Compound Detail
CHEMBL2367472
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CC(C)c1nn(-c2cnccn2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL2367472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVZACJNNVHKXCP-LFXPJKTASA-M |
| Parent Compound | CHEMBL3039788 |
| Active Moiety | CHEMBL3039788 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
3.19
ALogP
7
HBA
3
HBD
121.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 8.15 | 7.665 | 7.0 | 2 |
| Rattus norvegicus CHEMBL376 | IC50 | 8.0 | 7.63 | 10.0 | 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 | = | 6.6 | nM | 8.18 | Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver. | 1992149 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 7.0 | nM | 8.15 | Tested in vitro for the inhibition of HMG-CoA reductase from partially purified ... | 1597859 |
| Rattus norvegicus | IC50 | = | 10.0 | nM | 8.0 | Incorporation of [14C]- acetate into sterols measured in rat liver. | 1992149 |
| Rattus norvegicus | IC50 | = | 20.0 | nM | 7.7 | Incorporation of [14C]- acetate into sterols measured in rat spleen. | 1992149 |
| Rattus norvegicus | IC50 | = | 64.0 | nM | 7.19 | Incorporation of [14C]- acetate into sterols measured in rat testis. | 1992149 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 66.0 | nM | 7.18 | Tested in vitro for the inhibition of HMG-CoA reductase from partially purified ... | 1597859 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1992149 | 10.1021/jm00105a071 | Rattus norvegicus | 3 |
| 1597859 | 10.1021/jm00089a022 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 3 |
| 1992149 | 10.1021/jm00105a071 | NON-PROTEIN TARGET | 2 |
| 1597859 | 10.1021/jm00089a022 | No relevant target | 2 |
| 1992149 | 10.1021/jm00105a071 | No relevant target | 1 |
| 1992149 | 10.1021/jm00105a071 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 1597859 | 10.1021/jm00089a022 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine