Compound Detail

CHEMBL310557

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CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCc2ccc(N)cc2)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL310557
Phase	Preclinical
Structure Type	MOL
InChI Key	HIGUCTFSOVUIFC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

381.5

MW (Da)

2.78

ALogP

HBA

HBD

98.7

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL4975	Ki	9.64	9.64	0.2	1
Adenosine receptor A1 CHEMBL2304404	Ki	8.25	8.25	5.6	1
Adenosine A2 receptor CHEMBL2094117	Ki	6.37	6.37	430.0	1
Adenosine A2 receptor CHEMBL2094257	Ki	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	0.23	nM	9.64	Binding affinity against Adenosine A1 receptor from rat forebrain membranes with...	8355252
Adenosine receptor A1	Ki	=	5.6	nM	8.25	Binding affinity against Adenosine A1 receptor from guinea pig forebrain membran...	8355252
Adenosine A2 receptor	Ki	=	430.0	nM	6.37	Binding affinity at Adenosine A2 receptor from rat striatal membranes by N-[3H] ...	8355252
Adenosine A2 receptor	Ki	=	2000.0	nM	5.7	Binding affinity against Adenosine A2 receptor from human platelets with [125I]-...	8355252

PubMed	DOI	Target Context	# Activities
8355252	10.1021/jm00069a009	Mus musculus	11
8355252	10.1021/jm00069a009	Rattus norvegicus	10
8355252	10.1021/jm00069a009	Adenosine receptor A1	2
8355252	10.1021/jm00069a009	Adenosine A2 receptor	2
8355252	10.1021/jm00069a009	Adenosine receptors; A1 & A2	1

Data from ChEMBL 36 via Core Engine