Compound Detail
CHEMBL5395588
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[2H]C([2H])([2H])Oc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL5395588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNKHVNYLFHHTSJ-FIBGUPNXSA-N |
| Parent Compound | CHEMBL5498823 |
| Active Moiety | CHEMBL5498823 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
337.4
MW (Da)
3.87
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.0
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 4 group A member 2 CHEMBL5002 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor subfamily 4 group A member 2 | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected ... | 37127285 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human recombinant DHODH by colorimetric assay | 37127285 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37127285 | 10.1021/acs.jmedchem.3c00415 | Nuclear receptor subfamily 4 group A member 2 | 2 |
| 37127285 | 10.1021/acs.jmedchem.3c00415 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 37127285 | 10.1021/acs.jmedchem.3c00415 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine