Compound Detail
CHEMBL4753481
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COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(Cc5cccc(C#N)c5)nn4)cc3O2)cc1O
Basic Information
| ChEMBL ID | CHEMBL4753481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTSJBYFSSCGTQE-VWLOTQADSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
3.90
ALogP
10
HBA
2
HBD
139.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.75 | 4.75 | 17990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 17990.0 | nM | 4.75 | 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