Compound Detail
CHEMBL110921
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C/C(=C/C(F)=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
Basic Information
| ChEMBL ID | CHEMBL110921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHVLEXNKNICHEL-CBDUVFOUSA-N |
2
Targets
4
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 3 meas. best 6.6
Ki 1 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Ki | 8.09 | 8.09 | 8.2 | 1 |
| RXR alpha/PPAR gamma CHEMBL2111394 | EC50 | 6.6 | 6.6 | 249.1 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 6.59 | 5.825 | 259.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | Ki | = | 8.2 | nM | 8.09 | Inhibition of 3[H]9-cis-retinoic acid binding to Retinoic acid receptor RXR-alph... | 12951091 |
| RXR alpha/PPAR gamma | EC50 | = | 249.1 | nM | 6.6 | Synergistic activation of BRL-49653 mediated PPAR gamma and retinoid X receptor ... | 12951091 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 259.0 | nM | 6.59 | Agonist activity against Retinoic acid receptor RXR-alpha expressed in CV-1 cell... | 12951091 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 8712.8 | nM | 5.06 | 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 | 5 |
| 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