Compound Detail
CHEMBL326673
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C/C(=C/C=C(F)/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
Basic Information
| ChEMBL ID | CHEMBL326673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKZJAKMQGKQVKR-UKWPUHOFSA-N |
2
Targets
3
Activities
2
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)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.84
Ki 1 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Ki | 8.32 | 8.32 | 4.8 | 1 |
| RXR alpha/PPAR gamma CHEMBL2111394 | EC50 | 6.84 | 6.84 | 143.4 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 5.32 | 5.32 | 4842.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | Ki | = | 4.8 | nM | 8.32 | Inhibition of 3[H]9-cis-retinoic acid binding to Retinoic acid receptor RXR-alph... | 12951091 |
| RXR alpha/PPAR gamma | EC50 | = | 143.4 | nM | 6.84 | Synergistic activation of BRL-49653 mediated PPAR gamma and retinoid X receptor ... | 12951091 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 4842.1 | nM | 5.32 | Antagonist activity against Retinoic acid receptor RXR-alpha expressed in CV-1 c... | 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