Compound Detail
CHEMBL4864218
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Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC(C)c1cc(C#N)[nH]n1
Basic Information
| ChEMBL ID | CHEMBL4864218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POQZTSJDTKESSW-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
3.90
ALogP
4
HBA
3
HBD
110.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.37
EC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.28 | 7.025 | 5.2 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.37 | 6.49 | 43.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 5.2 | nM | 8.28 | Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... | 33876936 |
| Unchecked | IC50 | = | 43.0 | nM | 7.37 | Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin... | 33876936 |
| Unchecked | IC50 | = | 73.0 | nM | 7.14 | Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... | 33876936 |
| Plasmodium falciparum | EC50 | = | 1700.0 | nM | 5.77 | Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... | 33876936 |
| Unchecked | IC50 | = | 11000.0 | nM | 4.96 | 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 | 3 |
| 33876936 | 10.1021/acs.jmedchem.1c00173 | Plasmodium falciparum | 2 |
| 33876936 | 10.1021/acs.jmedchem.1c00173 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine