Compound Detail
CHEMBL3289633
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CSc1ccc(/C=C/C(=O)O[C@H]2CC3C(=C2C)[C@H]2OC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)O)cc1
Basic Information
| ChEMBL ID | CHEMBL3289633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEJAAVMRDDPJPJ-RDXOAVPASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
4.39
ALogP
6
HBA
1
HBD
72.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.57 | 4.57 | 27200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 27200.0 | nM | 4.57 | Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... | 24974350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24974350 | 10.1016/j.ejmech.2014.06.043 | RAW264.7 | 4 |
Data from ChEMBL 36 via Core Engine