Compound Detail

CHEMBL3234323

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CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C)cc2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3234323
Phase	Preclinical
Structure Type	MOL
InChI Key	FYUXYDHCNIKHKD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.5

MW (Da)

3.73

ALogP

HBA

HBD

90.7

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.57	7.57	27.0	1
Dihydrofolate reductase CHEMBL2329	IC50	7.31	7.31	49.0	1
Dihydrofolate reductase CHEMBL202	IC50	6.2	6.2	625.0	1
MCF10 CHEMBL613878	IC50	4.1	4.1	80000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	27.0	nM	7.57	Inhibition of Candida glabrata DHFR using dihydrofolate as substrate preincubate...	24568657
Dihydrofolate reductase	IC50	=	49.0	nM	7.31	Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubate...	24568657
Dihydrofolate reductase	IC50	=	625.0	nM	6.2	Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 min...	24568657
MCF10	IC50	=	80000.0	nM	4.1	Cytotoxicity against human MCF10 cells	24568657

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

Data from ChEMBL 36 via Core Engine