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Compound Detail

CHEMBL2088685

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CN(C)C(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)c1nnnn1C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2088685
Phase Preclinical
Structure Type MOL
InChI Key SZMJVGJCALVYFM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
4.66
ALogP
6
HBA
0
HBD
59.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20F6N6
MW 446.40
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.34 5.34 4525.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 4525.0 nM 5.34 Antiplasmodial against chloroquine-rsistant Plasmodium falciparum K1 assessed as... 23064162

Literature References

PubMed DOI Target Context # Activities
23064162 10.1016/j.ejmech.2012.08.047 Mycobacterium tuberculosis 4
23064162 10.1016/j.ejmech.2012.08.047 Plasmodium falciparum 3
23064162 10.1016/j.ejmech.2012.08.047 No relevant target 1

Data from ChEMBL 36 via Core Engine