Compound Detail

CHEMBL278197

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Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL278197
Phase	Preclinical
Structure Type	MOL
InChI Key	UNENFDNBTZLJMG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

277.3

MW (Da)

1.62

ALogP

HBA

HBD

78.2

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL226	Ki	8.0	8.0	10.0	1
Adenosine receptor A1 CHEMBL4975	Ki	7.96	7.96	11.0	1
Adenosine receptor A2a CHEMBL251	Ki	7.31	7.31	49.0	1
Adenosine receptor A3 CHEMBL256	Ki	6.31	6.31	490.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	10.0	nM	8.0	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell...	16279775
Adenosine receptor A1	Ki	=	11.0	nM	7.96	Binding affinity towards adenosine A1 receptor of bovine brain membrane in prese...	10737748
Adenosine receptor A2a	Ki	=	49.0	nM	7.31	Binding affinity towards Adenosine A2A receptor of bovine striatal membrane usin...	10737748
Adenosine receptor A3	Ki	=	490.0	nM	6.31	Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed ...	21401121

PubMed	DOI	Target Context	# Activities
10737748	10.1021/jm991096e	Adenosine receptor A1	1
10737748	10.1021/jm991096e	Adenosine receptor A2a	1
10737748	10.1021/jm991096e	Adenosine receptor A3	1
16279775	10.1021/jm050407k	Adenosine receptor A1	1
21401121	10.1021/jm101328n	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine