Compound Detail
CHEMBL13380
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Basic Information
| ChEMBL ID | CHEMBL13380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLYCMPJFSZJSPX-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
5
Publications
1
Known Names
Molecular Properties
372.1
MW (Da)
3.96
ALogP
5
HBA
1
HBD
55.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.35
EC50 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase CHEMBL3486 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Plasmodium berghei CHEMBL612653 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 2.167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase | IC50 | = | 450.0 | nM | 6.35 | Inhibition of Plasmodium falciparum DHODH | 19296651 |
| Plasmodium berghei | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of Plasmodium berghei ANKA DHODH | 19296651 |
| Plasmodium falciparum | EC50 | = | 2600.0 | nM | 5.58 | Antiplasmodial activity against Plasmodium falciparum 3D7 by [3H]hypoxanthine up... | 19296651 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19296651 | 10.1021/jm801343r | Liver microsomes | 2 |
| 19296651 | 10.1021/jm801343r | Plasmodium berghei | 1 |
| 19296651 | 10.1021/jm801343r | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 19296651 | 10.1021/jm801343r | Plasmodium falciparum | 1 |
| 19296651 | 10.1021/jm801343r | Dihydroorotate dehydrogenase | 1 |
Data from ChEMBL 36 via Core Engine