Compound Detail
CHEMBL3905680
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COc1cc(O)cc2c1-c1cc(-c3c(O)cc(OC)c4c3ccc3cc(O)ccc34)c(O)cc1CC2
Basic Information
| ChEMBL ID | CHEMBL3905680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILWNTPWAVWLUTO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
6.27
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.92 | 5.65 | 1200.0 | 2 |
| BV-2 CHEMBL614781 | IC50 | 4.66 | 4.66 | 22100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1200.0 | nM | 5.92 | Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP/CB... | 27525452 |
| NON-PROTEIN TARGET | IC50 | = | 4200.0 | nM | 5.38 | Antiinflammatory activity in human neutrophils assessed as inhibition of FMLP/cy... | 27525452 |
| BV-2 | IC50 | = | 22100.0 | nM | 4.66 | Antineuroinflammatory activity against mouse BV2 cells assessed as inhibition of... | 31415170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27525452 | 10.1021/acs.jnatprod.6b00118 | NON-PROTEIN TARGET | 2 |
| 31415170 | 10.1021/acs.jnatprod.9b00291 | BV-2 | 1 |
Data from ChEMBL 36 via Core Engine