Compound Detail
CHEMBL46397
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Basic Information
| ChEMBL ID | CHEMBL46397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPGNMFUMZSAZCW-FRCHHHHOSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
294.4
MW (Da)
4.94
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.46
EC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor alpha CHEMBL2792 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Retinoic acid receptor beta CHEMBL3266 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Retinoic acid receptor gamma CHEMBL4177 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Retinoic acid receptor beta CHEMBL3266 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| Retinoic acid receptor gamma CHEMBL4177 | EC50 | 6.43 | 6.43 | 370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor alpha | IC50 | = | 35.0 | nM | 7.46 | Inhibition of binding to retinoid A receptor RAR alpha | 9572893 |
| Retinoic acid receptor beta | IC50 | = | 49.0 | nM | 7.31 | Inhibition of binding to retinoid A receptor RAR beta | 9572893 |
| Retinoic acid receptor gamma | IC50 | = | 55.0 | nM | 7.26 | Inhibition of binding to retinoid A receptor RAR gamma | 9572893 |
| Retinoic acid receptor beta | EC50 | = | 110.0 | nM | 6.96 | Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR beta | 9572893 |
| Retinoic acid receptor gamma | EC50 | = | 370.0 | nM | 6.43 | Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR gamm... | 9572893 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12904083 | 10.1021/jm030095q | Rattus norvegicus | 8 |
| 9572893 | 10.1021/jm970635h | NON-PROTEIN TARGET | 7 |
| 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 gamma | 2 |
| 9572893 | 10.1021/jm970635h | Retinoic acid receptor RXR-alpha | 2 |
| 9572893 | 10.1021/jm970635h | HL-60 | 1 |
| 9572893 | 10.1021/jm970635h | NB-4 | 1 |
| 9572893 | 10.1021/jm970635h | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine