Compound Detail
CHEMBL339362
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C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)NCC13CC4CC(CC(C4)C1)C3)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL339362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBJMICIOXKBBHE-ISAPXCMXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
729.8
MW (Da)
2.65
ALogP
11
HBA
6
HBD
235.4
PSA (Ų)
0.12
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3815 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene synthase | IC50 | = | 0.8 | nM | 9.1 | Tested for inhibition against squalene synthase enzyme in rat liver | 7966163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7966163 | 10.1021/jm00049a022 | Squalene synthase | 3 |
| 7966163 | 10.1021/jm00049a022 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine