Compound Detail

CHEMBL421420

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Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL421420
Phase	Preclinical
Structure Type	MOL
InChI Key	BZBZJCKGVWMYNE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.3

MW (Da)

1.52

ALogP

HBA

HBD

121.3

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	8.32	8.32	4.8	2
Adenosine receptor A2a CHEMBL251	Ki	7.12	7.12	75.8	1
Adenosine receptor A1 CHEMBL4975	Ki	7.09	7.09	82.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.06	6.06	870.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	4.75	nM	8.32	Binding affinity against human adenosine A3 receptor expressed in CHO cells by [...	15214785
Adenosine receptor A3	Ki	=	4.75	nM	8.32	Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed ...	19301821
Adenosine receptor A2a	Ki	=	75.8	nM	7.12	Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal m...	15214785
Adenosine receptor A1	Ki	=	82.0	nM	7.09	Binding affinity against adenosine A1 receptor in bovine brain membranes by [3H]...	15214785
Adenosine receptor A1	Ki	=	870.0	nM	6.06	Binding affinity against human adenosine A1 receptor expressed in CHO cells usin...	15214785

PubMed	DOI	Target Context	# Activities
15214785	10.1021/jm031136l	Adenosine receptor A1	2
15214785	10.1021/jm031136l	Adenosine receptor A2a	1
15214785	10.1021/jm031136l	Adenosine receptor A3	1
15993066	10.1016/j.bmcl.2005.05.051	Adenosine receptor A3	1
19301821	10.1021/jm8014876	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine