Compound Detail
CHEMBL333443
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CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
Basic Information
| ChEMBL ID | CHEMBL333443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCZOHLXUXFIOCF-YIHZSZSYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
404.6
MW (Da)
4.20
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 8.66 | 8.205 | 2.2 | 2 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 7.75 | 7.75 | 18.0 | 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 | = | 2.2 | nM | 8.66 | Inhibition of solubilized, purified rat liver HMG-CoA reductase. | 3634830 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 18.0 | nM | 7.75 | The compound was tested in vitro for inhibitory activity against HMG-CoA reducta... | 1433193 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 18.0 | nM | 7.75 | In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA r... | 1875346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1875346 | 10.1021/jm00112a027 | Canis familiaris | 3 |
| 3634830 | 10.1021/jm00155a040 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 2 |
| 1433193 | 10.1021/jm00099a009 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 2 |
| 1433193 | 10.1021/jm00099a009 | Rattus norvegicus | 1 |
| 1433193 | 10.1021/jm00099a009 | Canis familiaris | 1 |
| 1875346 | 10.1021/jm00112a027 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 1875346 | 10.1021/jm00112a027 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine