Compound Detail
CHEMBL4871281
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[2H]C([2H])(c1ccc(C(F)(F)F)nc1)c1c[nH]c(C(=O)NC(C)c2cc(C)on2)c1C
Basic Information
| ChEMBL ID | CHEMBL4871281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSWPHJIUNXODMH-RJSZUWSASA-N |
| Parent Compound | CHEMBL4858336 |
| Active Moiety | CHEMBL4858336 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
392.4
MW (Da)
4.12
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.04
EC50 1 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.33 | 8.33 | 4.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.04 | 6.6867 | 9.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 4.7 | nM | 8.33 | Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... | 33876936 |
| Unchecked | IC50 | = | 9.1 | nM | 8.04 | Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin... | 33876936 |
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... | 33876936 |
| Unchecked | IC50 | = | 63000.0 | nM | 4.2 | 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 | 4 |
| 33876936 | 10.1021/acs.jmedchem.1c00173 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 2 |
| 33876936 | 10.1021/acs.jmedchem.1c00173 | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine