Compound Detail
CHEMBL249770
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COc1cccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL249770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGHHUYDMLMMLKD-YADHBBJMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
3.38
ALogP
8
HBA
3
HBD
134.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.02 | 5.02 | 9460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.6 | nM | 8.8 | Inhibition of cholesterol synthesis in rat hepatocytes | 17764936 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 21.0 | nM | 7.68 | Inhibition of HMG-CoA reductase in rat liver microsomes | 17764936 |
| L6 | IC50 | = | 9460.0 | nM | 5.02 | Inhibition of cholesterol synthesis in L6 myocytes | 17764936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17764936 | 10.1016/j.bmcl.2007.08.004 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 17764936 | 10.1016/j.bmcl.2007.08.004 | Unchecked | 1 |
| 17764936 | 10.1016/j.bmcl.2007.08.004 | L6 | 1 |
| 17764936 | 10.1016/j.bmcl.2007.08.004 | Hamster | 1 |
Data from ChEMBL 36 via Core Engine