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Compound Detail

CHEMBL4105454

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CCNCCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3cccc(Cl)c3n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4105454
Phase Preclinical
Structure Type MOL
InChI Key MHZQLOYEYOCMRE-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

457.9
MW (Da)
5.72
ALogP
5
HBA
2
HBD
65.2
PSA (Ų)
0.36
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 C23H19ClF3N5
MW 457.89
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.42

Activity Summary

IC50 4 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.85 6.715 140.0 2
Schistosoma mansoni
CHEMBL612893
 IC50 6.7 6.7 200.0 1
CHO
CHEMBL613853
 IC50 5.79 5.79 1630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 140.0 nM 6.85 Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum NF5... 28094524
Schistosoma mansoni IC50 = 200.0 nM 6.7 Antischistosomal activity against adult Schistosoma mansoni measured up to 72 hr... 33479649
Plasmodium falciparum IC50 = 260.0 nM 6.58 Anti-plasmodial activity against multidrug resistant Plasmodium falciparum K1 by... 28094524
CHO IC50 = 1630.0 nM 5.79 Cytotoxicity against CHO cells after by MTT assay 28094524

Literature References

PubMed DOI Target Context # Activities
28094524 10.1021/acs.jmedchem.6b01641 No relevant target 3
28094524 10.1021/acs.jmedchem.6b01641 Plasmodium berghei 3
28094524 10.1021/acs.jmedchem.6b01641 Plasmodium falciparum 2
28094524 10.1021/acs.jmedchem.6b01641 Liver 2
33479649 10.1039/D0MD00062K Schistosoma mansoni 2
28094524 10.1021/acs.jmedchem.6b01641 CHO 1
28094524 10.1021/acs.jmedchem.6b01641 Unchecked 1

Data from ChEMBL 36 via Core Engine