Compound Detail
CHEMBL462244
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O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL462244 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOHXFLPXBUAOJM-MGMURXEASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
480.4
MW (Da)
-0.83
ALogP
13
HBA
9
HBD
230.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Radical scavenging activity CHEMBL613712 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.74 | 4.74 | 18200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Radical scavenging activity | IC50 | = | 3500.0 | nM | 5.46 | Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... | 22377672 |
| Unchecked | IC50 | = | 18200.0 | nM | 4.74 | Inhibition of Saccharomyces cerevisiae alcohol dehydrogenase measured every 5 mi... | 22377672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22377672 | 10.1016/j.bmc.2012.02.002 | Unchecked | 3 |
| 12713413 | 10.1021/np020442j | Unchecked | 1 |
| 22377672 | 10.1016/j.bmc.2012.02.002 | Radical scavenging activity | 1 |
Data from ChEMBL 36 via Core Engine