Compound Detail

CHEMBL2382336

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CN(c1cc(F)c(F)c(F)c1)c1cnc2nc(N)nc(N)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2382336
Phase	Preclinical
Structure Type	MOL
InChI Key	RYXUPKGYPPPMSC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

320.3

MW (Da)

2.37

ALogP

HBA

HBD

94.0

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.38	8.1	4.2	3
Dihydrofolate reductase CHEMBL202	IC50	6.82	6.82	150.0	1
Dihydrofolate reductase CHEMBL1926	IC50	6.64	6.64	230.0	1
Dihydrofolate reductase CHEMBL2363	IC50	6.37	6.37	430.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4.2	nM	8.38	Inhibition of Pneumocystis jirovecii recombinant DHFR	23627352
Unchecked	IC50	=	4.2	nM	8.38	Inhibition of Pneumocystis jirovecii DHFR	25794791
Unchecked	IC50	=	29.0	nM	7.54	Inhibition of Mycobacterium avium DHFR	23627352
Dihydrofolate reductase	IC50	=	150.0	nM	6.82	Inhibition of human recombinant DHFR	23627352
Dihydrofolate reductase	IC50	=	230.0	nM	6.64	Inhibition of Pneumocystis carinii DHFR	23627352
Dihydrofolate reductase	IC50	=	430.0	nM	6.37	Inhibition of rat liver DHFR	23627352

PubMed	DOI	Target Context	# Activities
23627352	10.1021/jm400086g	Unchecked	6
23627352	10.1021/jm400086g	Dihydrofolate reductase	3
25794791	10.1016/j.ejmech.2015.03.029	Unchecked	1

Data from ChEMBL 36 via Core Engine