Compound Detail
CHEMBL596187
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COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3OC=C[C@@]4(O)[C@@H]3[C@](C)(O)C[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL596187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLGNDYLGJFFGQZ-INWNVKNHSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
524.5
MW (Da)
-1.19
ALogP
12
HBA
6
HBD
184.6
PSA (Ų)
0.19
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.98 | 4.6767 | 10400.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 10400.0 | nM | 4.98 | Antioxidant activity assessed as inhibition of H2O2-induced bovine serum albumin... | 19674906 |
| NON-PROTEIN TARGET | IC50 | = | 13200.0 | nM | 4.88 | Antioxidant activity assessed as inhibition of Fe3+ ion-induced 2-deoxyribose ox... | 19674906 |
| NON-PROTEIN TARGET | IC50 | = | 67300.0 | nM | 4.17 | Antioxidant activity assessed as inhibition of lipid peroxidation after 60 mins ... | 19674906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19674906 | 10.1016/j.bmc.2009.07.065 | NON-PROTEIN TARGET | 6 |
| 19674906 | 10.1016/j.bmc.2009.07.065 | Radical scavenging activity | 3 |
Data from ChEMBL 36 via Core Engine