Compound Detail
CHEMBL337391
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C=C(CCC12OC(C(=O)OC)C(O)(C(=O)O)C(C(=O)O)(O1)[C@@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)C(OC(C)=O)[C@H](C)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL337391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRLUHPJSBQSQET-IGKLTUDRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
704.8
MW (Da)
2.97
ALogP
12
HBA
4
HBD
212.4
PSA (Ų)
0.08
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene monooxygenase CHEMBL4241 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene monooxygenase | IC50 | = | 1.8 | nM | 8.74 | Tested in vitro in rat liver squalene synthase assay (RLSS) | 8308869 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8308869 | 10.1021/jm00029a015 | Squalene monooxygenase | 1 |
| 8308869 | 10.1021/jm00029a015 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine