Compound Detail
CHEMBL3403681
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C[C@@](O)(CC(=O)O)CC(=O)OC[C@H]1O[C@@H](Oc2cnc3ccc(=O)n4c5ccccc5c2c34)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3403681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEQPGBPPUCRECO-HFWDXPBASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
542.5
MW (Da)
-0.22
ALogP
12
HBA
5
HBD
197.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.07 | 4.07 | 85000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 85000.0 | nM | 4.07 | Antiinflammatory activity in mouse RAW264.7 cells assessed as decrease in LPS-in... | 25666824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25666824 | 10.1016/j.bmcl.2015.01.034 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine