Compound Detail

CHEMBL2092765

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COc1ccc2c(c1)CCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2092765
Phase	Preclinical
Structure Type	MOL
InChI Key	ITGWXDBMFNCXMU-UEXBNONGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.4

MW (Da)

0.55

ALogP

HBA

HBD

134.8

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	7.38	7.0767	41.7	3
Adenosine A2 receptor CHEMBL2094117	Ki	5.84	5.25	1450.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	41.7	nM	7.38	Binding affinity towards adenosine A1 receptor	2002448
Adenosine receptor A1	Ki	=	59.5	nM	7.22	Binding affinity towards adenosine A1 receptor	2002448
Adenosine receptor A1	Ki	=	236.0	nM	6.63	Binding affinity towards adenosine A1 receptor	2002448
Adenosine A2 receptor	Ki	=	1450.0	nM	5.84	Binding affinity towards adenosine A2 receptor	2002448
Adenosine A2 receptor	Ki	=	4350.0	nM	5.36	Binding affinity towards adenosine A2 receptor	2002448
Adenosine A2 receptor	Ki	=	28260.0	nM	4.55	Binding affinity towards adenosine A2 receptor	2002448

PubMed	DOI	Target Context	# Activities
2002448	10.1021/jm00107a025	Rattus norvegicus	6
2002448	10.1021/jm00107a025	Adenosine receptor A1	3
2002448	10.1021/jm00107a025	Adenosine A2 receptor	3
2002448	10.1021/jm00107a025	Adenosine receptors; A1 & A2	3
-	10.1007/s00044-010-9478-z	Unchecked	1

Data from ChEMBL 36 via Core Engine