Compound Detail
CHEMBL221879
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COc1cc(C(O)C(CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(/C=C/C=O)cc4[C@H]3CO)cc2OC)ccc1O
Basic Information
| ChEMBL ID | CHEMBL221879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYNCCRHOWNHDMT-WWZDYYMFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
582.6
MW (Da)
3.32
ALogP
11
HBA
4
HBD
153.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.82 | 4.82 | 15280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 15280.0 | nM | 4.82 | Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... | 26774654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17343407 | 10.1021/np0603931 | PC-12 | 4 |
| 17343407 | 10.1021/np0603931 | Radical scavenging activity | 1 |
| 26774654 | 10.1016/j.bmcl.2016.01.008 | ADMET | 1 |
| 26774654 | 10.1016/j.bmcl.2016.01.008 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine