Compound Detail

CHEMBL462398

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CSCC(CO)NCc1c[nH]c2c(=O)[nH]cnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL462398
Phase	Preclinical
Structure Type	MOL
InChI Key	CHAYSRLWZZJIPO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

268.3

MW (Da)

0.06

ALogP

HBA

HBD

93.8

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 10.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
S-methyl-5'-thioinosine phosphorylase CHEMBL3988593	Ki	10.02	9.7267	0.1	3
Purine nucleoside phosphorylase CHEMBL4338	Ki	8.96	8.665	1.1	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
S-methyl-5'-thioinosine phosphorylase	Ki	=	0.096	nM	10.02	Inhibition Assay: Assays for slow-onset inhibitors were carried out by adding 1 ...	-
S-methyl-5'-thioinosine phosphorylase	Ki	=	0.096	nM	10.02	Inhibition Assay: Assays for slow-onset inhibitors were carried out by adding 1 ...	-
S-methyl-5'-thioinosine phosphorylase	Ki	=	0.72	nM	9.14	Inhibition Assay: Assays for slow-onset inhibitors were carried out by adding 1 ...	-
Purine nucleoside phosphorylase	Ki	=	1.1	nM	8.96	Initial binding affinity to human PNP His257Gly mutant	18778937
Purine nucleoside phosphorylase	Ki	=	4.3	nM	8.37	Initial binding affinity to wild type human PNP	18778937

PubMed	DOI	Target Context	# Activities
18778937	10.1016/j.bmcl.2008.08.047	Purine nucleoside phosphorylase	6
18778937	10.1016/j.bmcl.2008.08.047	Unchecked	1

Data from ChEMBL 36 via Core Engine