Compound Detail
CHEMBL80820
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Basic Information
| ChEMBL ID | CHEMBL80820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGNKRZFJEMNOCO-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
305.4
MW (Da)
3.88
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.89
Kd 3 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor gamma CHEMBL2003 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
| Retinoic acid receptor beta CHEMBL2008 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
| Retinoic acid receptor beta CHEMBL2008 | Kd | 6.15 | 6.15 | 714.0 | 1 |
| Retinoic acid receptor alpha CHEMBL2055 | EC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Retinoic acid receptor gamma CHEMBL2003 | Kd | 5.62 | 5.62 | 2421.0 | 1 |
| Retinoic acid receptor alpha CHEMBL2055 | Kd | 5.28 | 5.28 | 5202.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor gamma | EC50 | = | 130.0 | nM | 6.89 | Transactivation potency for Retinoic acid receptor gamma | - |
| Retinoic acid receptor beta | EC50 | = | 170.0 | nM | 6.77 | Transactivation potency for Retinoic acid receptor beta | - |
| Retinoic acid receptor beta | Kd | = | 714.0 | nM | 6.15 | Binding affinity for Retinoic acid receptor beta | - |
| Retinoic acid receptor alpha | EC50 | = | 2300.0 | nM | 5.64 | Transactivation potency for Retinoic acid receptor alpha | - |
| Retinoic acid receptor gamma | Kd | = | 2421.0 | nM | 5.62 | Binding affinity for Retinoic acid receptor gamma | - |
| Retinoic acid receptor alpha | Kd | = | 5202.0 | nM | 5.28 | Binding affinity for Retinoic acid receptor alpha | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00435-6 | Retinoic acid receptor alpha | 2 |
| - | 10.1016/S0960-894X(97)00435-6 | Retinoic acid receptor beta | 2 |
| - | 10.1016/S0960-894X(97)00435-6 | Retinoic acid receptor gamma | 2 |
Data from ChEMBL 36 via Core Engine