Compound Detail
CHEMBL4449685
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Basic Information
| ChEMBL ID | CHEMBL4449685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYPOSIGCFZMVDD-UHFFFAOYSA-N |
1
Targets
5
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
5.52
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.55
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 6.63
EC50 1 meas. best 7.66
Ki 1 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 7.66 | 7.66 | 22.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Ki | 6.64 | 6.64 | 230.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Kd | 6.63 | 5.8233 | 233.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | EC50 | = | 22.0 | nM | 7.66 | Agonist activity at human RXRalpha LBD expressed in African green monkey COS1 ce... | 31483660 |
| Retinoic acid receptor RXR-alpha | Ki | = | 230.0 | nM | 6.64 | Displacement of 9-cis-[11,12-3H]-retinoic acid from human RXRalpha LBD incubated... | 31483660 |
| Retinoic acid receptor RXR-alpha | Kd | = | 233.0 | nM | 6.63 | Binding affinity to human RXRalpha LBD incubated for 2 hrs by fluorescence based... | 31483660 |
| Retinoic acid receptor RXR-alpha | Kd | = | 1110.0 | nM | 5.96 | Binding affinity to human RXRalpha-LBD (224 to 462 residues) expressed in Escher... | 36923911 |
| Retinoic acid receptor RXR-alpha | Kd | = | 13230.0 | nM | 4.88 | Binding affinity to human RXRalpha-LBD (224 to 462 residues) expressed in Escher... | 36923911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36923911 | 10.1021/acsmedchemlett.2c00509 | Retinoic acid receptor RXR-alpha | 11 |
| 31483660 | 10.1021/acs.jmedchem.9b00995 | Retinoic acid receptor RXR-alpha | 5 |
Data from ChEMBL 36 via Core Engine