Compound Detail
CHEMBL507677
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C[C@@H](CCCC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC/C=C/[C@@H](C)CCCc1ccccc1)[C@H]2O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL507677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOTNYZYRJOAANS-FHLFXAEMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
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 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3338 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene synthase | IC50 | = | 0.2 | nM | 9.7 | Inhibition of squalene synthase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1021/np960003i | Squalene synthase | 1 |
Data from ChEMBL 36 via Core Engine