Compound Detail
CHEMBL439780
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Basic Information
| ChEMBL ID | CHEMBL439780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMGWEAQQLIKPLW-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
482.3
MW (Da)
5.73
ALogP
3
HBA
3
HBD
86.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 8.4
EC50 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor alpha CHEMBL2055 | Kd | 8.4 | 8.24 | 4.0 | 2 |
| Retinoic acid receptor alpha CHEMBL2055 | EC50 | 6.54 | 6.54 | 290.0 | 1 |
| Retinoic acid receptor beta CHEMBL2008 | Kd | 5.19 | 4.975 | 6400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor alpha | Kd | = | 4.0 | nM | 8.4 | Binding affinity fo retinoic acid receptor RAR alpha | 12372520 |
| Retinoic acid receptor alpha | Kd | = | 8.4 | nM | 8.08 | Binding affinity for baculovirus-expressed Retinoic acid receptor RAR alpha | 8759622 |
| Retinoic acid receptor alpha | EC50 | = | 290.0 | nM | 6.54 | Effective concentration for retinoic acid receptor RAR alpha transcriptional act... | 12372520 |
| Retinoic acid receptor beta | Kd | = | 6400.0 | nM | 5.19 | Binding affinity for retinoic acid receptor RAR beta | 12372520 |
| Retinoic acid receptor beta | Kd | = | 17374.0 | nM | 4.76 | Binding affinity for baculovirus-expressed Retinoic acid receptor RAR beta | 8759622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372520 | 10.1016/s0960-894x(02)00647-9 | Retinoic acid receptor alpha | 3 |
| 12372520 | 10.1016/s0960-894x(02)00647-9 | Retinoic acid receptor beta | 2 |
| 12372520 | 10.1016/s0960-894x(02)00647-9 | Retinoic acid receptor gamma | 2 |
| 8759622 | 10.1021/jm9603532 | Retinoic acid receptor alpha | 1 |
| 8759622 | 10.1021/jm9603532 | Retinoic acid receptor beta | 1 |
| 8759622 | 10.1021/jm9603532 | Retinoic acid receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine