Compound Detail
CHEMBL1272141
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CCOC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1272141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEPOTAUCBSWOPK-KHYDEXNFSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
490.4
MW (Da)
0.33
ALogP
12
HBA
6
HBD
196.3
PSA (Ų)
0.21
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9c2 CHEMBL614576 | EC50 | 5.2 | 5.2 | 6340.0 | 1 |
| Radical scavenging activity CHEMBL613712 | EC50 | 4.88 | 4.88 | 13150.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.06 | 4.06 | 87840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9c2 | EC50 | = | 6340.0 | nM | 5.2 | Cytoprotective activity against doxorubicin-induced cytotoxicity in rat H9c2 cel... | 20932762 |
| Radical scavenging activity | EC50 | = | 13150.0 | nM | 4.88 | Antioxidant activity of the compound assessed as DPPH radical scavenging activit... | 20932762 |
| NON-PROTEIN TARGET | EC50 | = | 87840.0 | nM | 4.06 | Antioxidant activity assessed as ABTS radical scavenging activity | 20932762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20932762 | 10.1016/j.bmcl.2010.09.086 | NON-PROTEIN TARGET | 2 |
| 20932762 | 10.1016/j.bmcl.2010.09.086 | Radical scavenging activity | 1 |
| 20932762 | 10.1016/j.bmcl.2010.09.086 | H9c2 | 1 |
Data from ChEMBL 36 via Core Engine