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

CHEMBL4100993

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
CCNCCNc1cc(-c2cccc(C(F)(F)F)c2)c(C#N)c2nc3ccccc3n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100993
Phase Preclinical
Structure Type MOL
InChI Key YEXQMIJZWWVQTI-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
5.07
ALogP
5
HBA
2
HBD
65.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20F3N5
MW 423.44
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.52

Activity Summary

IC50 5 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma mansoni
CHEMBL612893
 IC50 6.7 6.7 200.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.68 6.4867 210.0 3
CHO
CHEMBL613853
 IC50 5.23 5.23 5920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma mansoni IC50 = 200.0 nM 6.7 Antischistosomal activity against adult Schistosoma mansoni measured up to 72 hr... 33479649
Plasmodium falciparum IC50 = 210.0 nM 6.68 Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum NF5... 28094524
Plasmodium falciparum IC50 = 340.0 nM 6.47 Anti-plasmodial activity against multidrug resistant Plasmodium falciparum K1 by... 28094524
Plasmodium falciparum IC50 = 490.0 nM 6.31 Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum NF5... 28094524
CHO IC50 = 5920.0 nM 5.23 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
33479649 10.1039/D0MD00062K Schistosoma mansoni 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