Compound Detail
CHEMBL72988
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
Basic Information
| ChEMBL ID | CHEMBL72988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYHSHAGPFOUSAQ-LUYUSAMYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
342.5
MW (Da)
6.77
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.19
Kd 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Kd | 7.8 | 7.8 | 16.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL4047 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Retinoic acid receptor alpha CHEMBL2792 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL4402 | IC50 | 5.97 | 5.97 | 1080.0 | 1 |
| Retinoic acid receptor beta CHEMBL3266 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL3084 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Retinoic acid receptor gamma CHEMBL4177 | IC50 | 5.8 | 5.8 | 1590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | Kd | = | 16.0 | nM | 7.8 | Binding affinity for human Retinoid X receptor RXR alpha | 7608895 |
| Retinoic acid receptor RXR-beta | IC50 | = | 640.0 | nM | 6.19 | Inhibition of binding to murine Retinoid X receptor RXR beta | 7608895 |
| Retinoic acid receptor alpha | IC50 | = | 1050.0 | nM | 5.98 | Inhibition of murine Retinoic acid receptor RAR alpha | 7608895 |
| Retinoic acid receptor RXR-gamma | IC50 | = | 1080.0 | nM | 5.97 | Inhibition of binding to murine Retinoid X receptor RXR gamma | 7608895 |
| Retinoic acid receptor beta | IC50 | = | 1130.0 | nM | 5.95 | Inhibition of murine Retinoic acid receptor RAR beta | 7608895 |
| Retinoic acid receptor RXR-alpha | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of binding to murine Retinoid X receptor RXR alpha | 7608895 |
| Retinoic acid receptor gamma | IC50 | = | 1590.0 | nM | 5.8 | Inhibition of binding to murine Retinoic acid receptor RAR gamma | 7608895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7608895 | 10.1021/jm00013a006 | Cellular retinoic acid-binding protein 1 | 2 |
| 7608895 | 10.1021/jm00013a006 | Retinoic acid receptor RXR-alpha | 2 |
| 7608895 | 10.1021/jm00013a006 | Cellular retinoic acid-binding protein 2 | 1 |
| 7608895 | 10.1021/jm00013a006 | Retinoic acid receptor alpha | 1 |
| 7608895 | 10.1021/jm00013a006 | Retinoic acid receptor beta | 1 |
| 7608895 | 10.1021/jm00013a006 | Retinoic acid receptor gamma | 1 |
| 7608895 | 10.1021/jm00013a006 | Retinoic acid receptor RXR-beta | 1 |
| 7608895 | 10.1021/jm00013a006 | Retinoic acid receptor RXR-gamma | 1 |
Data from ChEMBL 36 via Core Engine