Compound Detail
CHEMBL1956471
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Basic Information
| ChEMBL ID | CHEMBL1956471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQZBRDYJJKNNBC-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
303.8
MW (Da)
3.23
ALogP
6
HBA
1
HBD
64.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.57
EC50 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase CHEMBL3486 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase | IC50 | = | 270.0 | nM | 6.57 | Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed i... | 21696174 |
| Plasmodium falciparum | EC50 | = | 1300.0 | nM | 5.89 | Antimalarial activity against Plasmodium falciparum 3D7 by [3H]hypoxanthine inco... | 21696174 |
| Unchecked | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of Plasmodium berghei C-terminal hexa-His tagged DHODH expressed in E... | 21696174 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21696174 | 10.1021/jm200592f | Plasmodium falciparum | 1 |
| 21696174 | 10.1021/jm200592f | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 21696174 | 10.1021/jm200592f | Unchecked | 1 |
| 21696174 | 10.1021/jm200592f | Dihydroorotate dehydrogenase | 1 |
Data from ChEMBL 36 via Core Engine