Compound Detail
CHEMBL4545127
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Basic Information
| ChEMBL ID | CHEMBL4545127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLEHXOQPQQDQBB-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
433.3
MW (Da)
6.08
ALogP
5
HBA
1
HBD
55.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
EC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Dihydroorotate dehydrogenase CHEMBL3486 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 2.0 | nM | 8.7 | Antimalarial activity against Plasmodium falciparum | 31385706 |
| Dihydroorotate dehydrogenase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli using L-... | 31385706 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of human DHODH expressed in Escherichia coli using L-dihydroorotate a... | 31385706 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31385706 | 10.1021/acs.jmedchem.9b00761 | Dihydroorotate dehydrogenase | 1 |
| 31385706 | 10.1021/acs.jmedchem.9b00761 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 31385706 | 10.1021/acs.jmedchem.9b00761 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine