Compound Detail
CHEMBL331916
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL331916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PREDFJJTVISLLW-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
4.81
ALogP
3
HBA
1
HBD
63.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.1
EC50 2 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 5.08 | 5.08 | 8400.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL1870 | EC50 | 4.91 | 4.91 | 12400.0 | 1 |
| Nuclear receptor subfamily 4 group A member 2 CHEMBL5002 | IC50 | 4.44 | 4.435 | 36000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8000.0 | nM | 5.1 | Inverse agonist activity at Gal4-fused human Nurr1 L444F mutant transfected in H... | 39081058 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 8400.0 | nM | 5.08 | Agonist activity at human RXRalpha transfected in human HEK293T cells co-express... | 33793232 |
| Retinoic acid receptor RXR-beta | EC50 | = | 12400.0 | nM | 4.91 | Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressi... | 33793232 |
| Nuclear receptor subfamily 4 group A member 2 | IC50 | = | 36000.0 | nM | 4.44 | Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected i... | 39081058 |
| Nuclear receptor subfamily 4 group A member 2 | IC50 | = | 37000.0 | nM | 4.43 | Inverse agonist activity at Gal4-fused wild type human Nurr1 transfected in HEK2... | 39081058 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39081058 | 10.1021/acs.jmedchem.4c01218 | Nuclear receptor subfamily 4 group A member 2 | 3 |
| 39081058 | 10.1021/acs.jmedchem.4c01218 | Unchecked | 3 |
| 33793232 | 10.1021/acs.jmedchem.1c00235 | Retinoic acid receptor RXR-alpha | 2 |
| 33793232 | 10.1021/acs.jmedchem.1c00235 | Retinoic acid receptor RXR-beta | 2 |
| 1404230 | 10.1021/jm00097a006 | Unchecked | 1 |
| 33793232 | 10.1021/acs.jmedchem.1c00235 | Retinoic acid receptor RXR-gamma | 1 |
Data from ChEMBL 36 via Core Engine