Compound Detail

CHEMBL4459356

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Cl.Nc1nc(N)c(-c2ccccc2)c(COc2cccc(OCC(=O)O)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4459356
Phase	Preclinical
Structure Type	MOL
InChI Key	YSECILIGZCZAHZ-UHFFFAOYSA-N
Parent Compound	CHEMBL4595134
Active Moiety	CHEMBL4595134

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.4

MW (Da)

2.35

ALogP

HBA

HBD

133.6

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.99

IC50 1 meas. best 4.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.99	8.275	1.0	2
Dihydrofolate reductase CHEMBL202	Ki	6.29	6.29	508.9	1
Plasmodium falciparum CHEMBL364	IC50	4.28	4.28	52600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	1.02	nM	8.99	Competitive inhibition of wild type Plasmodium falciparum dihydrofolate reductas...	31685330
Unchecked	Ki	=	27.48	nM	7.56	Competitive inhibition of Plasmodium falciparum dihydrofolate reductase N51I/C59...	31685330
Dihydrofolate reductase	Ki	=	508.88	nM	6.29	Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in ...	31685330
Plasmodium falciparum	IC50	=	52600.0	nM	4.28	Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er...	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