Compound Detail
CHEMBL4558880
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Basic Information
| ChEMBL ID | CHEMBL4558880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMSJOQCCWIPKGF-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
3.61
ALogP
5
HBA
1
HBD
75.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.03
Kd 2 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 7.03 | 7.03 | 93.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Kd | 7.02 | 7.02 | 95.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL1870 | EC50 | 6.84 | 6.84 | 143.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL2004 | EC50 | 6.44 | 6.44 | 360.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Kd | 6.02 | 6.02 | 950.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | EC50 | = | 93.0 | nM | 7.03 | Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 1... | 30702885 |
| Retinoic acid receptor RXR-alpha | Kd | = | 95.0 | nM | 7.02 | Binding affinity to recombinant RXRalpha (unknown origin) by isothermal titratio... | 30702885 |
| Retinoic acid receptor RXR-beta | EC50 | = | 143.0 | nM | 6.84 | Activation of human Gal4-fused RXRbeta LBD transfected in HEK293T after 14 to 16... | 30702885 |
| Retinoic acid receptor RXR-gamma | EC50 | = | 360.0 | nM | 6.44 | Activation of human Gal4-fused RXRgamma LBD transfected in HEK293T after 14 to 1... | 30702885 |
| Peroxisome proliferator-activated receptor gamma | Kd | = | 950.0 | nM | 6.02 | Binding affinity to recombinant PPARgamma (unknown origin) by isothermal titrati... | 30702885 |
Literature References
Data from ChEMBL 36 via Core Engine