Compound Detail

CHEMBL2070883

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C=CCN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2070883
Phase	Preclinical
Structure Type	MOL
InChI Key	SHEGXBQWTASRIG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.5

MW (Da)

2.04

ALogP

HBA

HBD

118.4

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.29

IC50 1 meas. best 6.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	7.29	7.29	51.0	1
Adenosine receptor A3 CHEMBL256	IC50	6.67	6.67	212.0	1
Adenosine receptor A2a CHEMBL251	Ki	5.85	5.85	1423.0	1
Adenosine receptor A1 CHEMBL226	Ki	5.47	5.47	3357.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	51.0	nM	7.29	Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in C...	22568637
Adenosine receptor A3	IC50	=	212.0	nM	6.67	Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess...	22568637
Adenosine receptor A2a	Ki	=	1423.0	nM	5.85	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO ...	22568637
Adenosine receptor A1	Ki	=	3357.0	nM	5.47	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell...	22568637

PubMed	DOI	Target Context	# Activities
22568637	10.1021/jm300323t	Adenosine receptor A3	2
22568637	10.1021/jm300323t	Adenosine receptor A1	1
22568637	10.1021/jm300323t	Adenosine receptor A2a	1
22568637	10.1021/jm300323t	Adenosine receptor A2b	1

Data from ChEMBL 36 via Core Engine