Compound Detail

CHEMBL560904

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Nc1nc(C(=O)NCc2ccccc2Cl)cc(-c2ccco2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL560904
Phase	Preclinical
Structure Type	MOL
InChI Key	ZVWNHOGZGKJOCZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.8

MW (Da)

2.90

ALogP

HBA

HBD

94.0

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	8.59	8.59	2.6	1
Adenosine receptor A1 CHEMBL226	Ki	7.14	7.14	72.0	1
Adenosine receptor A2b CHEMBL255	Ki	6.86	6.86	137.0	1
Adenosine receptor A3 CHEMBL256	Ki	6.38	6.38	414.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	2.6	nM	8.59	Displacement of [3H]CGS21680 from human adenosine A2A receptor	19362836
Adenosine receptor A1	Ki	=	72.0	nM	7.14	Displacement of [3H]CGS21680 from human adenosine A1 receptor	19362836
Adenosine receptor A2b	Ki	=	137.0	nM	6.86	Binding affinity to adenosine A2B receptor	19362836
Adenosine receptor A3	Ki	=	414.0	nM	6.38	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	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