Compound Detail
CHEMBL4862161
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Basic Information
| ChEMBL ID | CHEMBL4862161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMLUCESRQCMTDU-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
4.26
ALogP
5
HBA
2
HBD
93.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
EC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 6.91 | 100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 40.0 | nM | 7.4 | Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... | 33876936 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin... | 33876936 |
| Unchecked | IC50 | = | 150.0 | nM | 6.82 | Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... | 33876936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33876936 | 10.1021/acs.jmedchem.1c00173 | Unchecked | 2 |
| 33876936 | 10.1021/acs.jmedchem.1c00173 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 33876936 | 10.1021/acs.jmedchem.1c00173 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine