Compound Detail

CHEMBL3617316

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O=C(O)c1cn2cnnc2nc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3617316
Phase	Preclinical
Structure Type	MOL
InChI Key	XUWOCPJRQIPGIJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

180.1

MW (Da)

-0.47

ALogP

HBA

HBD

100.6

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 4.82

IC50 1 meas. best 4.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D-aspartate oxidase CHEMBL5887	Ki	4.82	4.82	15100.0	1
D-aspartate oxidase CHEMBL3616357	Ki	4.49	4.49	32600.0	1
D-aspartate oxidase CHEMBL3616356	Ki	4.18	4.18	65900.0	1
D-aspartate oxidase CHEMBL5887	IC50	4.06	4.06	87100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D-aspartate oxidase	Ki	=	15100.0	nM	4.82	Binding affinity to human recombinant DDO	26322531
D-aspartate oxidase	Ki	=	32600.0	nM	4.49	Inhibition of mouse recombinant DDO using D-Asp	26322531
D-aspartate oxidase	Ki	=	65900.0	nM	4.18	Inhibition of rat recombinant DDO using D-Asp	26322531
D-aspartate oxidase	IC50	=	87100.0	nM	4.06	Inhibition of human recombinant DDO expressed in Escherichia coli BL21(DE3) usin...	26322531

PubMed	DOI	Target Context	# Activities
26322531	10.1021/acs.jmedchem.5b00871	D-aspartate oxidase	8
26322531	10.1021/acs.jmedchem.5b00871	HeLa	2
26322531	10.1021/acs.jmedchem.5b00871	D-amino-acid oxidase	1

Data from ChEMBL 36 via Core Engine