Compound Detail

CHEMBL540448

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Cc1ccccc1CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL540448
Phase	Preclinical
Structure Type	MOL
InChI Key	WCFYDVIQAOFHDK-SCFUHWHPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.4

MW (Da)

1.04

ALogP

HBA

HBD

113.5

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.2

Ki 2 meas. best 7.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Equilibrative nucleoside transporter 1 CHEMBL1997	Ki	7.17	7.17	67.6	1
Adenosine kinase CHEMBL2982	Ki	5.82	5.82	1500.0	1
Equilibrative nucleoside transporter 1 CHEMBL1997	IC50	5.2	5.2	6309.6	1
Adenosine kinase CHEMBL2982	IC50	5.11	5.11	7691.3	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Equilibrative nucleoside transporter 1	Ki	=	67.61	nM	7.17	Inhibition of human ENT1	19091561
Adenosine kinase	Ki	=	1500.0	nM	5.82	Inhibition of Toxoplasma gondii adenosine kinase	-
Equilibrative nucleoside transporter 1	IC50	=	6309.57	nM	5.2	Binding affinity to ENT1 transporter	18289860
Adenosine kinase	IC50	=	7691.3	nM	5.11	Inhibition of Toxoplasma gondii adenosine kinase	-
Adenosine kinase	IC50	=	7700.0	nM	5.11	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
18289860	10.1016/j.bmc.2008.01.044	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