Compound Detail

CHEMBL209927

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O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)C(c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL209927
Phase	Preclinical
Structure Type	MOL
InChI Key	LIKNBEXRGCISBC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.5

MW (Da)

4.80

ALogP

HBA

HBD

81.3

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	9.09	9.09	0.8	1
Adenosine receptor A1 CHEMBL4975	Ki	7.99	7.99	10.2	1
Adenosine receptor A1 CHEMBL226	Ki	7.73	7.73	18.8	1
Adenosine receptor A2a CHEMBL251	Ki	5.94	5.94	1160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	0.81	nM	9.09	Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ...	16789747
Adenosine receptor A1	Ki	=	10.2	nM	7.99	Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes	16789747
Adenosine receptor A1	Ki	=	18.8	nM	7.73	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell...	16789747
Adenosine receptor A2a	Ki	=	1160.0	nM	5.94	Displacement of [3H]CGS 21680 from adenosine A2A receptor in bovine striatal mem...	16789747

PubMed	DOI	Target Context	# Activities
16789747	10.1021/jm060373w	Adenosine receptor A2a	2
16789747	10.1021/jm060373w	Adenosine receptor A1	2
16789747	10.1021/jm060373w	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine