Compound Detail
CHEMBL291034
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
CCCCCCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL291034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRGWXGCPDRRZSK-RELWKKBWSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
520.8
MW (Da)
10.00
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.3
IC50 1 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL1870 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL2004 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | Ki | = | 5.0 | nM | 8.3 | Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displa... | 15006411 |
| Retinoic acid receptor RXR-beta | Ki | = | 12.0 | nM | 7.92 | Displacement of [3H]9-cis-RA from Retinoic X receptor beta | 15006411 |
| Retinoic acid receptor RXR-gamma | Ki | = | 28.0 | nM | 7.55 | Displacement of [3H]9-cis-RA from retinoic X receptor gamma | 15006411 |
| Retinoic acid receptor RXR-alpha | IC50 | = | 83.0 | nM | 7.08 | Antagonist activity for Retinoic X receptor alpha in CV1 cells | 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