Compound Detail

CHEMBL28980

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C=CCCn1cnc2c1c(=O)n(C)c(=O)n2CCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL28980
Phase	Preclinical
Structure Type	MOL
InChI Key	CDPLOYJOJXNIRU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

262.3

MW (Da)

0.88

ALogP

HBA

HBD

61.8

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 5.25

EC50 1 meas. best 4.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine A2 receptor CHEMBL2094257	Ki	5.25	5.25	5600.0	1
Adenosine receptor A1 CHEMBL2304404	Ki	5.22	5.22	6000.0	1
Cavia porcellus CHEMBL369	EC50	4.78	4.78	16800.0	1
Phosphodiesterase 4 CHEMBL2093863	Ki	4.52	4.52	29900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine A2 receptor	Ki	=	5600.0	nM	5.25	Binding affinity against adenosine A2 receptor of striatal membrane using [3H]CG...	8496906
Adenosine receptor A1	Ki	=	6000.0	nM	5.22	Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX ...	8496906
Cavia porcellus	EC50	=	16800.0	nM	4.78	Effective concentration required in vitro for tracheal muscle (from male Hartley...	8496906
Phosphodiesterase 4	Ki	=	29900.0	nM	4.52	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