Compound Detail
CHEMBL41675
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Basic Information
| ChEMBL ID | CHEMBL41675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPZKZYSYZRNUER-LDADJPATSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
420.6
MW (Da)
7.62
ALogP
3
HBA
1
HBD
59.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.36
IC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | IC50 | 6.89 | 6.89 | 128.0 | 1 |
| Retinoic acid receptor alpha CHEMBL2055 | Ki | 5.07 | 5.07 | 8500.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL4047 | Ki | 5.04 | 5.04 | 9200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | Ki | = | 44.0 | nM | 7.36 | Binding affinity against Retinoic acid receptor RXR-alpha by [3H]9-cis-RA displa... | 15006411 |
| Retinoic acid receptor RXR-alpha | IC50 | = | 128.0 | nM | 6.89 | Antagonist activity for Retinoic X receptor alpha in CV1 cells | 15006411 |
| Retinoic acid receptor alpha | Ki | = | 8500.0 | nM | 5.07 | Binding affinity against retinoic acid receptor alpha by [3H]ATRA displacement. | 15006411 |
| Retinoic acid receptor RXR-beta | Ki | = | 9200.0 | nM | 5.04 | Binding affinity against retinoic acid receptor beta 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