Compound Detail

CHEMBL33115

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CCCn1c(=O)c2nc(CCc3ccccc3)[nH]c2n(CCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL33115
Phase	Preclinical
Structure Type	MOL
InChI Key	CIDAIWBSWSWBOW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

340.4

MW (Da)

2.49

ALogP

HBA

HBD

72.7

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	7.24	7.24	57.8	2
Adenosine receptor A1 CHEMBL2304404	Ki	6.25	6.25	560.0	1
Adenosine A2 receptor CHEMBL2094117	Ki	6.23	5.89	593.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	57.8	nM	7.24	Binding affinity against adenosine A1 receptor in rat cortex by the displacement...	2016719
Adenosine receptor A1	Ki	=	57.8	nM	7.24	Inhibition of N6-[3H]cyclohexyladenosine binding to adenosine A1 receptor from r...	1613758
Adenosine receptor A1	Ki	=	560.0	nM	6.25	Binding affinity against adenosine A1 receptor from guinea pig forebrain membran...	1613758
Adenosine A2 receptor	Ki	=	593.0	nM	6.23	Binding affinity against adenosine A2 receptor in rat striatum by the displaceme...	2016719
Adenosine A2 receptor	Ki	=	593.0	nM	6.23	Inhibition of N-[3H]-ethyladenosin-5''-uronamide binding to adenosine A2 recepto...	1613758
Adenosine A2 receptor	Ki	=	6200.0	nM	5.21	Binding affinity against adenosine A2 receptor from rat striatal membranes, usin...	1613758

PubMed	DOI	Target Context	# Activities
2016719	10.1021/jm00108a029	Adenosine A2 receptor	2
1613758	10.1021/jm00090a027	Adenosine receptor A1	2
1613758	10.1021/jm00090a027	Adenosine A2 receptor	2
2016719	10.1021/jm00108a029	Adenosine receptor A1	1
1613758	10.1021/jm00090a027	Unchecked	1

Data from ChEMBL 36 via Core Engine