Compound Detail
CHEMBL290761
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C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)cccc2s1
Basic Information
| ChEMBL ID | CHEMBL290761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDGYNNANHOVHIN-LFIBNONCSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
8.30
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.92
IC50 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL2004 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL1870 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Retinoic acid receptor alpha CHEMBL2055 | Ki | 5.08 | 5.08 | 8360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | Ki | = | 12.0 | nM | 7.92 | Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displa... | 15006411 |
| Retinoic acid receptor RXR-gamma | Ki | = | 20.0 | nM | 7.7 | Displacement of [3H]9-cis-RA from retinoic X receptor gamma | 15006411 |
| Retinoic acid receptor RXR-alpha | IC50 | = | 24.0 | nM | 7.62 | Antagonist activity for Retinoic X receptor alpha in CV1 cells | 15006411 |
| Retinoic acid receptor RXR-beta | Ki | = | 55.0 | nM | 7.26 | Displacement of [3H]9-cis-RA from Retinoic X receptor beta | 15006411 |
| Retinoic acid receptor alpha | Ki | = | 8360.0 | nM | 5.08 | Binding affinity against retinoic acid receptor alpha by [3H]ATRA displacement. | 15006411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15006411 | 10.1016/j.bmcl.2003.12.089 | Retinoic acid receptor RXR-alpha | 5 |
| 15006411 | 10.1016/j.bmcl.2003.12.089 | Retinoic acid receptor RXR-beta | 2 |
| 15006411 | 10.1016/j.bmcl.2003.12.089 | Retinoic acid receptor RXR-gamma | 2 |
| 15006411 | 10.1016/j.bmcl.2003.12.089 | Retinoic acid receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine