Compound Detail
CHEMBL2368093
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CC(C)c1nc2ccc(Cl)cc2c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL2368093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHZYHYSNANGJTA-SEJJVXMHSA-M |
| Parent Compound | CHEMBL3039777 |
| Active Moiety | CHEMBL3039777 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
457.9
MW (Da)
5.42
ALogP
4
HBA
3
HBD
90.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 7.04 | 6.3267 | 92.0 | 3 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 92.0 | nM | 7.04 | Incorporation of [14C]- acetate into sterols measured in rat spleen. | 1992149 |
| Rattus norvegicus | IC50 | = | 184.0 | nM | 6.74 | Incorporation of [14C]- acetate into sterols measured in rat testis. | 1992149 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 480.0 | nM | 6.32 | Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver. | 1992149 |
| Rattus norvegicus | IC50 | = | 6280.0 | nM | 5.2 | 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