Compound Detail
CHEMBL1956472
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Basic Information
| ChEMBL ID | CHEMBL1956472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNTNVQYCKZKZOP-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
337.3
MW (Da)
3.59
ALogP
6
HBA
1
HBD
64.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.25
EC50 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase CHEMBL3486 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 7.24 | 7.24 | 58.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6975.57 | ng.hr.mL-1 | Mus musculus |
| CL | 14.4 | mL.min-1.g-1 | Mus musculus |
| CL | 7.0 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 5800.0 | nM | Mus musculus |
| T1/2 | 1.4 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase | IC50 | = | 56.0 | nM | 7.25 | Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed i... | 21696174 |
| Plasmodium falciparum | EC50 | = | 58.0 | nM | 7.24 | Antimalarial activity against Plasmodium falciparum 3D7 by [3H]hypoxanthine inco... | 21696174 |
| Unchecked | IC50 | = | 2700.0 | nM | 5.57 | 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 | Mus musculus | 5 |
| 21696174 | 10.1021/jm200592f | No relevant target | 2 |
| 21696174 | 10.1021/jm200592f | Liver | 1 |
| 21696174 | 10.1021/jm200592f | Liver microsomes | 1 |
| 21696174 | 10.1021/jm200592f | Plasma | 1 |
| 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