Compound Detail
CHEMBL1782549
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CCCc1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1782549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APNFJNIBDGYJGG-HLUKFBSCSA-M |
| Parent Compound | CHEMBL1789655 |
| Active Moiety | CHEMBL1789655 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
3.55
ALogP
6
HBA
4
HBD
124.7
PSA (Ų)
0.29
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 7.58 | 7.58 | 26.0 | 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 | = | 26.0 | nM | 7.58 | Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14... | 21183342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21183342 | 10.1016/j.bmcl.2010.11.103 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
Data from ChEMBL 36 via Core Engine