Compound Detail

CHEMBL526134

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COc1ccc(-n2nc3c(NC(=O)c4ccncc4)nc4ccccc4n3c2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL526134
Phase	Preclinical
Structure Type	MOL
InChI Key	OTBVDTOGBXZBSN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.4

MW (Da)

2.69

ALogP

HBA

HBD

103.4

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	7.17	7.17	68.0	1
Adenosine receptor A1 CHEMBL4975	Ki	6.63	6.63	236.0	1
Adenosine receptor A2a CHEMBL251	Ki	6.4	6.4	397.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.11	6.11	779.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	68.0	nM	7.17	Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed ...	18468446
Adenosine receptor A1	Ki	=	236.0	nM	6.63	Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane	18468446
Adenosine receptor A2a	Ki	=	397.0	nM	6.4	Displacement of [125I]NECA from human cloned adenosine A2A receptor expressed in...	18468446
Adenosine receptor A1	Ki	=	779.0	nM	6.11	Displacement of [125I]DPCPX from human cloned adenosine A1 receptor expressed in...	18468446

PubMed	DOI	Target Context	# Activities
18468446	10.1016/j.bmc.2008.04.039	Adenosine receptor A1	2
18468446	10.1016/j.bmc.2008.04.039	Adenosine receptor A3	1
18468446	10.1016/j.bmc.2008.04.039	Adenosine receptor A2a	1
18468446	10.1016/j.bmc.2008.04.039	Unchecked	1

Data from ChEMBL 36 via Core Engine