Compound Detail

CHEMBL430946

Enter ChEMBL ID:

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

OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL430946
Phase	Preclinical
Structure Type	MOL
InChI Key	MGCMVGTZTCDFSS-LSCFUAHRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.3

MW (Da)

1.49

ALogP

HBA

HBD

113.5

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.0

IC50 2 meas. best 4.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Equilibrative nucleoside transporter 1 CHEMBL1997	Ki	8.0	7.97	10.0	2
Adenosine kinase CHEMBL2982	Ki	5.12	5.12	7500.0	1
Adenosine kinase CHEMBL2982	IC50	4.84	4.84	14288.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Equilibrative nucleoside transporter 1	Ki	=	9.98	nM	8.0	Displacement of 5-(SAENTA)-X8-fluorescein from K562 cell nucleoside transporter	15081020
Equilibrative nucleoside transporter 1	Ki	=	11.48	nM	7.94	Inhibition of human ENT1	19091561
Adenosine kinase	Ki	=	7500.0	nM	5.12	Inhibition of Toxoplasma gondii adenosine kinase	-
Adenosine kinase	IC50	=	14288.94	nM	4.84	Inhibition of Toxoplasma gondii adenosine kinase	-
Adenosine kinase	IC50	=	14300.0	nM	4.84	Inhibition of Toxoplasma gondii adenosine kinase	-

PubMed	DOI	Target Context	# Activities
-	10.1007/s00044-011-9554-z	Adenosine kinase	3
15055998	10.1021/jm030537y	Adenosine kinase	1
15081020	10.1016/j.bmcl.2004.02.016	Equilibrative nucleoside transporter 1	1
19091561	10.1016/j.bmcl.2008.11.092	Equilibrative nucleoside transporter 1	1

Data from ChEMBL 36 via Core Engine