Compound Detail

CHEMBL321769

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Cc1ccc2c(O)cc(-c3cccc([N+](=O)[O-])c3)nc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL321769
Phase	Preclinical
Structure Type	MOL
InChI Key	QAVDYADXEMGPAB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

281.3

MW (Da)

3.22

ALogP

HBA

HBD

89.2

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL4975	Ki	7.82	7.82	15.0	1
Adenosine receptor A2a CHEMBL251	Ki	6.24	5.855	580.0	2
Adenosine receptor A1 CHEMBL226	Ki	5.66	5.66	2200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	15.0	nM	7.82	Binding affinity against adenosine A1 receptor in bovine cortical membranes usin...	15163184
Adenosine receptor A2a	Ki	=	580.0	nM	6.24	Binding affinity against adenosine A2 receptor in bovine striatal membranes usin...	15163184
Adenosine receptor A1	Ki	=	2200.0	nM	5.66	Binding affinity against adenosine A1 receptor in human cortical membranes using...	15163184
Adenosine receptor A2a	Ki	=	3400.0	nM	5.47	Binding affinity against adenosine A2 receptor in human striatal membranes using...	15163184

PubMed	DOI	Target Context	# Activities
15163184	10.1021/jm030977p	Adenosine receptor A1	2
15163184	10.1021/jm030977p	Adenosine receptor A2a	2
15163184	10.1021/jm030977p	Unchecked	1
15163184	10.1021/jm030977p	Adenosine receptors; A1 & A2	1

Data from ChEMBL 36 via Core Engine