Compound Detail

CHEMBL446679

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CCCCn1c(=O)c2nc[nH]c2n(CCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL446679
Phase	Preclinical
Structure Type	MOL
InChI Key	AXDZQZQUNHYUGL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

250.3

MW (Da)

1.10

ALogP

HBA

HBD

72.7

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.7

EC50 1 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL2304404	Ki	7.7	7.7	20.0	1
Adenosine receptor A2a CHEMBL251	EC50	7.52	7.52	30.0	1
Adenosine receptor A2a CHEMBL2605	Ki	5.39	5.39	4100.0	1
Phosphodiesterase 4 CHEMBL2093863	Ki	4.84	4.84	14300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	20.0	nM	7.7	Affinity against adenosine A1 receptor in the brain membranes by the displacemen...	1331453
Adenosine receptor A2a	EC50	=	30.0	nM	7.52	Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring c...	1331453
Adenosine receptor A2a	Ki	=	4100.0	nM	5.39	Affinity against adenosine A2 receptor in the brain membranes measured by the di...	1331453
Phosphodiesterase 4	Ki	=	14300.0	nM	4.84	Inhibitory activity against c-AMP phosphodiesterase in guinea pig tracheal muscl...	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	Cavia porcellus	2
1331453	10.1021/jm00100a008	Unchecked	1
1331453	10.1021/jm00100a008	Phosphodiesterase 4	1

Data from ChEMBL 36 via Core Engine