Compound Detail
CHEMBL217897
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Basic Information
| ChEMBL ID | CHEMBL217897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIXUYKLSAZTIDZ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
3.78
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.06
Ki 2 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase CHEMBL3486 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | Ki | 4.89 | 4.89 | 12800.0 | 1 |
| Dihydroorotate dehydrogenase CHEMBL3486 | IC50 | 4.06 | 4.06 | 86700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase | Ki | = | 10000.0 | nM | 5.0 | Inhibition of recombinant Plasmodium falciparum DHODH | 17228860 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | Ki | = | 12800.0 | nM | 4.89 | Inhibition of human recombinant DHODH | 17228860 |
| Dihydroorotate dehydrogenase | IC50 | = | 86700.0 | nM | 4.06 | Inhibition of recombinant Plasmodium falciparum DHODH | 17228860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17228860 | 10.1021/jm060687j | Dihydroorotate dehydrogenase | 2 |
| 17228860 | 10.1021/jm060687j | Dihydroorotate dehydrogenase (quinone), mitochondrial | 2 |
| 17228860 | 10.1021/jm060687j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine