Compound Detail
CHEMBL2346982
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COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CC=C(C)C)c2c1C(=O)C[C@@H](c1ccc(O)cc1)O2
Basic Information
| ChEMBL ID | CHEMBL2346982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQQOTMXKVRXWCA-TUDWDFSASA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
1.79
ALogP
10
HBA
5
HBD
155.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Radical scavenging activity CHEMBL613712 | IC50 | 5.21 | 5.21 | 6130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Radical scavenging activity | IC50 | = | 6130.0 | nM | 5.21 | Antioxidant activity assessed as DPPH radical scavenging activity by by UV-vis s... | 23466227 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23466227 | 10.1016/j.bmcl.2013.02.031 | HT-29 | 1 |
| 23466227 | 10.1016/j.bmcl.2013.02.031 | PC-3 | 1 |
| 23466227 | 10.1016/j.bmcl.2013.02.031 | MCF7 | 1 |
| 23466227 | 10.1016/j.bmcl.2013.02.031 | Radical scavenging activity | 1 |
Data from ChEMBL 36 via Core Engine