Compound Detail

CHEMBL4462726

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CCc1nc(N)nc(N)c1OCCCOc1ccc(-c2c(N)nc(N)nc2CC)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4462726
Phase	Preclinical
Structure Type	MOL
InChI Key	VSAKYGGFYNIPDW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

2.24

ALogP

HBA

HBD

174.1

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 9.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.46	8.762	0.3	5
Dihydrofolate reductase CHEMBL202	Ki	7.74	7.74	18.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.35	nM	9.46	Inhibition of Plasmodium falciparum TM4/8.2 wild type DHFR NCSI haplotype assess...	30613332
Unchecked	Ki	=	1.0	nM	9.0	Inhibition of Plasmodium falciparum W2 DHFR IRNI haplotype N51I/C59R/S108N tripl...	30613332
Unchecked	Ki	=	1.03	nM	8.99	Inhibition of Plasmodium falciparum K1CB1 DHFR NRNI haplotype C59R/S108N double ...	30613332
Unchecked	Ki	=	6.32	nM	8.2	Inhibition of Plasmodium falciparum CSL-2 DHFR NRNL haplotype C59R/S108N/I164L t...	30613332
Unchecked	Ki	=	6.96	nM	8.16	Inhibition of Plasmodium falciparum V1/S DHFR IRNL haplotype N51I/C59R/S108N/I16...	30613332
Dihydrofolate reductase	Ki	=	18.1	nM	7.74	Inhibition of human DHFR assessed as reduction in NADPH consumption by spectroph...	30613332

PubMed	DOI	Target Context	# Activities
30613332	10.1021/acsmedchemlett.8b00389	Unchecked	6
30613332	10.1021/acsmedchemlett.8b00389	Dihydrofolate reductase	1
30613332	10.1021/acsmedchemlett.8b00389	No relevant target	1

Data from ChEMBL 36 via Core Engine