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Compound Detail

CHEMBL4074246

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CCNCCNc1cc(-c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074246
Phase Preclinical
Structure Type MOL
InChI Key LNMFYNLCUQKGOQ-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

389.9
MW (Da)
4.70
ALogP
5
HBA
2
HBD
65.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20ClN5
MW 389.89
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.45

Activity Summary

IC50 5 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.37 6.2367 430.0 3
Schistosoma mansoni
CHEMBL612893
 IC50 5.61 5.61 2440.0 1
CHO
CHEMBL613853
 IC50 5.02 5.02 9600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 430.0 nM 6.37 Anti-plasmodial activity against multidrug resistant Plasmodium falciparum K1 by... 28094524
Plasmodium falciparum IC50 = 660.0 nM 6.18 Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum NF5... 28094524
Plasmodium falciparum IC50 = 690.0 nM 6.16 Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum NF5... 28094524
Schistosoma mansoni IC50 = 2440.0 nM 5.61 Antischistosomal activity against adult Schistosoma mansoni measured up to 72 hr... 33479649
CHO IC50 = 9600.0 nM 5.02 Cytotoxicity against CHO cells after by MTT assay 28094524

Literature References

PubMed DOI Target Context # Activities
33479649 10.1039/D0MD00062K Schistosoma mansoni 5
28094524 10.1021/acs.jmedchem.6b01641 Plasmodium falciparum 4
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