Compound Detail
CHEMBL2368194
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COc1ccc(-c2cc(-c3ccccc3)nc(C(C)C)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)cc1
Basic Information
| ChEMBL ID | CHEMBL2368194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHFOAKIAPXDZKW-DOZDWOLESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
5.63
ALogP
5
HBA
1
HBD
68.7
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 6.82 | 6.82 | 150.0 | 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 | = | 13.0 | nM | 7.89 | In vitro inhibition of rat liver HMG-CoA reductase | 2296036 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 150.0 | nM | 6.82 | Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, dete... | 2296036 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2296036 | 10.1021/jm00163a010 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 3 |
Data from ChEMBL 36 via Core Engine