Compound Detail

CHEMBL356458

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CCCC(CCC)c1nc2c(=O)n(CCC)c(=O)n(CCC)c2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL356458
Phase	Preclinical
Structure Type	MOL
InChI Key	BRBRZOYKFSNBNB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

334.5

MW (Da)

3.39

ALogP

HBA

HBD

72.7

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL2304404	Ki	7.11	7.11	78.0	2
Adenosine A2 receptor CHEMBL2094117	Ki	6.23	6.23	590.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	78.0	nM	7.11	Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrai...	1992150
Adenosine receptor A1	Ki	=	78.0	nM	7.11	Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine ...	1548682
Adenosine A2 receptor	Ki	=	590.0	nM	6.23	Binding affinity carried out with [3H]5'-(N-ethylcarbamoyl)-adenosine in the pre...	1992150
Adenosine A2 receptor	Ki	=	590.0	nM	6.23	Binding affinity against adenosine A2 receptor using N-[3H]-ethyladenosin-5''-ur...	1548682

PubMed	DOI	Target Context	# Activities
1992150	10.1021/jm00105a072	Adenosine receptor A1	1
1992150	10.1021/jm00105a072	Adenosine A2 receptor	1
1992150	10.1021/jm00105a072	Unchecked	1
1548682	10.1021/jm00083a018	Adenosine receptor A1	1
1548682	10.1021/jm00083a018	Adenosine A2 receptor	1
1548682	10.1021/jm00083a018	Adenosine receptors; A1 & A2	1

Data from ChEMBL 36 via Core Engine