Compound Detail

CHEMBL4447272

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Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCOc2cccc(OCC(=O)O)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4447272
Phase	Preclinical
Structure Type	MOL
InChI Key	MIVSNYLNKVLZGC-UHFFFAOYSA-N
Parent Compound	CHEMBL4595256
Active Moiety	CHEMBL4595256

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.9

MW (Da)

3.83

ALogP

HBA

HBD

133.6

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.43

IC50 2 meas. best 7.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.43	9.285	0.4	2
Dihydrofolate reductase CHEMBL202	Ki	7.87	7.87	13.4	1
Plasmodium falciparum CHEMBL364	IC50	7.37	6.61	43.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.37	nM	9.43	Competitive inhibition of wild type Plasmodium falciparum dihydrofolate reductas...	31685330
Unchecked	Ki	=	0.72	nM	9.14	Competitive inhibition of Plasmodium falciparum dihydrofolate reductase N51I/C59...	31685330
Dihydrofolate reductase	Ki	=	13.41	nM	7.87	Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in ...	31685330
Plasmodium falciparum	IC50	=	43.0	nM	7.37	Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er...	31685330
Plasmodium falciparum	IC50	=	1420.0	nM	5.85	Antimalarial activity against pyrimethamine-resistant Plasmodium falciparum V1/S...	31685330

PubMed	DOI	Target Context	# Activities
31685330	10.1016/j.bmc.2019.115158	Unchecked	9
31685330	10.1016/j.bmc.2019.115158	Plasmodium falciparum	6
31685330	10.1016/j.bmc.2019.115158	Dihydrofolate reductase	1
31685330	10.1016/j.bmc.2019.115158	Vero	1

Data from ChEMBL 36 via Core Engine