Compound Detail

CHEMBL4461699

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Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOc2cccc(OCCCC(=O)O)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4461699
Phase	Preclinical
Structure Type	MOL
InChI Key	KROUHIYUJNRMOF-UHFFFAOYSA-N
Parent Compound	CHEMBL4596447
Active Moiety	CHEMBL4596447

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.9

MW (Da)

4.22

ALogP

HBA

HBD

133.6

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.36

IC50 2 meas. best 7.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.36	9.185	0.4	2
Dihydrofolate reductase CHEMBL202	Ki	7.71	7.71	19.6	1
Plasmodium falciparum CHEMBL364	IC50	7.31	6.835	49.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.44	nM	9.36	Competitive inhibition of wild type Plasmodium falciparum dihydrofolate reductas...	31685330
Unchecked	Ki	=	0.98	nM	9.01	Competitive inhibition of Plasmodium falciparum dihydrofolate reductase N51I/C59...	31685330
Dihydrofolate reductase	Ki	=	19.55	nM	7.71	Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in ...	31685330
Plasmodium falciparum	IC50	=	49.0	nM	7.31	Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er...	31685330
Plasmodium falciparum	IC50	=	440.0	nM	6.36	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	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