Compound Detail

CHEMBL339270

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCCn1c(=O)c2nc(C(CC)c3ccccc3)[nH]c2n(CCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL339270
Phase	Preclinical
Structure Type	MOL
InChI Key	ZFUJDWYGRZXMJC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.4

MW (Da)

3.25

ALogP

HBA

HBD

72.7

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	7.47	7.47	33.5	1
Adenosine receptor A1 CHEMBL2304404	Ki	7.0	7.0	100.0	1
Adenosine A2 receptor CHEMBL2094117	Ki	5.96	5.725	1100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	33.5	nM	7.47	Binding affinity towards adenosine A1 receptor was determined using radioligand ...	8258823
Adenosine receptor A1	Ki	=	100.0	nM	7.0	Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrai...	1992150
Adenosine A2 receptor	Ki	=	1100.0	nM	5.96	Binding affinity carried out with [3H]5'-(N-ethylcarbamoyl)-adenosine in the pre...	1992150
Adenosine A2 receptor	Ki	=	3210.0	nM	5.49	Binding affinity towards adenosine A2 receptor was determined using radioligand ...	8258823

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
8258823	10.1021/jm00077a004	Adenosine receptor A1	1
8258823	10.1021/jm00077a004	Adenosine A2 receptor	1
8258823	10.1021/jm00077a004	Adenosine receptors; A1 & A2	1

Data from ChEMBL 36 via Core Engine