Compound Detail

CHEMBL473839

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O=C(Cc1ccccc1)Nc1nc2ncccc2n2c(=O)n(-c3ccccc3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL473839
Phase	Preclinical
Structure Type	MOL
InChI Key	PWWAJFDRORIJNJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.4

MW (Da)

2.61

ALogP

HBA

HBD

94.2

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL4975	Ki	8.15	8.15	7.2	1
Adenosine receptor A3 CHEMBL256	Ki	7.93	7.93	11.7	1
Adenosine receptor A2a CHEMBL251	Ki	6.68	6.68	208.0	1
Unchecked CHEMBL612545	Ki	6.38	6.38	414.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	7.15	nM	8.15	Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 recep...	19301821
Adenosine receptor A3	Ki	=	11.7	nM	7.93	Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed ...	19301821
Adenosine receptor A2a	Ki	=	208.0	nM	6.68	Displacement of [3H]NECA from human cloned adenosine A2A receptor expressed in C...	19301821
Unchecked	Ki	=	414.0	nM	6.38	Displacement of [3H]CGS 21680 from bovine striatal membrane adenosine A2A recept...	19301821

PubMed	DOI	Target Context	# Activities
19301821	10.1021/jm8014876	Adenosine receptor A1	2
19301821	10.1021/jm8014876	Adenosine receptor A3	1
19301821	10.1021/jm8014876	Adenosine receptor A2a	1
19301821	10.1021/jm8014876	Unchecked	1

Data from ChEMBL 36 via Core Engine