Compound Detail

CHEMBL211183

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Nc1cccc2c1nc(NC(=O)c1ccccc1)c1nn(-c3ccccc3)c(=O)n12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL211183
Phase	Preclinical
Structure Type	MOL
InChI Key	UNGYPXFMYYJLOR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.4

MW (Da)

2.87

ALogP

HBA

HBD

107.3

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	7.66	7.66	22.0	1
Adenosine receptor A1 CHEMBL4975	Ki	7.38	7.38	42.0	1
Adenosine receptor A1 CHEMBL226	Ki	7.01	7.01	98.0	1
Adenosine receptor A2a CHEMBL251	Ki	5.31	5.31	4850.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	22.0	nM	7.66	Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ...	16789747
Adenosine receptor A1	Ki	=	42.0	nM	7.38	Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes	16789747
Adenosine receptor A1	Ki	=	98.0	nM	7.01	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell...	16789747
Adenosine receptor A2a	Ki	=	4850.0	nM	5.31	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

Data from ChEMBL 36 via Core Engine