Compound Detail
CHEMBL249368
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COc1cc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL249368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNAJCIKMRLEKAA-YADHBBJMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
573.6
MW (Da)
3.39
ALogP
9
HBA
3
HBD
143.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.15 | 8.15 | 7.1 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7.1 | nM | 8.15 | Inhibition of cholesterol synthesis in rat hepatocytes | 17764936 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 43.0 | nM | 7.37 | Inhibition of HMG-CoA reductase in rat liver microsomes | 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 |
Data from ChEMBL 36 via Core Engine