Compound Detail

CHEMBL332969

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O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc(O)cc3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL332969
Phase	Preclinical
Structure Type	MOL
InChI Key	KHGCQSCIWKUGDL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.3

MW (Da)

1.03

ALogP

HBA

HBD

92.4

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL4975	Ki	7.51	7.51	30.6	1
Adenosine receptor A3 CHEMBL256	Ki	7.33	7.33	47.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.78	6.78	168.0	1
Adenosine receptor A2a CHEMBL251	Ki	5.17	5.17	6800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	30.6	nM	7.51	Binding affinity against adenosine A1 receptor in bovine brain membranes by [3H]...	15214785
Adenosine receptor A3	Ki	=	47.0	nM	7.33	Binding affinity against human adenosine A3 receptor expressed in CHO cells by [...	15214785
Adenosine receptor A1	Ki	=	168.0	nM	6.78	Binding affinity against human adenosine A1 receptor expressed in CHO cells usin...	15214785
Adenosine receptor A2a	Ki	=	6800.0	nM	5.17	Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal m...	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

Data from ChEMBL 36 via Core Engine