Compound Detail

CHEMBL510134

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CNc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL510134
Phase	Preclinical
Structure Type	MOL
InChI Key	TZOOGRJBPCSUNY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.3

MW (Da)

2.15

ALogP

HBA

HBD

107.7

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	8.8	8.8	1.6	1
Adenosine receptor A1 CHEMBL226	Ki	7.4	7.4	40.0	1
Adenosine receptor A2b CHEMBL255	Ki	6.74	6.74	181.0	1
Adenosine receptor A3 CHEMBL256	Ki	6.2	6.2	636.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	1.6	nM	8.8	Displacement of radioligand from human recombinant adenosine A2A receptor at 21 ...	19072055
Adenosine receptor A1	Ki	=	40.0	nM	7.4	Displacement of radioligand from human recombinant adenosine A1 receptor at 21 d...	19072055
Adenosine receptor A2b	Ki	=	181.0	nM	6.74	Displacement of radioligand from human recombinant adenosine A2B receptor at 21 ...	19072055
Adenosine receptor A3	Ki	=	636.0	nM	6.2	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