Compound Detail

CHEMBL474121

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O=c1[nH]cnc2c([C@H]3N[C@@H](CO)[C@H](O)[C@@H]3O)c[nH]c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL474121
Phase	Preclinical
Structure Type	MOL
InChI Key	IWKXDMQDITUYRK-LBHYJYKWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

266.3

MW (Da)

-2.02

ALogP

HBA

HBD

134.3

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 5 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Purine nucleoside phosphorylase CHEMBL5648	Ki	9.05	8.4	0.9	2
Purine nucleoside phosphorylase CHEMBL4338	Ki	8.05	7.8233	9.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Purine nucleoside phosphorylase	Ki	=	0.9	nM	9.05	Inhibition of Plasmodium falciparum His-tagged PNP assessed as inhibitor constan...	30964283
Purine nucleoside phosphorylase	Ki	=	9.0	nM	8.05	Inhibition of human PNP assessed as inhibitor constant for enzyme-inhibitor-subs...	30964283
Purine nucleoside phosphorylase	Ki	=	12.0	nM	7.92	Inhibition of human PNP by xanthine-oxidase coupled assay	19170524
Purine nucleoside phosphorylase	Ki	=	18.0	nM	7.75	Inhibition of Plasmodium falciparum His-tagged PNP assessed as inhibitor constan...	30964283
Purine nucleoside phosphorylase	Ki	=	32.0	nM	7.5	Inhibition of human PNP assessed as inhibitor constant for enzyme-inhibitor comp...	30964283

PubMed	DOI	Target Context	# Activities
30964283	10.1021/acs.jmedchem.9b00182	Purine nucleoside phosphorylase	4
19170524	10.1021/jm801421q	Purine nucleoside phosphorylase	1

Data from ChEMBL 36 via Core Engine