Compound Detail
CHEMBL44582
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Basic Information
| ChEMBL ID | CHEMBL44582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZUIXDDSOLQKNK-KTBBHIKBSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
314.5
MW (Da)
5.99
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.38
IC50 3 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-gamma CHEMBL4402 | EC50 | 7.38 | 7.38 | 42.0 | 1 |
| Retinoic acid receptor alpha CHEMBL2792 | EC50 | 7.29 | 7.29 | 51.0 | 1 |
| Retinoic acid receptor beta CHEMBL3266 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| Retinoic acid receptor beta CHEMBL3266 | IC50 | 6.43 | 6.43 | 371.0 | 1 |
| Retinoic acid receptor gamma CHEMBL4177 | IC50 | 6.15 | 6.15 | 708.0 | 1 |
| Retinoic acid receptor alpha CHEMBL2792 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-gamma | EC50 | = | 42.0 | nM | 7.38 | Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR gamm... | 9572893 |
| Retinoic acid receptor alpha | EC50 | = | 51.0 | nM | 7.29 | Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR alph... | 9572893 |
| Retinoic acid receptor beta | EC50 | = | 150.0 | nM | 6.82 | Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR beta | 9572893 |
| Retinoic acid receptor beta | IC50 | = | 371.0 | nM | 6.43 | Inhibition of binding to retinoid A receptor RAR beta | 9572893 |
| Retinoic acid receptor gamma | IC50 | = | 708.0 | nM | 6.15 | Inhibition of binding to retinoid A receptor RAR gamma | 9572893 |
| Retinoic acid receptor alpha | IC50 | = | 900.0 | nM | 6.05 | Inhibition of binding to retinoid A receptor RAR alpha | 9572893 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9572893 | 10.1021/jm970635h | NON-PROTEIN TARGET | 6 |
| 8809153 | 10.1021/jm9603126 | Mus musculus | 2 |
| 9572893 | 10.1021/jm970635h | Retinoic acid receptor alpha | 2 |
| 9572893 | 10.1021/jm970635h | Retinoic acid receptor beta | 2 |
| 9572893 | 10.1021/jm970635h | Retinoic acid receptor RXR-alpha | 2 |
| 9572893 | 10.1021/jm970635h | Unchecked | 2 |
| 9572893 | 10.1021/jm970635h | Retinoic acid receptor gamma | 1 |
| 9572893 | 10.1021/jm970635h | Retinoic acid receptor RXR-gamma | 1 |
| 9572893 | 10.1021/jm970635h | HL-60 | 1 |
| 9572893 | 10.1021/jm970635h | NB-4 | 1 |
Data from ChEMBL 36 via Core Engine