Compound Detail
CHEMBL5394779
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Basic Information
| ChEMBL ID | CHEMBL5394779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRYQVTREZKVRMT-HUUCEWRRSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
305.3
MW (Da)
4.20
ALogP
3
HBA
1
HBD
63.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.85
IC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-beta CHEMBL1870 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 5.52 | 5.52 | 3000.0 | 2 |
| Retinoic acid receptor RXR-gamma CHEMBL2004 | EC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Nuclear receptor subfamily 4 group A member 2 CHEMBL5002 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-beta | EC50 | = | 1400.0 | nM | 5.85 | Agonist activity at full length human RXR beta expressed in HEK293T cells measur... | 38064686 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 3000.0 | nM | 5.52 | Agonist activity at full length human RXR alpha expressed in HEK293T cells measu... | 38064686 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 3000.0 | nM | 5.52 | Agonist activity at Gal4-fused human RXRalpha transfected in HEK293T cells incub... | 39081058 |
| Retinoic acid receptor RXR-gamma | EC50 | = | 3400.0 | nM | 5.47 | Agonist activity at full length human RXR gamma expressed in HEK293T cells measu... | 38064686 |
| Nuclear receptor subfamily 4 group A member 2 | IC50 | = | 16000.0 | nM | 4.8 | Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected i... | 39081058 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38064686 | 10.1021/acs.jmedchem.3c01435 | Retinoic acid receptor RXR-alpha | 2 |
| 38064686 | 10.1021/acs.jmedchem.3c01435 | Retinoic acid receptor RXR-beta | 2 |
| 38064686 | 10.1021/acs.jmedchem.3c01435 | Retinoic acid receptor RXR-gamma | 2 |
| 39081058 | 10.1021/acs.jmedchem.4c01218 | Nuclear receptor subfamily 4 group A member 2 | 2 |
| 39081058 | 10.1021/acs.jmedchem.4c01218 | Retinoic acid receptor RXR-alpha | 1 |
| 39081058 | 10.1021/acs.jmedchem.4c01218 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine