Compound Detail

CHEMBL473650

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O=C(Nc1nc2ncccc2n2c(=O)n(-c3ccccc3)nc12)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL473650
Phase	Preclinical
Structure Type	MOL
InChI Key	AAGFKZWKWAMJNP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.4

MW (Da)

2.68

ALogP

HBA

HBD

94.2

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	7.15	7.15	70.3	2
Adenosine receptor A1 CHEMBL4975	Ki	6.82	6.82	152.0	1
Adenosine receptor A2a CHEMBL251	Ki	5.65	5.65	2240.0	1
Unchecked CHEMBL612545	Ki	5.15	5.15	7100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	70.3	nM	7.15	Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed ...	19301821
Adenosine receptor A3	Ki	=	70.3	nM	7.15	Antagonist activity at human adenosine A3 receptor	21511471
Adenosine receptor A1	Ki	=	152.0	nM	6.82	Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 recep...	19301821
Adenosine receptor A2a	Ki	=	2240.0	nM	5.65	Displacement of [3H]NECA from human cloned adenosine A2A receptor expressed in C...	19301821
Unchecked	Ki	=	7100.0	nM	5.15	Displacement of [3H]CGS 21680 from bovine striatal membrane adenosine A2A recept...	19301821

PubMed	DOI	Target Context	# Activities
19301821	10.1021/jm8014876	Adenosine receptor A1	2
19301821	10.1021/jm8014876	Adenosine receptor A3	1
19301821	10.1021/jm8014876	Adenosine receptor A2a	1
19301821	10.1021/jm8014876	Unchecked	1
21511471	10.1016/j.bmcl.2011.03.073	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine