Compound Detail
CHEMBL430651
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C/C(=C\C(=O)O)c1ccc2[nH]cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)c2c1
Basic Information
| ChEMBL ID | CHEMBL430651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POAAIJQVWHRDMG-MHWRWJLKSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
7.56
ALogP
2
HBA
2
HBD
62.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.19
Ki 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 7.19 | 7.185 | 65.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | Ki | = | 1.6 | nM | 8.8 | Ability to displace [3H]9-cis-RA from Retinoid X receptor alpha in CV-1 cells | 15125928 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 65.0 | nM | 7.19 | Effective concentration required for agonistic activity in CV-1 cells expressing... | 15125928 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 66.3 | nM | 7.18 | Effective concentration for antagonistic activity against RXR-alpha expressed in... | 15125928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15125928 | 10.1016/j.bmcl.2004.03.073 | Retinoic acid receptor RXR-alpha | 5 |
| 15125928 | 10.1016/j.bmcl.2004.03.073 | Peroxisome proliferator-activated receptor gamma | 2 |
| 15125928 | 10.1016/j.bmcl.2004.03.073 | Retinoic acid receptor gamma | 1 |
| 15125928 | 10.1016/j.bmcl.2004.03.073 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine