Compound Detail
CHEMBL1094045
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COc1cc(CCCc2c(OC)cc(O)c(OC)c2OC)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1094045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISROVTKXFHMBAY-YPHVFAKOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
510.5
MW (Da)
0.78
ALogP
11
HBA
5
HBD
156.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.52 | 4.52 | 30200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 30200.0 | nM | 4.52 | Antiinflammatory activity against mouse RAW264.7 cells assessed as Inhibition of... | 20121165 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20121165 | 10.1021/np9004294 | RAW264.7 | 2 |
| 20121165 | 10.1021/np9004294 | Radical scavenging activity | 1 |
Data from ChEMBL 36 via Core Engine