Compound Detail

CHEMBL2382314

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Nc1nc(N)c2cc(Nc3ccccc3)cnc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2382314
Phase	Preclinical
Structure Type	MOL
InChI Key	QRLDJBQAEOLLOW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

252.3

MW (Da)

1.93

ALogP

HBA

HBD

102.7

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL202	IC50	6.72	6.72	190.0	2
Unchecked CHEMBL612545	IC50	6.52	6.32	300.0	3
Dihydrofolate reductase CHEMBL2363	IC50	6.38	6.38	420.0	1
Dihydrofolate reductase CHEMBL1926	IC50	5.64	5.64	2300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	190.0	nM	6.72	Inhibition of human recombinant DHFR	23627352
Dihydrofolate reductase	IC50	=	190.0	nM	6.72	Inhibition of recombinant human DHFR assessed as reduction in consumption of NAD...	31176699
Unchecked	IC50	=	300.0	nM	6.52	Inhibition of Pneumocystis jirovecii recombinant DHFR	23627352
Unchecked	IC50	=	300.0	nM	6.52	Inhibition of Pneumocystis jirovecii DHFR expressed in Escherichia coli Rosetta-...	31176699
Dihydrofolate reductase	IC50	=	420.0	nM	6.38	Inhibition of rat liver DHFR	23627352
Unchecked	IC50	=	1200.0	nM	5.92	Inhibition of Mycobacterium avium DHFR	23627352
Dihydrofolate reductase	IC50	=	2300.0	nM	5.64	Inhibition of Pneumocystis carinii DHFR	23627352

PubMed	DOI	Target Context	# Activities
23627352	10.1021/jm400086g	Unchecked	5
23627352	10.1021/jm400086g	Dihydrofolate reductase	3
31176699	10.1016/j.bmcl.2019.06.004	Unchecked	2
31176699	10.1016/j.bmcl.2019.06.004	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine