Compound Detail

CHEMBL104999

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Cc1ccc2c(O)cc(-c3ccc(N)cc3)nc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL104999
Phase	Preclinical
Structure Type	MOL
InChI Key	CZXAHGMAYCNGTM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

251.3

MW (Da)

2.89

ALogP

HBA

HBD

72.0

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL226	Ki	8.2	7.12	6.3	2
Adenosine receptor A1 CHEMBL4975	Ki	8.17	8.17	6.8	1
Adenosine receptor A2a CHEMBL251	Ki	6.96	6.63	110.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	6.31	nM	8.2	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell...	16279775
Adenosine receptor A1	Ki	=	6.8	nM	8.17	Binding affinity against adenosine A1 receptor in bovine cortical membranes usin...	15163184
Adenosine receptor A2a	Ki	=	110.0	nM	6.96	Binding affinity against adenosine A2 receptor in human striatal membranes using...	15163184
Adenosine receptor A2a	Ki	=	500.0	nM	6.3	Binding affinity against adenosine A2 receptor in bovine striatal membranes usin...	15163184
Adenosine receptor A1	Ki	=	910.0	nM	6.04	Binding affinity against adenosine A1 receptor in human cortical 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
16279775	10.1021/jm050407k	Adenosine receptor A1	1

Data from ChEMBL 36 via Core Engine