Compound Detail

CHEMBL299045

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CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=[N+]=[N-])c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL299045
Phase	Preclinical
Structure Type	MOL
InChI Key	CTABHCUZJBWUKN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

289.7

MW (Da)

3.47

ALogP

HBA

HBD

126.6

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL2363	IC50	6.48	6.48	330.0	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425	IC50	6.16	6.16	690.0	1
Dihydrofolate reductase CHEMBL1926	IC50	5.88	5.88	1330.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	330.0	nM	6.48	In vitro inhibitory concentration against rat liver dihydrofolate reductase	9191966
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	690.0	nM	6.16	Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase	9191966
Dihydrofolate reductase	IC50	=	1330.0	nM	5.88	In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate red...	9191966

PubMed	DOI	Target Context	# Activities
9191966	10.1021/jm970050n	Dihydrofolate reductase	2
9191966	10.1021/jm970050n	Bifunctional dihydrofolate reductase-thymidylate synthase	1
9191966	10.1021/jm970050n	Dihydrofolate reductase; P. carinii vs rat	1
9191966	10.1021/jm970050n	Unchecked	1

Data from ChEMBL 36 via Core Engine