Compound Detail
CHEMBL335691
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CC(=O)OC(CCCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CC/C=C/C(C)CCCc1ccccc1)[C@H]2O)C(C)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL335691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQMNJFMTGHRJHM-RZQDBNOPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
754.8
MW (Da)
4.08
ALogP
11
HBA
5
HBD
223.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3815 | IC50 | 9.43 | 9.43 | 0.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene synthase | IC50 | = | 0.37 | nM | 9.43 | Tested for inhibition against squalene synthase enzyme in rat liver | 7966163 |
| Unchecked | IC50 | = | 150.0 | nM | 6.82 | Inhibition of bovine brain FTase using 3H-farnesyl diphosphate as substrate incu... | 27240468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7966163 | 10.1021/jm00049a022 | Squalene synthase | 2 |
| 7966163 | 10.1021/jm00049a022 | Mus musculus | 1 |
| 27240468 | 10.1016/j.bmc.2016.05.024 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine