Compound Detail

CHEMBL4536176

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FC(F)(F)c1ccc2c(c1)nc(-c1ccccc1)n2CCCNc1ccnc2cc(Cl)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4536176
Phase	Preclinical
Structure Type	MOL
InChI Key	KHFXSECYPGIPJT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.9

MW (Da)

7.43

ALogP

HBA

HBD

42.7

PSA (Å²)

0.26

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	6.595	151.0	2
Hemozoin CHEMBL613898	IC50	4.8	4.8	16000.0	1
CHO CHEMBL613853	IC50	4.79	4.79	16160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	151.0	nM	6.82	Antiplasmodial activity against chloroquine-resistant asexual blood stage of Pla...	31301563
Plasmodium falciparum	IC50	=	431.0	nM	6.37	Antiplasmodial activity against chloroquine-sensitive asexual blood stage of Pla...	31301563
Hemozoin	IC50	=	16000.0	nM	4.8	Inhibition of beta-hematin formation assessed as reduction in hemozoin formation...	31301563
CHO	IC50	=	16160.0	nM	4.79	Cytotoxicity against CHO cells measured after 48 hrs by MTT assay	31301563

PubMed	DOI	Target Context	# Activities
31301563	10.1016/j.ejmech.2019.06.069	Mycobacterium tuberculosis	4
31301563	10.1016/j.ejmech.2019.06.069	Unchecked	3
31301563	10.1016/j.ejmech.2019.06.069	Plasmodium falciparum	2
31301563	10.1016/j.ejmech.2019.06.069	Hemozoin	2
31301563	10.1016/j.ejmech.2019.06.069	Plasmodium berghei	2
31301563	10.1016/j.ejmech.2019.06.069	CHO	1

Data from ChEMBL 36 via Core Engine