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Compound Detail

CHEMBL4071489

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N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(N2CCNCC2)n2c1nc1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071489
Phase Preclinical
Structure Type MOL
InChI Key KDZSPWXOHHFIMQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
4.45
ALogP
5
HBA
1
HBD
56.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18F3N5
MW 421.43
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.37

Activity Summary

IC50 2 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.36 5.94 440.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 440.0 nM 6.36 Anti-plasmodial activity against multidrug resistant Plasmodium falciparum K1 by... 28094524
Plasmodium falciparum IC50 = 3000.0 nM 5.52 Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum NF5... 28094524

Literature References

PubMed DOI Target Context # Activities
28094524 10.1021/acs.jmedchem.6b01641 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine