Compound Detail

CHEMBL334813

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CCn1c(=O)n(C)c(=O)c2[nH]cnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL334813
Phase	Preclinical
Structure Type	MOL
InChI Key	JUZUUEGSTBASHX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

194.2

MW (Da)

-0.56

ALogP

HBA

HBD

72.7

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 5.12

EC50 1 meas. best 5.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	EC50	5.33	5.33	4700.0	1
Adenosine receptor A1 CHEMBL2304404	Ki	5.12	5.12	7600.0	1
Adenosine receptor A2a CHEMBL2605	Ki	4.59	4.59	25400.0	1
Phosphodiesterase 4 CHEMBL2093863	Ki	4.58	4.58	26000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	EC50	=	4700.0	nM	5.33	Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring c...	1331453
Adenosine receptor A1	Ki	=	7600.0	nM	5.12	Affinity against adenosine A1 receptor in the brain membranes by the displacemen...	1331453
Adenosine receptor A2a	Ki	=	25400.0	nM	4.59	Affinity against adenosine A2 receptor in the brain membranes measured by the di...	1331453
Phosphodiesterase 4	Ki	=	26000.0	nM	4.58	Inhibition of c-AMP phosphodiesterase activity in guinea pig tracheal muscle	1331453

PubMed	DOI	Target Context	# Activities
1331453	10.1021/jm00100a008	Adenosine receptor A2a	2
1331453	10.1021/jm00100a008	Adenosine receptor A1	2
1331453	10.1021/jm00100a008	Unchecked	1
1331453	10.1021/jm00100a008	Phosphodiesterase 4	1

Data from ChEMBL 36 via Core Engine