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Compound Detail

CHEMBL2335616

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CCOC(=O)C1=C(C)N/C(=C/c2cn(-c3ccc(C(F)(F)F)cc3)nn2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2335616
Phase Preclinical
Structure Type MOL
InChI Key OKHXBQAPQMWYPR-RIYZIHGNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

392.3
MW (Da)
2.64
ALogP
7
HBA
1
HBD
86.1
PSA (Ų)
0.49
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 C18H15F3N4O3
MW 392.34
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.41

Activity Summary

EC50 2 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 5.68 5.68 2100.0 1
L6
CHEMBL614793
 EC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 2100.0 nM 5.68 Antimalarial activity against erythrocytic stage of chloroquine and pyrimethamin... 23517371
L6 EC50 = 14000.0 nM 4.85 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