Compound Detail
CHEMBL2431517
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Basic Information
| ChEMBL ID | CHEMBL2431517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTSOHJYTSZZSNW-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
4.50
ALogP
5
HBA
1
HBD
55.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase CHEMBL3486 | IC50 | 6.71 | 6.71 | 197.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.16 | 6.055 | 688.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase | IC50 | = | 197.0 | nM | 6.71 | Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escher... | 24073986 |
| Plasmodium falciparum | IC50 | = | 688.0 | nM | 6.16 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 24073986 |
| Plasmodium falciparum | IC50 | = | 1127.0 | nM | 5.95 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... | 24073986 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24073986 | 10.1021/jm400938g | Plasmodium falciparum | 2 |
| 24073986 | 10.1021/jm400938g | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 24073986 | 10.1021/jm400938g | Dihydroorotate dehydrogenase | 1 |
Data from ChEMBL 36 via Core Engine