Compound Detail
CHEMBL1784566
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Basic Information
| ChEMBL ID | CHEMBL1784566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROYIMTINMNZLOM-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
325.3
MW (Da)
3.79
ALogP
6
HBA
1
HBD
55.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.21
EC50 1 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.57 | 6.57 | 270.0 | 1 |
| Dihydroorotate dehydrogenase CHEMBL3486 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL3588732 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 119.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 270.0 | nM | 6.57 | Antimalarial activity against Plasmodium falciparum 3D7 infected in human A posi... | 21517059 |
| Dihydroorotate dehydrogenase | IC50 | = | 610.0 | nM | 6.21 | Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehyd... | 21517059 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 610.0 | nM | 6.21 | Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, tw... | - |
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of His6-tagged recombinant Plasmodium berghei dihydroorotate dehydrog... | 21517059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21517059 | 10.1021/jm200265b | No relevant target | 2 |
| 21517059 | 10.1021/jm200265b | Plasma | 1 |
| 21517059 | 10.1021/jm200265b | Liver microsomes | 1 |
| 21517059 | 10.1021/jm200265b | Liver | 1 |
| 21517059 | 10.1021/jm200265b | Plasmodium falciparum | 1 |
| 21517059 | 10.1021/jm200265b | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 21517059 | 10.1021/jm200265b | Unchecked | 1 |
| 21517059 | 10.1021/jm200265b | Dihydroorotate dehydrogenase | 1 |
Data from ChEMBL 36 via Core Engine