Compound Detail

CHEMBL4079700

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CCNCCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3cccc(Br)c3n12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4079700
Phase	Preclinical
Structure Type	MOL
InChI Key	OWMVDUZGXGIKMH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

502.3

MW (Da)

5.83

ALogP

HBA

HBD

65.2

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.82	6.72	150.0	2
Schistosoma mansoni CHEMBL612893	IC50	6.7	6.7	200.0	1
CHO CHEMBL613853	IC50	5.81	5.81	1550.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	150.0	nM	6.82	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	=	240.0	nM	6.62	Anti-plasmodial activity against multidrug resistant Plasmodium falciparum K1 by...	28094524
CHO	IC50	=	1550.0	nM	5.81	Cytotoxicity against CHO cells after by MTT assay	28094524

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