Compound Detail

CHEMBL3310952

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O=C(N/N=C/c1ccc(O)c(O)c1)c1ccncc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3310952
Phase	Preclinical
Structure Type	MOL
InChI Key	FDFDWHTXHDGTDI-OVCLIPMQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

257.2

MW (Da)

1.26

ALogP

HBA

HBD

94.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.21

Ki 1 meas. best 6.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Xanthine dehydrogenase/oxidase CHEMBL3649	Ki	6.09	6.09	820.0	1
No relevant target CHEMBL2362975	IC50	5.21	5.21	6100.0	1
Xanthine dehydrogenase/oxidase CHEMBL3649	IC50	4.91	4.91	12400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Xanthine dehydrogenase/oxidase	Ki	=	820.0	nM	6.09	Competitive inhibition of bovine xanthine oxidase using varying levels of xanthi...	28302506
No relevant target	IC50	=	6100.0	nM	5.21	Antioxidant activity assessed as DPPH radical scavenging activity by UV-Visible ...	24924425
Xanthine dehydrogenase/oxidase	IC50	=	12400.0	nM	4.91	Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated f...	28302506

PubMed	DOI	Target Context	# Activities
24924425	10.1016/j.bmc.2014.05.034	No relevant target	3
28302506	10.1016/j.bmc.2017.02.044	Rattus norvegicus	3
24924425	10.1016/j.bmc.2014.05.034	NON-PROTEIN TARGET	2
28302506	10.1016/j.bmc.2017.02.044	Xanthine dehydrogenase/oxidase	2

Data from ChEMBL 36 via Core Engine