Compound Detail
CHEMBL4515740
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Basic Information
| ChEMBL ID | CHEMBL4515740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWAPUVOQMUFQBF-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
327.8
MW (Da)
4.68
ALogP
3
HBA
1
HBD
63.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.89
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL2004 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL1870 | EC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | EC50 | = | 1300.0 | nM | 5.89 | Agonist activity at human RXRalpha transfected in human HEK293T cells co-express... | 33793232 |
| Retinoic acid receptor RXR-gamma | EC50 | = | 1400.0 | nM | 5.85 | Agonist activity at human RXRgamma transfected in human HEK293T cells co-express... | 33793232 |
| Retinoic acid receptor RXR-beta | EC50 | = | 2400.0 | nM | 5.62 | Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressi... | 33793232 |
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of hexa-His-tagged human soluble epoxide hydrolase N-terminal phospha... | 31436984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33793232 | 10.1021/acs.jmedchem.1c00235 | Retinoic acid receptor RXR-alpha | 2 |
| 33793232 | 10.1021/acs.jmedchem.1c00235 | Retinoic acid receptor RXR-beta | 2 |
| 33793232 | 10.1021/acs.jmedchem.1c00235 | Retinoic acid receptor RXR-gamma | 2 |
| 31436984 | 10.1021/acs.jmedchem.9b00445 | Unchecked | 1 |
| 39081058 | 10.1021/acs.jmedchem.4c01218 | Nuclear receptor subfamily 4 group A member 2 | 1 |
Data from ChEMBL 36 via Core Engine