Compound Detail
CHEMBL4762094
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COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(CC(=O)c5ccccc5)nn4)cc3O2)cc1O
Basic Information
| ChEMBL ID | CHEMBL4762094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIBMDGWDYVVBSR-VWLOTQADSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
3.87
ALogP
10
HBA
2
HBD
133.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.77 | 4.77 | 16890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 16890.0 | nM | 4.77 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 33493826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33493826 | 10.1016/j.ejmech.2021.113162 | RAW264.7 | 6 |
Data from ChEMBL 36 via Core Engine