Compound Detail
CHEMBL91779
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Basic Information
| ChEMBL ID | CHEMBL91779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYMBNWYPCYSZOZ-RSMBVSHGSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
370.5
MW (Da)
6.71
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.52
EC50 1 meas. best 8.3
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| RXR alpha/PPAR gamma CHEMBL2111394 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Retinoic acid receptor gamma CHEMBL2003 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | Ki | = | 3.0 | nM | 8.52 | Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitr... | 12801232 |
| Retinoic acid receptor RXR-alpha | IC50 | = | 4.0 | nM | 8.4 | Inhibitory activity against Retinoic acid receptor RXR-alpha antagonist was dete... | 12801232 |
| RXR alpha/PPAR gamma | EC50 | = | 5.0 | nM | 8.3 | Transcriptional activity against RXR:PPAR-gamma synergy was determined in vitro | 12801232 |
| Retinoic acid receptor gamma | Ki | = | 10000.0 | nM | 5.0 | Binding affinity against Retinoic acid receptor gamma was determined in vitro by... | 12801232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12801232 | 10.1021/jm020340q | Retinoic acid receptor RXR-alpha | 5 |
| 12801232 | 10.1021/jm020340q | RXR alpha/PPAR gamma | 2 |
| 12801232 | 10.1021/jm020340q | Retinoic acid receptor gamma | 1 |
| 12801232 | 10.1021/jm020340q | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine