Compound Detail
CHEMBL5439713
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[2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)NOC)CCC3)c(F)c2)c1
Basic Information
| ChEMBL ID | CHEMBL5439713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLBGIXWSSHQOAT-FIBGUPNXSA-N |
| Parent Compound | CHEMBL5500194 |
| Active Moiety | CHEMBL5500194 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
3.74
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 150.0 | nM | 6.82 | 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 | 1 |
| 37127285 | 10.1021/acs.jmedchem.3c00415 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine