Compound Detail
CHEMBL445634
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Basic Information
| ChEMBL ID | CHEMBL445634 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWICUVGFGSNCGA-POQLEOJZSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
424.6
MW (Da)
7.38
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.82
EC50 1 meas. best 6.13
IC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL4431 | Ki | 7.82 | 7.82 | 15.2 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL2805 | Ki | 7.62 | 7.62 | 23.9 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL4277 | Ki | 7.31 | 7.31 | 48.6 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL4431 | IC50 | 7.3 | 7.3 | 49.6 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.13 | 6.13 | 736.7 | 1 |
| Retinoic acid receptor alpha CHEMBL2269 | Ki | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | Ki | = | 15.2 | nM | 7.82 | Binding affinity for Retinoic acid receptor RXR-alpha was determined by competin... | 12954061 |
| Retinoic acid receptor RXR-beta | Ki | = | 23.9 | nM | 7.62 | Binding affinity for Retinoic acid receptor RXR-beta was determined by competing... | 12954061 |
| Retinoic acid receptor RXR-gamma | Ki | = | 48.6 | nM | 7.31 | Binding affinity for Retinoic acid receptor RXR-gamma was determined by competin... | 12954061 |
| Retinoic acid receptor RXR-alpha | IC50 | = | 49.6 | nM | 7.3 | In vitro evaluation against RXR-alpha in CV-1 cells by cotransfection assay was ... | 12954061 |
| Unchecked | EC50 | = | 736.7 | nM | 6.13 | In vitro evaluation against RXR-alpha/PPAR-gamma in CV-1 cells by cotransfection... | 12954061 |
| Retinoic acid receptor alpha | Ki | = | 7500.0 | nM | 5.12 | Binding affinity for Retinoic acid receptor alpha was determined by competing wi... | 12954061 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12954061 | 10.1021/jm020401k | Retinoic acid receptor RXR-alpha | 5 |
| 12954061 | 10.1021/jm020401k | Unchecked | 4 |
| 12954061 | 10.1021/jm020401k | Retinoic acid receptor RXR-beta | 1 |
| 12954061 | 10.1021/jm020401k | Retinoic acid receptor RXR-gamma | 1 |
| 12954061 | 10.1021/jm020401k | Retinoic acid receptor alpha | 1 |
| 12954061 | 10.1021/jm020401k | Retinoic acid receptor beta | 1 |
| 12954061 | 10.1021/jm020401k | Retinoic acid receptor gamma | 1 |
| 12954061 | 10.1021/jm020401k | Peroxisome proliferator-activated receptor alpha | 1 |
| 12954061 | 10.1021/jm020401k | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine