Compound Detail

CHEMBL259105

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Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3)cc2n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL259105
Phase	Preclinical
Structure Type	MOL
InChI Key	XICBEZUAIRPALD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.5

MW (Da)

2.20

ALogP

HBA

HBD

89.3

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.06

Kd 2 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2b CHEMBL255	Ki	8.06	8.06	8.7	1
Unchecked CHEMBL612545	Kd	7.89	7.89	12.9	1
Adenosine receptor A1 CHEMBL226	Ki	6.44	6.44	363.1	1
Adenosine receptor A2a CHEMBL251	Ki	6.37	6.37	426.6	1
Adenosine receptor A2a CHEMBL302	Kd	6.3	6.3	501.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2b	Ki	=	8.71	nM	8.06	Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ...	18226909
Unchecked	Kd	=	12.88	nM	7.89	Antagonist activity at adenosine A2B receptor in guinea pig thoracic aorta smoot...	18226909
Adenosine receptor A1	Ki	=	363.08	nM	6.44	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell...	18226909
Adenosine receptor A2a	Ki	=	426.58	nM	6.37	Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO...	18226909
Adenosine receptor A2a	Kd	=	501.19	nM	6.3	Antagonist activity at adenosine A2A receptor in Sprague-Dawley rat aorta smooth...	18226909

PubMed	DOI	Target Context	# Activities
18226909	10.1016/j.bmc.2008.01.002	Adenosine receptor A2a	3
18226909	10.1016/j.bmc.2008.01.002	Adenosine receptor A2b	2
18226909	10.1016/j.bmc.2008.01.002	Unchecked	2
18226909	10.1016/j.bmc.2008.01.002	Adenosine receptor A1	1
18226909	10.1016/j.bmc.2008.01.002	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine