Compound Detail

CHEMBL286976

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CCCn1c(=O)n(C)c(=O)c2[nH]cnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL286976
Phase	Preclinical
Structure Type	MOL
InChI Key	MCPROACZLSAAPY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

208.2

MW (Da)

-0.17

ALogP

HBA

HBD

72.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 5.72

EC50 2 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	EC50	5.8	5.8	1600.0	1
Cavia porcellus CHEMBL369	EC50	5.8	5.8	1600.0	1
Adenosine receptor A1 CHEMBL2304404	Ki	5.72	5.72	1900.0	2
Adenosine receptor A1 CHEMBL318	Ki	5.2	5.2	6300.0	1
Adenosine A2 receptor CHEMBL2094257	Ki	5.1	5.1	8000.0	1
Adenosine receptor A2a CHEMBL2605	Ki	5.1	5.1	8000.0	1
Phosphodiesterase 4 CHEMBL2093863	Ki	4.97	4.97	10600.0	2
Adenosine A2 receptor CHEMBL2094117	Ki	4.72	4.72	19000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	EC50	=	1600.0	nM	5.8	Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring c...	1331453
Cavia porcellus	EC50	=	1600.0	nM	5.8	Effective concentration required in vitro for tracheal muscle (from male Hartley...	8496906
Adenosine receptor A1	Ki	=	1900.0	nM	5.72	Affinity against adenosine A1 receptor in the brain membranes by the displacemen...	1331453
Adenosine receptor A1	Ki	=	1900.0	nM	5.72	Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX ...	8496906
Adenosine receptor A1	Ki	=	6300.0	nM	5.2	Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [...	8230124
Adenosine receptor A2a	Ki	=	8000.0	nM	5.1	Affinity against adenosine A2 receptor in the brain membranes measured by the di...	1331453
Adenosine A2 receptor	Ki	=	8000.0	nM	5.1	Binding affinity against adenosine A2 receptor of striatal membrane using [3H]CG...	8496906
Phosphodiesterase 4	Ki	=	10600.0	nM	4.97	Inhibition of c-AMP phosphodiesterase activity in guinea pig tracheal muscle	1331453
Phosphodiesterase 4	Ki	=	10600.0	nM	4.97	Inhibition of cyclic AMP-phosphodiesterase ( PDE) in the supernatant of tracheal...	8496906
Adenosine A2 receptor	Ki	=	19000.0	nM	4.72	Binding affinity against Adenosine A2 receptor in rat striatal membranes using [...	8230124

PubMed	DOI	Target Context	# Activities
8496906	10.1021/jm00062a010	Cavia porcellus	4
1331453	10.1021/jm00100a008	Adenosine receptor A2a	2
1331453	10.1021/jm00100a008	Adenosine receptor A1	2
8496906	10.1021/jm00062a010	NON-PROTEIN TARGET	2
8230124	10.1021/jm00074a015	Adenosine receptor A1	1
8230124	10.1021/jm00074a015	Adenosine A2 receptor	1
1331453	10.1021/jm00100a008	Unchecked	1
1331453	10.1021/jm00100a008	Phosphodiesterase 4	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