Compound Detail

CHEMBL557084

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Nc1nc(C(=O)NCc2ccccc2F)cc(-c2ccco2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL557084
Phase	Preclinical
Structure Type	MOL
InChI Key	ZDZMRYFYFIQSFZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.3

MW (Da)

2.39

ALogP

HBA

HBD

94.0

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	8.46	8.46	3.5	1
Adenosine receptor A1 CHEMBL226	Ki	7.27	7.27	54.0	1
Adenosine receptor A2b CHEMBL255	Ki	7.17	7.17	67.0	1
Adenosine receptor A3 CHEMBL256	Ki	6.47	6.47	335.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	3.5	nM	8.46	Displacement of [3H]CGS21680 from human adenosine A2A receptor	19362836
Adenosine receptor A1	Ki	=	54.0	nM	7.27	Displacement of [3H]CGS21680 from human adenosine A1 receptor	19362836
Adenosine receptor A2b	Ki	=	67.0	nM	7.17	Binding affinity to adenosine A2B receptor	19362836
Adenosine receptor A3	Ki	=	335.0	nM	6.47	Binding affinity to adenosine A3 receptor	19362836

PubMed	DOI	Target Context	# Activities
19362836	10.1016/j.bmcl.2009.03.142	Adenosine receptor A2a	3
19362836	10.1016/j.bmcl.2009.03.142	Adenosine receptor A1	1
19362836	10.1016/j.bmcl.2009.03.142	Unchecked	1
19362836	10.1016/j.bmcl.2009.03.142	Adenosine receptor A2b	1
19362836	10.1016/j.bmcl.2009.03.142	Adenosine receptor A3	1
19362836	10.1016/j.bmcl.2009.03.142	Mus musculus	1

Data from ChEMBL 36 via Core Engine