Compound Detail
CHEMBL11891
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O=C([O-])C[C@H](O)C[C@H](O)/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL11891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOWVCRARDPNOED-OSWQSNKQSA-M |
| Parent Compound | CHEMBL1204678 |
| Active Moiety | CHEMBL1204678 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
442.4
MW (Da)
2.51
ALogP
7
HBA
3
HBD
121.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL2764 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 5.76 | 5.76 | 1720.0 | 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 | = | 20.0 | nM | 7.7 | Compound was evaluated for inhibitory activity against HMG-CoA reductase from ra... | - |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 120.0 | nM | 6.92 | In vitro inhibitory activity against isolated enzyme HMG-CoA reductase | - |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 1720.0 | nM | 5.76 | Compound was evaluated for inhibitory activity against HMG-CoA reductase in HepG... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80623-X | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 3 |
| - | 10.1016/S0960-894X(00)80623-X | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine