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Compound Detail

CHEMBL2335613

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CCOC(=O)C1=C(C)N/C(=C/c2cn(-c3ccccc3C(F)(F)F)c(C)n2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2335613
Phase Preclinical
Structure Type MOL
InChI Key WGUSKQKSKQDPPU-OQLLNIDSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
3.55
ALogP
6
HBA
1
HBD
73.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18F3N3O3
MW 405.38
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.88

Activity Summary

EC50 2 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.09 6.09 820.0 1
L6
CHEMBL614793
 EC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 820.0 nM 6.09 Antimalarial activity against erythrocytic stage of chloroquine and pyrimethamin... 23517371
L6 EC50 = 13000.0 nM 4.89 Cytotoxicity against rat L6 cells after 72 hrs by Alamar blue assay 23517371

Literature References

PubMed DOI Target Context # Activities
23517371 10.1021/jm400009c No relevant target 2
23517371 10.1021/jm400009c Liver 1
23517371 10.1021/jm400009c L6 1
23517371 10.1021/jm400009c Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine