Compound Detail

CHEMBL72577

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Oc1cccc(C2=CSC3=Nc4ccccc4CN23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL72577
Phase	Preclinical
Structure Type	MOL
InChI Key	FMVGAMNBEWTNFD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

280.4

MW (Da)

3.94

ALogP

HBA

HBD

35.8

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.28

Ki 1 meas. best 5.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine A2 receptor CHEMBL2094117	IC50	6.28	6.28	530.0	1
Adenosine receptor A1 CHEMBL318	Ki	5.51	5.51	3100.0	1
Adenosine receptor A1 CHEMBL318	IC50	4.75	4.75	18000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine A2 receptor	IC50	=	530.0	nM	6.28	Evaluated for the binding affinity towards the Adenosine A2 receptor in corpora ...	2374150
Adenosine receptor A1	Ki	=	3100.0	nM	5.51	Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi...	1738138
Adenosine receptor A1	IC50	=	18000.0	nM	4.75	Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprag...	2374150

PubMed	DOI	Target Context	# Activities
1738138	10.1021/jm00081a001	Adenosine receptor A1	1
1738138	10.1021/jm00081a001	Adenosine A2 receptor	1
1738138	10.1021/jm00081a001	Adenosine receptors; A1 & A2	1
2374150	10.1021/jm00170a031	Adenosine receptor A1	1
2374150	10.1021/jm00170a031	Adenosine A2 receptor	1

Data from ChEMBL 36 via Core Engine