Compound Detail

CHEMBL127167

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CCn1c(=O)[nH]c2[nH]cnc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL127167
Phase	Preclinical
Structure Type	MOL
InChI Key	KKWIVMCCCHOXGV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

180.2

MW (Da)

-0.57

ALogP

HBA

HBD

83.5

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 5.01

EC50 1 meas. best 4.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL2304404	Ki	5.01	5.01	9800.0	1
Phosphodiesterase 4 CHEMBL2093863	Ki	4.58	4.58	26300.0	1
Adenosine receptor A2a CHEMBL2605	Ki	4.47	4.47	34000.0	1
Adenosine receptor A2a CHEMBL251	EC50	4.02	4.02	96200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	9800.0	nM	5.01	Affinity against adenosine A1 receptor in the brain membranes by the displacemen...	1331453
Phosphodiesterase 4	Ki	=	26300.0	nM	4.58	Inhibition of c-AMP phosphodiesterase activity in guinea pig tracheal muscle	1331453
Adenosine receptor A2a	Ki	=	34000.0	nM	4.47	Affinity against adenosine A2 receptor in the brain membranes measured by the di...	1331453
Adenosine receptor A2a	EC50	=	96200.0	nM	4.02	Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring c...	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