Compound Detail
CHEMBL131122
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CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(F)(F)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL131122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZNALCLAYUARIR-ZHOIUTETSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
7.24
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.0
EC50 2 meas. best 7.82
IC50 1 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-beta CHEMBL1870 | Ki | 8.0 | 8.0 | 9.9 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | IC50 | 7.97 | 7.97 | 10.7 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.82 | 7.68 | 15.1 | 2 |
| Retinoic acid receptor RXR-gamma CHEMBL2004 | Ki | 7.63 | 7.63 | 23.6 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Ki | 7.07 | 7.07 | 85.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-beta | Ki | = | 9.9 | nM | 8.0 | Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells | 14592510 |
| Retinoic acid receptor RXR-alpha | IC50 | = | 10.7 | nM | 7.97 | In vitro antagonist activity against RXR alpha in CV-1 cells | 14592510 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 15.1 | nM | 7.82 | In vitro agonistic activity against PPAR gamma along with 100 nM BRL-49653 | 14592510 |
| Retinoic acid receptor RXR-gamma | Ki | = | 23.6 | nM | 7.63 | Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in... | 14592510 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 29.0 | nM | 7.54 | In vitro agonist efficacy against PPAR gamma along with 100 nM BRL-49653 | 14592510 |
| Retinoic acid receptor RXR-alpha | Ki | = | 85.8 | nM | 7.07 | Binding affinity against RXR alpha receptor using [3H]9-cis-RA as radioligand in... | 14592510 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14592510 | 10.1016/j.bmcl.2003.08.048 | Retinoic acid receptor RXR-alpha | 5 |
| 14592510 | 10.1016/j.bmcl.2003.08.048 | Retinoic acid receptor alpha | 2 |
| 14592510 | 10.1016/j.bmcl.2003.08.048 | Peroxisome proliferator-activated receptor gamma | 2 |
| 14592510 | 10.1016/j.bmcl.2003.08.048 | Retinoic acid receptor RXR-beta | 1 |
| 14592510 | 10.1016/j.bmcl.2003.08.048 | Retinoic acid receptor RXR-gamma | 1 |
| 14592510 | 10.1016/j.bmcl.2003.08.048 | Retinoic acid receptor beta | 1 |
| 14592510 | 10.1016/j.bmcl.2003.08.048 | Retinoic acid receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine