Compound Detail
CHEMBL2367471
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CC(C)c1nn(-c2nc3ccccc3s2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL2367471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBDPLSIGKZIIKF-NRFPMOEYSA-M |
| Parent Compound | CHEMBL3040273 |
| Active Moiety | CHEMBL3040273 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
5.01
ALogP
7
HBA
3
HBD
108.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 7.23 | 7.23 | 59.0 | 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 | = | 59.0 | nM | 7.23 | Tested in vitro for the inhibition of HMG-CoA reductase from partially purified ... | 1597859 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1597859 | 10.1021/jm00089a022 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 2 |
| 1597859 | 10.1021/jm00089a022 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine