Compound Detail

CHEMBL468706

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Cc1cc(-c2nc(-c3ccc(OCC(C)C)c(C#N)c3)n[nH]2)ccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL468706
Phase	Preclinical
Structure Type	MOL
InChI Key	UDOYYHXXBQEVAJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.4

MW (Da)

3.75

ALogP

HBA

HBD

87.5

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.77

EC50 1 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Xanthine dehydrogenase/oxidase CHEMBL3649	EC50	7.77	7.77	17.0	1
Xanthine dehydrogenase/oxidase CHEMBL3649	IC50	4.77	4.77	17000.0	1

Parameter	Value	Units	Species
Cmax	50.09	nM	Rattus norvegicus
Cmax	13.5	nM	Rattus norvegicus
Cmax	13.5	nM	Rattus norvegicus
T1/2	0.37	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Xanthine dehydrogenase/oxidase	EC50	=	16.98	nM	7.77	Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formati...	29407989
Xanthine dehydrogenase/oxidase	IC50	=	17000.0	nM	4.77	Inhibition of bovine milk xanthine oxidoreductase	19027292

PubMed	DOI	Target Context	# Activities
19027292	10.1016/j.bmcl.2008.10.122	Rattus norvegicus	4
19783139	10.1016/j.bmcl.2009.08.091	Rattus norvegicus	2
19027292	10.1016/j.bmcl.2008.10.122	Xanthine dehydrogenase/oxidase	1
19027292	10.1016/j.bmcl.2008.10.122	Cytochrome P450 3A4	1
19783139	10.1016/j.bmcl.2009.08.091	Xanthine dehydrogenase/oxidase	1
29407989	10.1016/j.ejmech.2018.01.060	Xanthine dehydrogenase/oxidase	1
37974965	10.1039/d3md00316g	ADMET	1

Data from ChEMBL 36 via Core Engine