Compound Detail
CHEMBL218703
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Basic Information
| ChEMBL ID | CHEMBL218703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGFZZKPJMPISQU-YPKPFQOOSA-N |
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
4.20
ALogP
5
HBA
1
HBD
67.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.55
Ki 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase CHEMBL3486 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Dihydroorotate dehydrogenase CHEMBL3486 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | Ki | 4.22 | 4.22 | 60400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase | Ki | = | 50.0 | nM | 7.3 | Inhibition of recombinant Plasmodium falciparum DHODH | 17228860 |
| Unchecked | Ki | = | 50.0 | nM | 7.3 | Inhibition of homologous location truncated N-terminal His-tagged Plasmodium fal... | 28669445 |
| Unchecked | IC50 | = | 280.0 | nM | 6.55 | Inhibition of homologous location truncated N-terminal His-tagged Plasmodium fal... | 28669445 |
| Dihydroorotate dehydrogenase | IC50 | = | 440.0 | nM | 6.36 | Inhibition of recombinant Plasmodium falciparum DHODH | 17228860 |
| Plasmodium falciparum | IC50 | = | 4000.0 | nM | 5.4 | Antimalarial activity against Plasmodium falciparum NF54 3D7 after 48 hrs | 17228860 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | Ki | = | 60400.0 | nM | 4.22 | Inhibition of human recombinant DHODH | 17228860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17228860 | 10.1021/jm060687j | Dihydroorotate dehydrogenase (quinone), mitochondrial | 5 |
| 17228860 | 10.1021/jm060687j | Dihydroorotate dehydrogenase | 3 |
| 28669445 | 10.1016/j.bmcl.2017.06.052 | Unchecked | 3 |
| 17228860 | 10.1021/jm060687j | Unchecked | 1 |
| 17228860 | 10.1021/jm060687j | Plasmodium falciparum | 1 |
| 28669445 | 10.1016/j.bmcl.2017.06.052 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine