Compound Detail
CHEMBL2368188
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CC(C)c1nc(-c2ccccc2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
Basic Information
| ChEMBL ID | CHEMBL2368188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMWVQIDFJPMMIT-DDVDASKDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
5.15
ALogP
5
HBA
1
HBD
72.3
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 8.3 | 8.3 | 5.0 | 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 | = | 3.0 | nM | 8.52 | In vitro inhibition of rat liver HMG-CoA reductase | 2296036 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 5.0 | nM | 8.3 | 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