Compound Detail
CHEMBL199572
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Basic Information
| ChEMBL ID | CHEMBL199572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYBOIDMCHWKXRL-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
331.4
MW (Da)
4.33
ALogP
2
HBA
1
HBD
57.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.37
Ki 1 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase CHEMBL3486 | Ki | 5.31 | 5.31 | 4900.0 | 1 |
| Dihydroorotate dehydrogenase CHEMBL3486 | IC50 | 4.37 | 4.37 | 42600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase | Ki | = | 4900.0 | nM | 5.31 | Binding affinity to Plasmodium falciparum DHODH | 16236496 |
| Dihydroorotate dehydrogenase | IC50 | = | 42600.0 | nM | 4.37 | Binding affinity to Plasmodium falciparum DHODH | 16236496 |
| Dihydroorotate dehydrogenase | IC50 | = | 42657.95 | nM | 4.37 | Inhibition of Plasmodium falciparum HIs6-tagged DHODH expressed in Escherichia c... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16236496 | 10.1016/j.bmcl.2005.09.045 | Dihydroorotate dehydrogenase | 2 |
| 16236496 | 10.1016/j.bmcl.2005.09.045 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 2 |
| - | 10.1007/s00044-010-9323-4 | Dihydroorotate dehydrogenase | 1 |
Data from ChEMBL 36 via Core Engine