Compound Detail

CHEMBL461008

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Nc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL461008
Phase	Preclinical
Structure Type	MOL
InChI Key	YHYOCBNJVOUOHL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

307.3

MW (Da)

1.69

ALogP

HBA

HBD

121.7

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	8.6	8.6	2.5	1
Adenosine receptor A1 CHEMBL226	Ki	6.88	6.88	131.0	1
Adenosine receptor A2b CHEMBL255	Ki	6.57	6.57	270.0	1
Adenosine receptor A3 CHEMBL256	Ki	6.1	6.1	792.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	2.5	nM	8.6	Displacement of radioligand from human recombinant adenosine A2A receptor at 21 ...	19072055
Adenosine receptor A1	Ki	=	131.0	nM	6.88	Displacement of radioligand from human recombinant adenosine A1 receptor at 21 d...	19072055
Adenosine receptor A2b	Ki	=	270.0	nM	6.57	Displacement of radioligand from human recombinant adenosine A2B receptor at 21 ...	19072055
Adenosine receptor A3	Ki	=	792.0	nM	6.1	Displacement of radioligand from human recombinant adenosine A3 receptor at 21 d...	19072055

PubMed	DOI	Target Context	# Activities
19072055	10.1021/jm800961g	Adenosine receptor A3	1
19072055	10.1021/jm800961g	Adenosine receptor A2b	1
19072055	10.1021/jm800961g	Adenosine receptor A1	1
19072055	10.1021/jm800961g	Adenosine receptor A2a	1
19072055	10.1021/jm800961g	Mus musculus	1

Data from ChEMBL 36 via Core Engine