Compound Detail
CHEMBL4207452
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COc1cc(-c2coc3cc(O)ccc3c2=O)cc(O)c1-c1c(OC)cc([C@@H]2OO[C@@H]2CO)cc1OC
Basic Information
| ChEMBL ID | CHEMBL4207452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKTLDNQHUSNRKM-KCWPFWIISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
508.5
MW (Da)
3.93
ALogP
10
HBA
3
HBD
137.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BV-2 CHEMBL614781 | IC50 | 4.71 | 4.71 | 19700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BV-2 | IC50 | = | 19700.0 | nM | 4.71 | Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... | 29482940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29482940 | 10.1016/j.bmcl.2018.02.026 | BV-2 | 2 |
Data from ChEMBL 36 via Core Engine