Compound Detail

CHEMBL553449

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Cc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL553449
Phase	Preclinical
Structure Type	MOL
InChI Key	XCILVOURWDGPPK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.3

MW (Da)

2.56

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	7.42	7.42	38.0	1
Adenosine receptor A2b CHEMBL255	Ki	6.4	6.4	402.0	1
Adenosine receptor A3 CHEMBL256	Ki	5.82	5.82	1526.0	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	=	38.0	nM	7.42	Displacement of [3H]CGS21680 from human adenosine A1 receptor	19362836
Adenosine receptor A2b	Ki	=	402.0	nM	6.4	Binding affinity to adenosine A2B receptor	19362836
Adenosine receptor A3	Ki	=	1526.0	nM	5.82	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	Unchecked	2
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