Compound Detail

CHEMBL27496

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CCCn1c(=O)c2nc(/C=C/c3ccc(OC)c(OC)c3)[nH]c2n(CCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL27496
Phase	Preclinical
Structure Type	MOL
InChI Key	SZJKQJGKAMVBNH-CSKARUKUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.5

MW (Da)

2.89

ALogP

HBA

HBD

91.1

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine A2 receptor CHEMBL2094117	Ki	7.31	6.24	48.5	2
Adenosine receptor A1 CHEMBL318	Ki	7.15	7.15	71.0	1
Adenosine receptor A1 CHEMBL2304404	Ki	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine A2 receptor	Ki	=	48.5	nM	7.31	Binding affinity against adenosine A2 receptor in rat brain using [3H]- CGS 2168...	8496902
Adenosine receptor A1	Ki	=	71.0	nM	7.15	Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioliga...	8496902
Adenosine receptor A1	Ki	=	1700.0	nM	5.77	Binding affinity against adenosine A1 receptor from guinea pig forebrain membran...	1613758
Adenosine A2 receptor	Ki	=	6700.0	nM	5.17	Binding affinity against adenosine A2 receptor from rat striatal membranes, usin...	1613758

PubMed	DOI	Target Context	# Activities
8496902	10.1021/jm00062a005	Adenosine receptor A1	1
8496902	10.1021/jm00062a005	Adenosine A2 receptor	1
8496902	10.1021/jm00062a005	Adenosine receptors; A1 & A2	1
1613758	10.1021/jm00090a027	Adenosine receptor A1	1
1613758	10.1021/jm00090a027	Adenosine A2 receptor	1
1613758	10.1021/jm00090a027	Unchecked	1

Data from ChEMBL 36 via Core Engine