Compound Detail
CHEMBL505374
ZARAGOZIC ACID C Enter ChEMBL ID:
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CC(=O)O[C@H](CCC[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)[C@H](C)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL505374 |
| Name | ZARAGOZIC ACID C |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQMNJFMTGHRJHM-ZFSXNWTMSA-N |
3
Targets
4
Activities
2
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 3 meas. best 9.52
Ki 1 meas. best 10.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3815 | Ki | 10.35 | 10.35 | 0.0 | 1 |
| Squalene synthase CHEMBL3338 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Squalene synthase CHEMBL3815 | IC50 | 9.4 | 9.4 | 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 | Ki | = | 0.045 | nM | 10.35 | Inhibition of rat squalene synthase | - |
| Squalene synthase | IC50 | = | 0.3 | nM | 9.52 | Inhibition of squalene synthase | - |
| Squalene synthase | IC50 | = | 0.4 | nM | 9.4 | Inhibition of rat liver squalene synthase by liqiud scintillation counting | 8289063 |
| Unchecked | IC50 | = | 150.0 | nM | 6.82 | Inhibition of bovine Ras FPTase | 8289063 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1021/np960003i | Squalene synthase | 2 |
| 8289063 | 10.1021/np50101a009 | Unchecked | 1 |
| 8289063 | 10.1021/np50101a009 | Squalene synthase | 1 |
Data from ChEMBL 36 via Core Engine