Compound Detail

CHEMBL288786

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CCCn1c(=O)n(CC#N)c(=O)c2[nH]cnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL288786
Phase	Preclinical
Structure Type	MOL
InChI Key	OMIAIGOPTZCZJT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

233.2

MW (Da)

-0.18

ALogP

HBA

HBD

96.5

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 5.68

EC50 1 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL2304404	Ki	5.68	5.68	2100.0	1
Cavia porcellus CHEMBL369	EC50	5.38	5.38	4200.0	1
Phosphodiesterase 4 CHEMBL2093863	Ki	4.62	4.62	23800.0	1
Adenosine A2 receptor CHEMBL2094257	Ki	4.09	4.09	81500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	2100.0	nM	5.68	Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX ...	8496906
Cavia porcellus	EC50	=	4200.0	nM	5.38	Effective concentration required in vitro for tracheal muscle (from male Hartley...	8496906
Phosphodiesterase 4	Ki	=	23800.0	nM	4.62	Inhibition of cyclic AMP-phosphodiesterase ( PDE) in the supernatant of tracheal...	8496906
Adenosine A2 receptor	Ki	=	81500.0	nM	4.09	Binding affinity against adenosine A2 receptor of striatal membrane using [3H]CG...	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