Compound Detail
CHEMBL92487
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C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL92487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLVWDWDMKXWCFT-XRYBSMBUSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
7.21
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.57
EC50 1 meas. best 8.7
IC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RXR alpha/PPAR gamma CHEMBL2111394 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Retinoic acid receptor gamma CHEMBL2003 | Ki | 5.39 | 5.39 | 4028.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RXR alpha/PPAR gamma | EC50 | = | 2.0 | nM | 8.7 | Transcriptional activity against RXR:PPAR-gamma synergy was determined in vitro | 12801232 |
| Retinoic acid receptor RXR-alpha | IC50 | = | 8.0 | nM | 8.1 | Inhibitory activity against Retinoic acid receptor RXR-alpha antagonist was dete... | 12801232 |
| Retinoic acid receptor RXR-alpha | Ki | = | 27.0 | nM | 7.57 | Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitr... | 12801232 |
| Retinoic acid receptor gamma | Ki | = | 4028.0 | nM | 5.39 | Binding affinity against Retinoic acid receptor gamma was determined in vitro by... | 12801232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12801232 | 10.1021/jm020340q | Retinoic acid receptor RXR-alpha | 5 |
| 12801232 | 10.1021/jm020340q | RXR alpha/PPAR gamma | 2 |
| 12801232 | 10.1021/jm020340q | Retinoic acid receptor gamma | 1 |
| 12801232 | 10.1021/jm020340q | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine