Compound Detail

CHEMBL3234324

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CCc1nc(N)nc(N)c1C#CC(C)c1cnc(-c2ccccc2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3234324
Phase	Preclinical
Structure Type	MOL
InChI Key	FCYRPFZYGSLEOV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.4

MW (Da)

2.82

ALogP

HBA

HBD

103.6

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.66	7.66	22.0	1
Dihydrofolate reductase CHEMBL2329	IC50	7.43	7.43	37.0	1
Dihydrofolate reductase CHEMBL202	IC50	6.75	6.75	180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	22.0	nM	7.66	Inhibition of Candida glabrata DHFR using dihydrofolate as substrate preincubate...	24568657
Dihydrofolate reductase	IC50	=	37.0	nM	7.43	Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubate...	24568657
Dihydrofolate reductase	IC50	=	180.0	nM	6.75	Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 min...	24568657

PubMed	DOI	Target Context	# Activities
24568657	10.1021/jm401916j	Unchecked	3
24568657	10.1021/jm401916j	Dihydrofolate reductase	2
24568657	10.1021/jm401916j	Nakaseomyces glabratus	1
24568657	10.1021/jm401916j	Candida albicans	1
24568657	10.1021/jm401916j	MCF10	1
24568657	10.1021/jm401916j	No relevant target	1

Data from ChEMBL 36 via Core Engine