Compound Detail

CHEMBL2093997

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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H](CC)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2093997
Phase	Preclinical
Structure Type	MOL
InChI Key	VCUQGOSHXYKVAK-YKQMIWISSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.5

MW (Da)

1.01

ALogP

HBA

HBD

134.4

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 9.44

IC50 1 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Canis familiaris CHEMBL373	EC50	9.44	9.44	0.4	1
Adenosine receptor A1 CHEMBL318	IC50	7.58	7.58	26.0	1
Adenosine A2 receptor CHEMBL2094257	EC50	5.54	5.54	2900.0	1
Adenosine A2 receptor CHEMBL2094117	EC50	5.44	5.44	3600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Canis familiaris	EC50	=	0.36	nM	9.44	Coronary vasoactivity in dogs	3018244
Adenosine receptor A1	IC50	=	26.0	nM	7.58	Potency against rat brain adenosine A1 receptor	3018244
Adenosine A2 receptor	EC50	=	2900.0	nM	5.54	Potency against human platelet A2 adenosine receptor	3018244
Adenosine A2 receptor	EC50	=	3600.0	nM	5.44	Potency against PC12 cell A2 adenosine receptor by adenylate cyclase activation	3018244

PubMed	DOI	Target Context	# Activities
3018244	10.1021/jm00159a020	Adenosine A2 receptor	2
3018244	10.1021/jm00159a020	Canis familiaris	1
3018244	10.1021/jm00159a020	Adenosine receptor A1	1

Data from ChEMBL 36 via Core Engine