Compound Detail
CHEMBL3349882
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Cc1ccc(-c2ccc(C(C)C)c(OC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL3349882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKOGUYYBVXLLBF-RFPXDPOKSA-M |
| Parent Compound | CHEMBL3558524 |
| Active Moiety | CHEMBL3558524 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
5.56
ALogP
4
HBA
3
HBD
87.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 6.43 | 5.98 | 375.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 100.0 | nM | 7.0 | Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver. | 1992149 |
| Rattus norvegicus | IC50 | = | 375.0 | nM | 6.43 | Incorporation of [14C]- acetate into sterols measured in rat spleen. | 1992149 |
| Rattus norvegicus | IC50 | = | 511.0 | nM | 6.29 | Incorporation of [14C]- acetate into sterols measured in rat testis. | 1992149 |
| Rattus norvegicus | IC50 | = | 6037.0 | nM | 5.22 | Incorporation of [14C]- acetate into sterols measured in rat liver. | 1992149 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1992149 | 10.1021/jm00105a071 | Rattus norvegicus | 3 |
| 1992149 | 10.1021/jm00105a071 | NON-PROTEIN TARGET | 2 |
| 1992149 | 10.1021/jm00105a071 | No relevant target | 1 |
| 1992149 | 10.1021/jm00105a071 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
Data from ChEMBL 36 via Core Engine