Compound Detail
CHEMBL2431496
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Basic Information
| ChEMBL ID | CHEMBL2431496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDQAZKWASGPNFD-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
297.3
MW (Da)
2.63
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase CHEMBL3486 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.82 | 7.785 | 15.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 790.65 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 84.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2047.69 | nM | Rattus norvegicus |
| F | 40.03 | % | Rattus norvegicus |
| T1/2 | 0.75 | hr | Rattus norvegicus |
| T1/2 | 0.26 | hr | Rattus norvegicus |
| Tmax | 0.29 | hr | Rattus norvegicus |
| Vd | 1.91 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase | IC50 | = | 6.0 | nM | 8.22 | Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escher... | 24073986 |
| Plasmodium falciparum | IC50 | = | 15.0 | nM | 7.82 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 24073986 |
| Plasmodium falciparum | IC50 | = | 18.0 | nM | 7.75 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... | 24073986 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24073986 | 10.1021/jm400938g | Rattus norvegicus | 8 |
| 24073986 | 10.1021/jm400938g | Plasmodium falciparum | 2 |
| 24073986 | 10.1021/jm400938g | Unchecked | 1 |
| 24073986 | 10.1021/jm400938g | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 24073986 | 10.1021/jm400938g | Dihydroorotate dehydrogenase | 1 |
Data from ChEMBL 36 via Core Engine