Compound Detail
CHEMBL41890
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Basic Information
| ChEMBL ID | CHEMBL41890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCUMFUZJXNRHHE-GZTJUZNOSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
422.6
MW (Da)
7.70
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.22
EC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL1870 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL2004 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL4047 | Ki | 5.23 | 5.23 | 5940.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL4402 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | Ki | = | 6.0 | nM | 8.22 | Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displa... | 15006411 |
| Retinoic acid receptor RXR-beta | Ki | = | 11.0 | nM | 7.96 | Displacement of [3H]9-cis-RA from Retinoic X receptor beta | 15006411 |
| Retinoic acid receptor RXR-gamma | Ki | = | 12.0 | nM | 7.92 | Displacement of [3H]9-cis-RA from retinoic X receptor gamma | 15006411 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 20.0 | nM | 7.7 | Transcriptional activation in CV-1 cells expressing Retinoid X receptor alpha | 15006411 |
| Retinoic acid receptor RXR-beta | Ki | = | 5940.0 | nM | 5.23 | Binding affinity against retinoic acid receptor beta by [3H]ATRA displacement. | 15006411 |
| Retinoic acid receptor RXR-gamma | Ki | = | 10000.0 | nM | 5.0 | Binding affinity against retinoic acid receptor gamma 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