Compound Detail

CHEMBL514795

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CSC[C@H]1CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL514795
Phase	Preclinical
Structure Type	MOL
InChI Key	DBPWKRQKYPFTJB-ZJUUUORDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.4

MW (Da)

0.41

ALogP

HBA

HBD

85.0

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 10.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Purine nucleoside phosphorylase CHEMBL4338	Ki	10.71	10.068	0.0	5
S-methyl-5'-thioinosine phosphorylase CHEMBL3988593	Ki	9.47	9.47	0.3	1
Unchecked CHEMBL612545	Ki	9.47	9.285	0.3	2
Purine nucleoside phosphorylase CHEMBL5648	Ki	9.05	8.505	0.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Purine nucleoside phosphorylase	Ki	=	0.0196	nM	10.71	Equilibrium binding affinity to wild type human PNP	18778937
Purine nucleoside phosphorylase	Ki	=	0.07	nM	10.15	Inhibition of recombinant human PNP using inosine as substrate assessed as inhib...	26260335
Purine nucleoside phosphorylase	Ki	=	0.1	nM	10.0	Initial binding affinity to wild type human PNP	18778937
Purine nucleoside phosphorylase	Ki	=	0.11	nM	9.96	Initial binding affinity to human PNP His257Gly mutant	18778937
Purine nucleoside phosphorylase	Ki	=	0.3	nM	9.52	Inhibition of recombinant human PNP using inosine as substrate by xanthine oxida...	26260335
Unchecked	Ki	=	0.34	nM	9.47	Inhibition of Pseudomonas aeruginosa MTIP using MTI as substrate assessed as inh...	26260335
S-methyl-5'-thioinosine phosphorylase	Ki	=	0.34	nM	9.47	Inhibition Assay: Assays for slow-onset inhibitors were carried out by adding 1 ...	-
Unchecked	Ki	=	0.8	nM	9.1	Inhibition of Pseudomonas aeruginosa MTIP using MTI as substrate by xanthine oxi...	26260335
Purine nucleoside phosphorylase	Ki	=	0.9	nM	9.05	Inhibition of recombinant Plasmodium falciparum PNP using inosine as substrate a...	26260335
Purine nucleoside phosphorylase	Ki	=	11.0	nM	7.96	Inhibition of recombinant Plasmodium falciparum PNP using inosine as substrate b...	26260335

PubMed	DOI	Target Context	# Activities
18778937	10.1016/j.bmcl.2008.08.047	Purine nucleoside phosphorylase	6
26260335	10.1016/j.bmc.2015.07.059	Purine nucleoside phosphorylase	4
26260335	10.1016/j.bmc.2015.07.059	Unchecked	2
18778937	10.1016/j.bmcl.2008.08.047	Unchecked	1

Data from ChEMBL 36 via Core Engine