Compound Detail

CHEMBL4565928

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Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2ccccc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4565928
Phase	Preclinical
Structure Type	MOL
InChI Key	UBZXHBFFZRPMRT-UHFFFAOYSA-N
Parent Compound	CHEMBL4594905
Active Moiety	CHEMBL4594905

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.8

MW (Da)

3.97

ALogP

HBA

HBD

87.0

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.77

Ki 3 meas. best 9.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.62	9.28	0.2	2
Dihydrofolate reductase CHEMBL202	Ki	8.06	8.06	8.7	1
Plasmodium falciparum CHEMBL364	IC50	6.77	6.12	170.0	2
Vero CHEMBL391	IC50	6.33	6.33	470.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.24	nM	9.62	Competitive inhibition of wild type Plasmodium falciparum dihydrofolate reductas...	31685330
Unchecked	Ki	=	1.16	nM	8.94	Competitive inhibition of Plasmodium falciparum dihydrofolate reductase N51I/C59...	31685330
Dihydrofolate reductase	Ki	=	8.72	nM	8.06	Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in ...	31685330
Plasmodium falciparum	IC50	=	170.0	nM	6.77	Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er...	31685330
Vero	IC50	=	470.0	nM	6.33	Cytotoxicity against African green monkey Vero cells by sulforhodamine B assay	31685330
Plasmodium falciparum	IC50	=	3420.0	nM	5.47	Antimalarial activity against pyrimethamine-resistant Plasmodium falciparum V1/S...	31685330

PubMed	DOI	Target Context	# Activities
31685330	10.1016/j.bmc.2019.115158	Unchecked	13
31685330	10.1016/j.bmc.2019.115158	Plasmodium falciparum	4
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