Compound Detail
CHEMBL464100
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C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(O)cc3)[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL464100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZVBQYSONKTXFG-XYYTZZQVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
658.6
MW (Da)
1.15
ALogP
14
HBA
7
HBD
239.0
PSA (Ų)
0.11
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Radical scavenging activity CHEMBL613712 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.61 | 4.61 | 24300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Radical scavenging activity | IC50 | = | 15200.0 | nM | 4.82 | Antioxidant activity assessed as DPPH free radical scavenging activity | 15620243 |
| NON-PROTEIN TARGET | IC50 | = | 24300.0 | nM | 4.61 | Antioxidant activity assessed as superoxide radical scavenging activity by NBT m... | 15620243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15620243 | 10.1021/np040117r | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 15620243 | 10.1021/np040117r | NON-PROTEIN TARGET | 1 |
| 15620243 | 10.1021/np040117r | Radical scavenging activity | 1 |
Data from ChEMBL 36 via Core Engine