Compound Detail
CHEMBL3314594
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CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc(CC=C(C)C)c1O
Basic Information
| ChEMBL ID | CHEMBL3314594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IORSRBKNYXPSDO-NDEPHWFRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
7.33
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.55 | 4.55 | 28100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 28100.0 | nM | 4.55 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 25592708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28236591 | 10.1016/j.bmcl.2017.01.078 | Solute carrier family 2, facilitated glucose transporter member 4 | 3 |
| 25592708 | 10.1016/j.bmcl.2014.12.012 | RAW264.7 | 2 |
| 24959987 | 10.1021/np5002016 | Retinoic acid receptor RXR-alpha | 1 |
Data from ChEMBL 36 via Core Engine