Compound Detail

CHEMBL416537

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Cc1cccc(-n2nc3c(N)nc4ccccc4n3c2=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL416537
Phase	Preclinical
Structure Type	MOL
InChI Key	NTSOBNKXLPFPBT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.3

MW (Da)

1.92

ALogP

HBA

HBD

78.2

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	7.84	7.84	14.6	1
Adenosine receptor A1 CHEMBL226	Ki	7.7	7.7	19.9	1
Adenosine receptor A1 CHEMBL4975	Ki	7.7	7.7	20.0	1
Adenosine receptor A3 CHEMBL256	Ki	7.54	7.54	28.5	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	14.6	nM	7.84	Binding affinity towards Adenosine A2A receptor of bovine striatal membrane usin...	10737748
Adenosine receptor A1	Ki	=	20.0	nM	7.7	Binding affinity towards adenosine A1 receptor of bovine brain membrane in prese...	10737748
Adenosine receptor A1	Ki	=	19.95	nM	7.7	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell...	16279775
Adenosine receptor A3	Ki	=	28.5	nM	7.54	Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells i...	10737748
Adenosine receptor A3	Ki	=	28.5	nM	7.54	Antagonist activity at human adenosine A3 receptor	21511471

PubMed	DOI	Target Context	# Activities
10737748	10.1021/jm991096e	Adenosine receptor A1	1
10737748	10.1021/jm991096e	Adenosine receptor A2a	1
10737748	10.1021/jm991096e	Adenosine receptor A3	1
16279775	10.1021/jm050407k	Adenosine receptor A1	1
21511471	10.1016/j.bmcl.2011.03.073	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine