Compound Detail
CHEMBL500492
CROCETIN MONOGENTIBIOSYL ESTER Enter ChEMBL ID:
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CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL500492 |
| Name | CROCETIN MONOGENTIBIOSYL ESTER |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VULLCGFNYWDRHL-CCHFYQIXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
652.7
MW (Da)
-0.31
ALogP
13
HBA
8
HBD
232.9
PSA (Ų)
0.07
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.55 | 4.55 | 28200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 28200.0 | nM | 4.55 | Inhibition of cyclooxygenase in Wistar rat peritoneal leukocytes | 10514305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10514305 | 10.1021/np990092+ | Unchecked | 2 |
| 10514305 | 10.1021/np990092+ | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine