Compound Detail

CHEMBL347687

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CCCn1c(=O)c2nc(-c3ccc(OC)cc3)[nH]c2n(CCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL347687
Phase	Preclinical
Structure Type	MOL
InChI Key	JRWGEHUXXHRROS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

342.4

MW (Da)

2.38

ALogP

HBA

HBD

81.9

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	8.34	8.095	4.6	2
Adenosine A2 receptor CHEMBL2094117	Ki	7.02	7.02	95.0	1
Adenosine A2 receptor CHEMBL2094257	Ki	5.54	5.54	2900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	4.571	nM	8.34	Evaluated for binding affinity against Adenosine A1 receptor	1542091
Adenosine receptor A1	Ki	=	14.0	nM	7.85	Binding affinity against A1 adenosine receptors of the central nervous system	3016270
Adenosine A2 receptor	Ki	=	95.0	nM	7.02	Binding affinity against A2 adenosine receptors of the central nervous system	3016270
Adenosine A2 receptor	Ki	=	2900.0	nM	5.54	Inhibition of 5'-(N-ethylcarbamoyl)adenosine-elicited stimulation of adenylate c...	3346878

PubMed	DOI	Target Context	# Activities
3346878	10.1021/jm00398a020	Adenosine A2 receptor	3
1542091	10.1021/jm00082a003	Adenosine receptor A1	1
3346878	10.1021/jm00398a020	Adenosine receptor A1	1
3346878	10.1021/jm00398a020	No relevant target	1
3346878	10.1021/jm00398a020	Adenosine receptors; A1 & A2	1
3016270	10.1021/jm00158a034	Adenosine receptor A1	1
3016270	10.1021/jm00158a034	Adenosine A2 receptor	1
3016270	10.1021/jm00158a034	Adenosine receptors; A1 & A2	1

Data from ChEMBL 36 via Core Engine