Compound Detail
CHEMBL131201
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(/C=C/CCC(=O)O[C@@H]1[C@@H](O)C2(CCCCC(C)Cc3ccccc3)OC(C(=O)O)C(O)(C(=O)O)C1(C(=O)O)O2)CCCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL131201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOTNYZYRJOAANS-OIAIRNFISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
696.8
MW (Da)
4.54
ALogP
9
HBA
5
HBD
197.1
PSA (Ų)
0.08
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3815 | IC50 | 9.85 | 9.85 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene synthase | IC50 | = | 0.14 | nM | 9.85 | Tested for inhibition against squalene synthase enzyme in rat liver | 7966163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7966163 | 10.1021/jm00049a022 | Squalene synthase | 2 |
| 7966163 | 10.1021/jm00049a022 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine