Compound Detail
CHEMBL1784592
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Basic Information
| ChEMBL ID | CHEMBL1784592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXYKXHQSNDQXCS-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
2.03
ALogP
7
HBA
1
HBD
73.6
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 5.34
EC50 1 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase CHEMBL3486 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.11 | 5.11 | 7700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehyd... | 21517059 |
| Plasmodium falciparum | EC50 | = | 7700.0 | nM | 5.11 | Antimalarial activity against Plasmodium falciparum 3D7 infected in human A posi... | 21517059 |
| Unchecked | IC50 | = | 41000.0 | nM | 4.39 | Inhibition of His6-tagged recombinant Plasmodium berghei dihydroorotate dehydrog... | 21517059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21517059 | 10.1021/jm200265b | Unchecked | 2 |
| 21517059 | 10.1021/jm200265b | Dihydroorotate dehydrogenase | 1 |
| 21517059 | 10.1021/jm200265b | Plasmodium falciparum | 1 |
| 21517059 | 10.1021/jm200265b | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine