Compound Detail
CHEMBL107554
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CCCCOc1c(/C(C)=C\C=C\C(=C\C(=O)O)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL107554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQLBHCZTEOUMEY-FETGSKBQSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
7.99
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.44
Ki 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RXR alpha/PPAR gamma CHEMBL2111394 | EC50 | 6.44 | 6.44 | 359.4 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 6.09 | 6.09 | 805.8 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Ki | 5.28 | 5.28 | 5208.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RXR alpha/PPAR gamma | EC50 | = | 359.4 | nM | 6.44 | Synergistic activation of BRL-49653 mediated PPAR gamma and retinoid X receptor ... | 12951091 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 805.8 | nM | 6.09 | Antagonist activity against Retinoic acid receptor RXR-alpha expressed in CV-1 c... | 12951091 |
| Retinoic acid receptor RXR-alpha | Ki | = | 5208.0 | nM | 5.28 | Inhibition of 3[H]9-cis-retinoic acid binding to Retinoic acid receptor RXR-alph... | 12951091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12951091 | 10.1016/s0960-894x(03)00703-0 | Retinoic acid receptor RXR-alpha | 4 |
| 12951091 | 10.1016/s0960-894x(03)00703-0 | RXR alpha/PPAR gamma | 2 |
| 12951091 | 10.1016/s0960-894x(03)00703-0 | Retinoic acid receptor gamma | 1 |
| 12951091 | 10.1016/s0960-894x(03)00703-0 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine