Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4079203

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NC2CCNCC2)n2c1nc1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079203
Phase Preclinical
Structure Type MOL
InChI Key OEEWYCBPMMFOGQ-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
5.21
ALogP
5
HBA
2
HBD
65.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20F3N5
MW 435.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.28

Activity Summary

IC50 5 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.44 6.1567 360.0 3
Plasmodium berghei
CHEMBL612653
 IC50 5.48 5.48 3310.0 1
CHO
CHEMBL613853
 IC50 4.78 4.78 16500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 360.0 nM 6.44 Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum NF5... 28094524
Plasmodium falciparum IC50 = 820.0 nM 6.09 Anti-plasmodial activity against multidrug resistant Plasmodium falciparum K1 by... 28094524
Plasmodium falciparum IC50 = 1160.0 nM 5.94 Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum NF5... 28094524
Plasmodium berghei IC50 = 3310.0 nM 5.48 Antimalarial activity against GFP-fused Plasmodium berghei ANKA liver stage infe... 28094524
CHO IC50 = 16500.0 nM 4.78 Cytotoxicity against CHO cells after by MTT assay 28094524

Literature References

PubMed DOI Target Context # Activities
28094524 10.1021/acs.jmedchem.6b01641 Plasmodium falciparum 4
28094524 10.1021/acs.jmedchem.6b01641 Liver 2
28094524 10.1021/acs.jmedchem.6b01641 Plasmodium berghei 2
28094524 10.1021/acs.jmedchem.6b01641 CHO 1
28094524 10.1021/acs.jmedchem.6b01641 Unchecked 1
28094524 10.1021/acs.jmedchem.6b01641 Huh-7 1

Data from ChEMBL 36 via Core Engine