Compound Detail

CHEMBL79460

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Nc1nc(O)c2[nH]cc(C(CC(=O)O)c3ccccc3)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL79460
Phase	Preclinical
Structure Type	MOL
InChI Key	VEDWLJMIJINPSJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

298.3

MW (Da)

1.85

ALogP

HBA

HBD

125.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.89

Ki 2 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Purine nucleoside phosphorylase CHEMBL2935	Ki	8.05	7.63	9.0	2
Purine nucleoside phosphorylase CHEMBL4338	IC50	7.89	7.31	13.0	2
Purine nucleoside phosphorylase CHEMBL2935	IC50	7.33	7.33	46.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Purine nucleoside phosphorylase	Ki	=	9.0	nM	8.05	Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us...	10395483
Purine nucleoside phosphorylase	IC50	=	13.0	nM	7.89	Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4	8254607
Purine nucleoside phosphorylase	IC50	=	46.8	nM	7.33	Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us...	10395483
Purine nucleoside phosphorylase	Ki	=	61.0	nM	7.21	Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) us...	10395483
Purine nucleoside phosphorylase	IC50	=	187.0	nM	6.73	Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4	8254607

PubMed	DOI	Target Context	# Activities
10395483	10.1021/jm990037y	Purine nucleoside phosphorylase	5
8254607	10.1021/jm00076a004	Purine nucleoside phosphorylase	3

Data from ChEMBL 36 via Core Engine