Compound Detail

CHEMBL27203

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COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL27203
Phase	Preclinical
Structure Type	MOL
InChI Key	KIAYWZXEAJWSGJ-BQYQJAHWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.4

MW (Da)

1.17

ALogP

HBA

HBD

89.5

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine A2 receptor CHEMBL2094117	Ki	7.75	7.46	18.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine A2 receptor	Ki	=	18.0	nM	7.75	Binding affinity at Adenosine A2 receptor from rat striatal membranes by N-[3H] ...	8355252
Adenosine A2 receptor	Ki	=	18.0	nM	7.75	Binding affinity against adenosine A2 receptor from rat striatal membranes, usin...	1613758
Adenosine A2 receptor	Ki	=	131.0	nM	6.88	Binding affinity against adenosine A2 receptor in rat brain using [3H]- CGS 2168...	8496902

PubMed	DOI	Target Context	# Activities
8355252	10.1021/jm00069a009	Rattus norvegicus	10
8355252	10.1021/jm00069a009	Mus musculus	8
8355252	10.1021/jm00069a009	Adenosine receptor A1	1
8355252	10.1021/jm00069a009	Adenosine A2 receptor	1
8355252	10.1021/jm00069a009	Adenosine receptors; A1 & A2	1
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