Compound Detail
CHEMBL3403684
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COc1cc(/C=C/C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3403684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEMIRSXOYFWPFD-BJGSYIFTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
356.3
MW (Da)
-1.03
ALogP
8
HBA
5
HBD
145.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.14 | 4.14 | 71600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 71600.0 | nM | 4.14 | Antiinflammatory activity in mouse RAW264.7 cells assessed as decrease in LPS-in... | 25666824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33065438 | 10.1016/j.bmc.2020.115732 | Unchecked | 3 |
| 25666824 | 10.1016/j.bmcl.2015.01.034 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine