Compound Detail
CHEMBL4440490
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COc1cc([C@@H]2Oc3cc(OC)c4c(c3[C@H]2CO)CCc2cc(O)ccc2-4)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL4440490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPTSIGLOHGXNBE-DWXRJYCRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
4.10
ALogP
7
HBA
3
HBD
97.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BV-2 CHEMBL614781 | IC50 | 4.73 | 4.73 | 18500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BV-2 | IC50 | = | 18500.0 | nM | 4.73 | Antineuroinflammatory activity against mouse BV2 cells assessed as inhibition of... | 31415170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31415170 | 10.1021/acs.jnatprod.9b00291 | BV-2 | 1 |
Data from ChEMBL 36 via Core Engine