Compound Detail
CHEMBL1784567
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Basic Information
| ChEMBL ID | CHEMBL1784567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAAZASDRCXBBAZ-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
12
PK Parameters
12
Publications
0
Known Names
Molecular Properties
351.3
MW (Da)
4.83
ALogP
5
HBA
1
HBD
55.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
EC50 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase CHEMBL3486 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.89 | 6.72 | 130.0 | 2 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.75 | 6.32 | 180.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 595411.34 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 6.0 | mL.min-1.g-1 | Mus musculus |
| CL | 1.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.2 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 12000.0 | nM | Mus musculus |
| Cmax | 31000.0 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 11.4 | hr | Rattus norvegicus |
| T1/2 | 14.5 | hr | Rattus norvegicus |
| T1/2 | 33.0 | hr | Rattus norvegicus |
| Tmax | 4.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase | IC50 | = | 130.0 | nM | 6.89 | Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehyd... | 21517059 |
| Unchecked | IC50 | = | 130.0 | nM | 6.89 | Inhibition of Plasmodium falciparum DHODH | 31557612 |
| Plasmodium falciparum | EC50 | = | 180.0 | nM | 6.75 | Antimalarial activity against Plasmodium falciparum 3D7 infected in human A posi... | 21517059 |
| Unchecked | IC50 | = | 280.0 | nM | 6.55 | Inhibition of His6-tagged recombinant Plasmodium berghei dihydroorotate dehydrog... | 21517059 |
| Plasmodium falciparum | EC50 | = | 1300.0 | nM | 5.89 | Antimalarial activity against Plasmodium falciparum 3D7 infected in human A posi... | 21517059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21517059 | 10.1021/jm200265b | Rattus norvegicus | 13 |
| 21517059 | 10.1021/jm200265b | NON-PROTEIN TARGET | 7 |
| 21517059 | 10.1021/jm200265b | Mus musculus | 5 |
| 21517059 | 10.1021/jm200265b | Plasma | 2 |
| 21517059 | 10.1021/jm200265b | Plasmodium falciparum | 2 |
| 21517059 | 10.1021/jm200265b | Unchecked | 2 |
| 21517059 | 10.1021/jm200265b | No relevant target | 2 |
| 21517059 | 10.1021/jm200265b | Liver microsomes | 1 |
| 21517059 | 10.1021/jm200265b | Liver | 1 |
| 21517059 | 10.1021/jm200265b | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 21517059 | 10.1021/jm200265b | Dihydroorotate dehydrogenase | 1 |
| 31557612 | 10.1016/j.ejmech.2019.111681 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine