXLKRYEPR-ITWZMISCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
548.4
MW (Da)
6.13
ALogP
5
HBA
2
HBD
71.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 9.52 | 9.52 | 0.3 | 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 | = | 0.3 | nM | 9.52 | Inhibition of rat liver microsomal HMG-CoA reductase | 8246234 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8246234 | 10.1021/jm00075a021 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
Data from ChEMBL 36 via Core Engine