Compound Detail

CHEMBL101800

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CCCn1c(=O)c2c(nc(C(C3CC3)C3CC3)n2CCC)n(CCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL101800
Phase	Preclinical
Structure Type	MOL
InChI Key	JBFCBDIKKKXIFW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.5

MW (Da)

3.49

ALogP

HBA

HBD

61.8

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 5.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine A2 receptor CHEMBL2094117	Ki	5.2	5.2	6300.0	2
Adenosine receptor A1 CHEMBL2304404	Ki	4.89	4.89	13000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine A2 receptor	Ki	=	6300.0	nM	5.2	Binding affinity against adenosine A2 receptor in rat striatal membranes using N...	1501234
Adenosine A2 receptor	Ki	=	6300.0	nM	5.2	Binding affinity carried out with [3H]5'-(N-ethylcarbamoyl)-adenosine in the pre...	1992150
Adenosine receptor A1	Ki	=	13000.0	nM	4.89	Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes...	1501234
Adenosine receptor A1	Ki	=	13000.0	nM	4.89	Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrai...	1992150

PubMed	DOI	Target Context	# Activities
1501234	10.1021/jm00094a022	Rattus norvegicus	9
1501234	10.1021/jm00094a022	Adenosine receptor A1	1
1501234	10.1021/jm00094a022	Adenosine A2 receptor	1
1501234	10.1021/jm00094a022	Adenosine receptors; A1 & A2	1
1992150	10.1021/jm00105a072	Adenosine receptor A1	1
1992150	10.1021/jm00105a072	Adenosine A2 receptor	1
1992150	10.1021/jm00105a072	Unchecked	1

Data from ChEMBL 36 via Core Engine