Compound Detail
CHEMBL4518775
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Basic Information
| ChEMBL ID | CHEMBL4518775 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMLCPUXRARJXQZ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
367.3
MW (Da)
3.58
ALogP
5
HBA
2
HBD
84.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.02
Kd 1 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Kd | 6.06 | 6.06 | 880.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 6.02 | 6.02 | 950.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL1870 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL2004 | EC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | Kd | = | 880.0 | nM | 6.06 | Binding affinity to recombinant RXRalpha (unknown origin) by isothermal titratio... | 30702885 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 950.0 | nM | 6.02 | Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 1... | 30702885 |
| Retinoic acid receptor RXR-beta | EC50 | = | 1400.0 | nM | 5.85 | Activation of human Gal4-fused RXRbeta LBD transfected in HEK293T after 14 to 16... | 30702885 |
| Retinoic acid receptor RXR-gamma | EC50 | = | 4100.0 | nM | 5.39 | Activation of human Gal4-fused RXRgamma LBD transfected in HEK293T after 14 to 1... | 30702885 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 11000.0 | nM | 4.96 | Activation of human Gal4-fused PPARalpha LBD transfected in HEK293T after 14 to ... | 30702885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30702885 | 10.1021/acs.jmedchem.8b01848 | Retinoic acid receptor RXR-alpha | 3 |
| 30702885 | 10.1021/acs.jmedchem.8b01848 | Retinoic acid receptor RXR-beta | 2 |
| 30702885 | 10.1021/acs.jmedchem.8b01848 | Retinoic acid receptor RXR-gamma | 2 |
| 30702885 | 10.1021/acs.jmedchem.8b01848 | Peroxisome proliferator-activated receptor alpha | 2 |
| 30702885 | 10.1021/acs.jmedchem.8b01848 | Peroxisome proliferator-activated receptor gamma | 2 |
| 30702885 | 10.1021/acs.jmedchem.8b01848 | Peroxisome proliferator-activated receptor delta | 1 |
| 30702885 | 10.1021/acs.jmedchem.8b01848 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine