Compound Detail
CHEMBL3289622
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CC1=C2C(C[C@@H]1OC(=O)c1ccc(C(C)(C)C)cc1)[C@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@H]21
Basic Information
| ChEMBL ID | CHEMBL3289622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSQLOSPQKAXRCC-JPJOGYEPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
426.6
MW (Da)
4.57
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.83 | 4.685 | 14800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 14800.0 | nM | 4.83 | Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... | 24974350 |
| RAW264.7 | IC50 | = | 29070.0 | nM | 4.54 | Cytotoxicity against mouse RAW264.7 cells assessed as reduction in cell survival... | 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