Compound Detail

CHEMBL298474

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CCCn1c(=O)c2nc(C3CC4CC3C3OC43)[nH]c2n(CCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL298474
Phase	Preclinical
Structure Type	MOL
InChI Key	OQCJPFYWFGUHIN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

344.4

MW (Da)

1.60

ALogP

HBA

HBD

85.2

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C18H24N4O3
MW	344.42
Aromatic Rings	2
Heavy Atoms	25
NP-Likeness	-0.02

Activity Summary

Ki 19 meas. best 9.35

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL226	Ki	9.35	9.14	0.5	4
Adenosine receptor A1 CHEMBL318	Ki	9.17	8.77	0.7	3
Adenosine receptor A1 CHEMBL2304404	Ki	8.59	8.53	2.6	3
Adenosine A2 receptor CHEMBL2094257	Ki	6.7	6.3233	201.0	6
Adenosine A2 receptor CHEMBL2094117	Ki	6.51	6.2233	309.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	0.45	nM	9.35	Inhibition of binding to membranes from HEK293 cells expressing human Adenosine ...	9191953
Adenosine receptor A1	Ki	=	0.67	nM	9.17	Binding affinity for Adenosine A1 receptor of rat forebrain	9191953
Adenosine receptor A1	Ki	=	0.8	nM	9.1	Inhibition of binding to membranes from HEK293 cells expressing human Adenosine ...	9191953
Adenosine receptor A1	Ki	=	0.82	nM	9.09	Inhibition of binding to membranes from HEK293 cells expressing human Adenosine ...	9191953
Adenosine receptor A1	Ki	=	0.95	nM	9.02	Binding affinity to human A1 adenosine receptor assessed as inhibition constant	34019396
Adenosine receptor A1	Ki	=	1.43	nM	8.85	Binding affinity for Adenosine A1 receptor of rat forebrain	9191953
Adenosine receptor A1	Ki	=	2.56	nM	8.59	Binding affinity for Adenosine A1 receptor from Guinea pig membranes	9191953
Adenosine receptor A1	Ki	=	3.17	nM	8.5	Binding affinity for Adenosine A1 receptor from Guinea pig membranes	9191953
Adenosine receptor A1	Ki	=	3.15	nM	8.5	Binding affinity for Adenosine A1 receptor from Guinea pig membranes	9191953
Adenosine receptor A1	Ki	=	5.12	nM	8.29	Binding affinity for Adenosine A1 receptor of rat forebrain	9191953
Adenosine A2 receptor	Ki	=	201.0	nM	6.7	Inhibition of binding to membranes from HEK293 cells expressing human Adenosine ...	9191953
Adenosine A2 receptor	Ki	=	250.0	nM	6.6	Binding affinity for Adenosine A2 receptor from Guinea pig membranes	9191953
Adenosine A2 receptor	Ki	=	309.0	nM	6.51	Binding affinity for Adenosine A2 receptor from rat striatal membranes	9191953
Adenosine A2 receptor	Ki	=	465.0	nM	6.33	Binding affinity for Adenosine A2 receptor from Guinea pig membranes	9191953
Adenosine A2 receptor	Ki	=	475.0	nM	6.32	Inhibition of binding to membranes from HEK293 cells expressing human Adenosine ...	9191953
Adenosine A2 receptor	Ki	=	551.0	nM	6.26	Binding affinity for Adenosine A2 receptor from rat striatal membranes	9191953
Adenosine A2 receptor	Ki	=	930.0	nM	6.03	Binding affinity for Adenosine A2 receptor from Guinea pig membranes	9191953
Adenosine A2 receptor	Ki	=	1100.0	nM	5.96	Inhibition of binding to membranes from HEK293 cells expressing human Adenosine ...	9191953
Adenosine A2 receptor	Ki	=	1250.0	nM	5.9	Binding affinity for Adenosine A2 receptor from rat striatal membranes	9191953

Literature References

PubMed	DOI	Target Context	# Activities
9191953	10.1021/jm970013w	Rattus norvegicus	27
9191953	10.1021/jm970013w	Adenosine receptor A1	9
9191953	10.1021/jm970013w	Adenosine A2 receptor	9
9191953	10.1021/jm970013w	Adenosine receptors; A1 & A2	6
34019396	10.1021/acs.jmedchem.1c00261	Adenosine receptor A1	1
34019396	10.1021/acs.jmedchem.1c00261	Unchecked	1

Data from ChEMBL 36 via Core Engine