Compound Detail

CHEMBL210642

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COc1ccc(-n2nc3c(NC(C)=O)nc4c(N)cccc4n3c2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL210642
Phase	Preclinical
Structure Type	MOL
InChI Key	AJAKSDKKOWTRGD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.4

MW (Da)

1.58

ALogP

HBA

HBD

116.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	8.26	8.26	5.5	1
Adenosine receptor A1 CHEMBL4975	Ki	6.44	6.44	363.0	1
Adenosine receptor A2a CHEMBL251	Ki	5.96	5.96	1100.0	1
Adenosine receptor A1 CHEMBL226	Ki	5.57	5.57	2700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	5.5	nM	8.26	Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ...	16789747
Adenosine receptor A1	Ki	=	363.0	nM	6.44	Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes	16789747
Adenosine receptor A2a	Ki	=	1100.0	nM	5.96	Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell...	16789747
Adenosine receptor A1	Ki	=	2700.0	nM	5.57	Displacement of [3H]DPCPX from human adenosine A1 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

Data from ChEMBL 36 via Core Engine