Compound Detail
CHEMBL130230
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Basic Information
| ChEMBL ID | CHEMBL130230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYIQJMUSSBGDPA-RJXLRZCOSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
7.29
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.53
EC50 1 meas. best 5.76
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL4431 | Ki | 7.53 | 7.53 | 29.6 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL2805 | Ki | 7.38 | 7.38 | 42.1 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL4277 | Ki | 7.13 | 7.13 | 73.9 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL4431 | IC50 | 7.1 | 7.1 | 79.9 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.76 | 5.76 | 1723.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | Ki | = | 29.6 | nM | 7.53 | Binding affinity for Retinoic acid receptor RXR-alpha was determined by competin... | 12954061 |
| Retinoic acid receptor RXR-beta | Ki | = | 42.1 | nM | 7.38 | Binding affinity for Retinoic acid receptor RXR-beta was determined by competing... | 12954061 |
| Retinoic acid receptor RXR-gamma | Ki | = | 73.9 | nM | 7.13 | Binding affinity for Retinoic acid receptor RXR-gamma was determined by competin... | 12954061 |
| Retinoic acid receptor RXR-alpha | IC50 | = | 79.9 | nM | 7.1 | In vitro evaluation against RXR-alpha in CV-1 cells by cotransfection assay was ... | 12954061 |
| Unchecked | EC50 | = | 1723.8 | nM | 5.76 | In vitro evaluation against RXR-alpha/PPAR-gamma in CV-1 cells by cotransfection... | 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 |
Data from ChEMBL 36 via Core Engine