Compound Detail

CHEMBL4167122

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N#Cc1ccc(N2CCC(NCCC(O)c3ccc(F)c4ccccc34)CC2)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4167122
Phase	Preclinical
Structure Type	MOL
InChI Key	DYDWJWSJUFJICP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

437.9

MW (Da)

5.19

ALogP

HBA

HBD

59.3

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.05	6.89	90.0	4
Plasmodium berghei CHEMBL612653	IC50	5.47	5.47	3410.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	90.0	nM	7.05	Antiplasmodial activity against multidrug-resistant Plasmodium falciparum FCR-3 ...	29754074
Plasmodium falciparum	IC50	=	120.0	nM	6.92	Antiplasmodial activity against Plasmodium falciparum D6 after 72 hrs by MSF ass...	29754074
Plasmodium falciparum	IC50	=	150.0	nM	6.82	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ...	29754074
Plasmodium falciparum	IC50	=	170.0	nM	6.77	Antiplasmodial activity against multidrug-resistant Plasmodium falciparum C235 a...	29754074
Plasmodium berghei	IC50	=	3410.0	nM	5.47	Antiplasmodial activity against GFP-fused Plasmodium berghei sporozoites infecte...	29754074

PubMed	DOI	Target Context	# Activities
29754074	10.1016/j.ejmech.2018.04.038	Salmonella typhimurium	38
29754074	10.1016/j.ejmech.2018.04.038	Plasmodium falciparum	5
29754074	10.1016/j.ejmech.2018.04.038	Unchecked	5
29754074	10.1016/j.ejmech.2018.04.038	Plasmodium berghei	3
29754074	10.1016/j.ejmech.2018.04.038	HSP90	2
29754074	10.1016/j.ejmech.2018.04.038	Hepatocyte	1

Data from ChEMBL 36 via Core Engine