Compound Detail

CHEMBL4588852

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Cl.Nc1nc(N)c(-c2ccccc2)c(CCCCOc2cccc(OCC(=O)O)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4588852
Phase	Preclinical
Structure Type	MOL
InChI Key	JABKJULQEYPFFQ-UHFFFAOYSA-N
Parent Compound	CHEMBL4594786
Active Moiety	CHEMBL4594786

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.5

MW (Da)

3.17

ALogP

HBA

HBD

133.6

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.3

IC50 1 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.3	9.14	0.5	2
Dihydrofolate reductase CHEMBL202	Ki	7.34	7.34	46.0	1
Plasmodium falciparum CHEMBL364	IC50	7.24	7.24	58.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.5	nM	9.3	Competitive inhibition of wild type Plasmodium falciparum dihydrofolate reductas...	31685330
Unchecked	Ki	=	1.04	nM	8.98	Competitive inhibition of Plasmodium falciparum dihydrofolate reductase N51I/C59...	31685330
Dihydrofolate reductase	Ki	=	45.97	nM	7.34	Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in ...	31685330
Plasmodium falciparum	IC50	=	58.0	nM	7.24	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