Compound Detail

CHEMBL4441455

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4441455
Phase	Preclinical
Structure Type	MOL
InChI Key	FLVVTKPZIUFDBG-UHFFFAOYSA-N
Parent Compound	CHEMBL4596912
Active Moiety	CHEMBL4596912

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.4

MW (Da)

3.13

ALogP

HBA

HBD

133.6

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.83

IC50 2 meas. best 5.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.83	8.3	1.5	2
Dihydrofolate reductase CHEMBL202	Ki	6.25	6.25	555.5	1
Plasmodium falciparum CHEMBL364	IC50	5.28	4.895	5240.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	1.48	nM	8.83	Competitive inhibition of wild type Plasmodium falciparum dihydrofolate reductas...	31685330
Unchecked	Ki	=	17.08	nM	7.77	Competitive inhibition of Plasmodium falciparum dihydrofolate reductase N51I/C59...	31685330
Dihydrofolate reductase	Ki	=	555.55	nM	6.25	Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in ...	31685330
Plasmodium falciparum	IC50	=	5240.0	nM	5.28	Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er...	31685330
Plasmodium falciparum	IC50	=	31100.0	nM	4.51	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