Compound Detail

CHEMBL2113576

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O=S(=O)([O-])c1ccc(CCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2113576
Phase	Preclinical
Structure Type	MOL
InChI Key	YIYUNVYOOUQZRP-ZPXBPYQOSA-M
Parent Compound	CHEMBL2219600
Active Moiety	CHEMBL2219600

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.5

MW (Da)

-0.27

ALogP

HBA

HBD

179.9

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.21

IC50 1 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	6.21	6.21	610.0	2
Rattus norvegicus CHEMBL376	IC50	5.77	5.77	1700.0	1
Adenosine A2 receptor CHEMBL2094117	Ki	5.42	5.42	3840.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	610.0	nM	6.21	Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA	1433217
Adenosine receptor A1	Ki	=	610.0	nM	6.21	Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor	1433217
Rattus norvegicus	IC50	=	1700.0	nM	5.77	In vitro inhibition of synaptic potential in the hippocampal formation (synaptic...	1433217
Adenosine A2 receptor	Ki	=	3840.0	nM	5.42	Affinity for adenosine A2 receptor at rat striatal membrane using 5 nM [3H]CGS-2...	1433217

PubMed	DOI	Target Context	# Activities
1433217	10.1021/jm00100a020	Adenosine receptor A1	3
1433217	10.1021/jm00100a020	Adenosine A2 receptor	2
1433217	10.1021/jm00100a020	Rattus norvegicus	1
1433217	10.1021/jm00100a020	Adenosine receptors; A1 & A2	1

Data from ChEMBL 36 via Core Engine