Compound Detail

CHEMBL61387

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL61387
Phase	Preclinical
Structure Type	MOL
InChI Key	BPVJDWGCBDOOLG-LSCFUAHRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.9

MW (Da)

1.38

ALogP

HBA

HBD

113.5

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.85

IC50 2 meas. best 5.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Equilibrative nucleoside transporter 1 CHEMBL1997	Ki	7.85	7.84	14.2	2
Adenosine kinase CHEMBL2982	Ki	5.68	5.68	2100.0	1
Adenosine kinase CHEMBL2982	IC50	5.09	5.09	8109.6	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Equilibrative nucleoside transporter 1	Ki	=	14.23	nM	7.85	Displacement of 5-(SAENTA)-X8-fluorescein from K562 cell nucleoside transporter	15081020
Equilibrative nucleoside transporter 1	Ki	=	14.79	nM	7.83	Inhibition of human ENT1	19091561
Adenosine kinase	Ki	=	2100.0	nM	5.68	Inhibition of Toxoplasma gondii adenosine kinase	-
Adenosine kinase	IC50	=	8109.61	nM	5.09	Inhibition of Toxoplasma gondii adenosine kinase	-
Adenosine kinase	IC50	=	8110.0	nM	5.09	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