Compound Detail

CHEMBL515433

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Nc1nc2ncccc2n2c(=O)n(-c3ccc(F)cc3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL515433
Phase	Preclinical
Structure Type	MOL
InChI Key	BQGQSBDUMCBKES-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

296.3

MW (Da)

1.15

ALogP

HBA

HBD

91.1

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL4975	Ki	6.74	6.74	181.0	1
Adenosine receptor A3 CHEMBL256	Ki	6.31	6.31	490.0	2
Unchecked CHEMBL612545	Ki	5.82	5.82	1508.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	181.0	nM	6.74	Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 recep...	19301821
Adenosine receptor A3	Ki	=	490.0	nM	6.31	Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed ...	19301821
Adenosine receptor A3	Ki	=	490.0	nM	6.31	Antagonist activity at human adenosine A3 receptor	21511471
Unchecked	Ki	=	1508.0	nM	5.82	Displacement of [3H]CGS 21680 from bovine striatal membrane adenosine A2A recept...	19301821

PubMed	DOI	Target Context	# Activities
19301821	10.1021/jm8014876	Adenosine receptor A3	1
19301821	10.1021/jm8014876	Adenosine receptor A1	1
19301821	10.1021/jm8014876	Unchecked	1
21511471	10.1016/j.bmcl.2011.03.073	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine