Compound Detail
CHEMBL3393208
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C/C=C/C(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3393208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOJACUOJJLTUHB-KORCRSKNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
1.33
ALogP
11
HBA
3
HBD
142.4
PSA (Ų)
0.39
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 33000.0 | nM | 4.48 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 25592708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25592708 | 10.1016/j.bmcl.2014.12.012 | RAW264.7 | 2 |
Data from ChEMBL 36 via Core Engine