Compound Detail

CHEMBL418797

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Oc1cc(-c2ccccc2)nc2nc(NC3CCCCC3)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL418797
Phase	Preclinical
Structure Type	MOL
InChI Key	ZDODJZMITPPZHF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

319.4

MW (Da)

4.75

ALogP

HBA

HBD

58.0

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL4975	Ki	7.16	7.16	70.0	1
Adenosine receptor A1 CHEMBL226	Ki	7.1	6.38	79.4	2
Adenosine receptor A2a CHEMBL251	Ki	5.77	5.685	1700.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	70.0	nM	7.16	Binding affinity against adenosine A1 receptor in bovine cortical membranes usin...	15163184
Adenosine receptor A1	Ki	=	79.43	nM	7.1	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell...	16279775
Adenosine receptor A2a	Ki	=	1700.0	nM	5.77	Binding affinity against adenosine A2 receptor in human striatal membranes using...	15163184
Adenosine receptor A1	Ki	=	2200.0	nM	5.66	Binding affinity against adenosine A1 receptor in human cortical membranes using...	15163184
Adenosine receptor A2a	Ki	=	2500.0	nM	5.6	Binding affinity against adenosine A2 receptor in bovine striatal membranes usin...	15163184

PubMed	DOI	Target Context	# Activities
15163184	10.1021/jm030977p	Adenosine receptor A1	2
15163184	10.1021/jm030977p	Adenosine receptor A2a	2
15163184	10.1021/jm030977p	Unchecked	1
15163184	10.1021/jm030977p	Adenosine receptors; A1 & A2	1
16279775	10.1021/jm050407k	Adenosine receptor A1	1

Data from ChEMBL 36 via Core Engine