Compound Detail

CHEMBL28298

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CCCn1c(=O)n(C)c(=O)c2c1ncn2CCOC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL28298
Phase	Preclinical
Structure Type	MOL
InChI Key	CZBSIVBDWNLNKQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

266.3

MW (Da)

-0.05

ALogP

HBA

HBD

71.0

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 4.91

EC50 1 meas. best 4.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL2304404	Ki	4.91	4.91	12400.0	1
Cavia porcellus CHEMBL369	EC50	4.44	4.44	36100.0	1
Adenosine A2 receptor CHEMBL2094257	Ki	4.23	4.23	58700.0	1
Phosphodiesterase 4 CHEMBL2093863	Ki	4.14	4.14	72700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	12400.0	nM	4.91	Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX ...	8496906
Cavia porcellus	EC50	=	36100.0	nM	4.44	Effective concentration required in vitro for tracheal muscle (from male Hartley...	8496906
Adenosine A2 receptor	Ki	=	58700.0	nM	4.23	Binding affinity against adenosine A2 receptor of striatal membrane using [3H]CG...	8496906
Phosphodiesterase 4	Ki	=	72700.0	nM	4.14	Inhibition of cyclic AMP-phosphodiesterase ( PDE) in the supernatant of tracheal...	8496906

PubMed	DOI	Target Context	# Activities
8496906	10.1021/jm00062a010	Cavia porcellus	2
8496906	10.1021/jm00062a010	NON-PROTEIN TARGET	1
8496906	10.1021/jm00062a010	Phosphodiesterase 4	1
8496906	10.1021/jm00062a010	Adenosine receptor A1	1
8496906	10.1021/jm00062a010	Adenosine A2 receptor	1

Data from ChEMBL 36 via Core Engine