Compound Detail

CHEMBL2071038

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CCOC(=O)CN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2071038
Phase	Preclinical
Structure Type	MOL
InChI Key	HOZPVJIARMMPMI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.5

MW (Da)

1.42

ALogP

HBA

HBD

144.7

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.91

IC50 1 meas. best 7.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	7.91	7.91	12.2	1
Adenosine receptor A3 CHEMBL256	IC50	7.39	7.39	41.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.46	6.46	348.0	1
Adenosine receptor A2a CHEMBL251	Ki	5.96	5.96	1084.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	12.2	nM	7.91	Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in C...	22568637
Adenosine receptor A3	IC50	=	41.0	nM	7.39	Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess...	22568637
Adenosine receptor A1	Ki	=	348.0	nM	6.46	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell...	22568637
Adenosine receptor A2a	Ki	=	1084.0	nM	5.96	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO ...	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