Compound Detail
CHEMBL92096
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Basic Information
| ChEMBL ID | CHEMBL92096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEPKCGNDCFSACX-RAXLEYEMSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
5.28
ALogP
3
HBA
1
HBD
63.3
PSA (Ų)
0.83
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 5.38
IC50 1 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Kd | 5.38 | 5.38 | 4200.0 | 1 |
| Retinoic acid receptor alpha CHEMBL2055 | Kd | 5.22 | 5.22 | 6000.0 | 1 |
| Retinoic acid receptor gamma CHEMBL2003 | Kd | 5.16 | 5.16 | 7000.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | Kd | = | 4200.0 | nM | 5.38 | In vitro binding affinity for Retinoid X receptor RXR alpha | 10585206 |
| Retinoic acid receptor alpha | Kd | = | 6000.0 | nM | 5.22 | In vitro binding affinity for Retinoic acid receptor RAR alpha | 10585206 |
| Retinoic acid receptor gamma | Kd | = | 7000.0 | nM | 5.16 | In vitro binding affinity for Retinoic acid receptor RAR gamma | 10585206 |
| HL-60 | IC50 | = | 26000.0 | nM | 4.58 | In vitro cytotoxicity against HL60 cells. | 11128648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11128648 | 10.1016/s0960-894x(00)00547-3 | HL-60 | 2 |
| 10585206 | 10.1021/jm991059n | Retinoic acid receptor RXR-alpha | 2 |
| 10585206 | 10.1021/jm991059n | Retinoic acid receptor RXR-beta | 2 |
| 10585206 | 10.1021/jm991059n | Retinoic acid receptor RXR-gamma | 2 |
| 10585206 | 10.1021/jm991059n | Retinoic acid receptor alpha | 2 |
| 10585206 | 10.1021/jm991059n | Retinoic acid receptor beta | 2 |
| 10585206 | 10.1021/jm991059n | Retinoic acid receptor gamma | 2 |
Data from ChEMBL 36 via Core Engine