Compound Detail

CHEMBL209943

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COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4ccccc4n3c2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL209943
Phase	Preclinical
Structure Type	MOL
InChI Key	URGSNTSTFBCWKA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.4

MW (Da)

3.29

ALogP

HBA

HBD

90.5

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	8.54	8.54	2.9	2
Adenosine receptor A1 CHEMBL4975	Ki	6.0	6.0	1010.0	1
Adenosine receptor A2a CHEMBL251	Ki	5.45	5.45	3585.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	2.9	nM	8.54	Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ...	16789747
Adenosine receptor A3	Ki	=	2.9	nM	8.54	Antagonist activity at human adenosine A3 receptor	21511471
Adenosine receptor A1	Ki	=	1010.0	nM	6.0	Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes	16789747
Adenosine receptor A2a	Ki	=	3585.0	nM	5.45	Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell...	16789747

PubMed	DOI	Target Context	# Activities
16789747	10.1021/jm060373w	Adenosine receptor A2a	2
16789747	10.1021/jm060373w	Adenosine receptor A1	2
16789747	10.1021/jm060373w	Adenosine receptor A3	1
21511471	10.1016/j.bmcl.2011.03.073	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine