Compound Detail
CHEMBL217893
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 | CHEMBL217893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKIJNFMSYDSAJK-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
325.1
MW (Da)
4.46
ALogP
3
HBA
1
HBD
72.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Ki 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Dihydroorotate dehydrogenase CHEMBL3486 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Dihydroorotate dehydrogenase CHEMBL3486 | IC50 | 6.82 | 6.73 | 151.4 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | Ki | 4.19 | 4.19 | 64400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | Inhibition of Plasmodium falciparum DHODH | 27721149 |
| Dihydroorotate dehydrogenase | Ki | = | 30.0 | nM | 7.52 | Inhibition of recombinant Plasmodium falciparum DHODH | 17228860 |
| Dihydroorotate dehydrogenase | IC50 | = | 151.36 | nM | 6.82 | Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia c... | - |
| Dihydroorotate dehydrogenase | IC50 | = | 230.0 | nM | 6.64 | Inhibition of recombinant Plasmodium falciparum DHODH | 17228860 |
| Plasmodium falciparum | IC50 | = | 5000.0 | nM | 5.3 | Antiparasitic activity against Plasmodium falciparum NF54 infected in human eryt... | 27721149 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | Ki | = | 64400.0 | nM | 4.19 | Inhibition of human recombinant DHODH | 17228860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17228860 | 10.1021/jm060687j | Dihydroorotate dehydrogenase (quinone), mitochondrial | 3 |
| 17228860 | 10.1021/jm060687j | Dihydroorotate dehydrogenase | 2 |
| 27721149 | 10.1016/j.ejmech.2016.09.085 | Unchecked | 2 |
| 17228860 | 10.1021/jm060687j | Unchecked | 1 |
| - | 10.1007/s00044-010-9323-4 | Dihydroorotate dehydrogenase | 1 |
| 27721149 | 10.1016/j.ejmech.2016.09.085 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine