Compound Detail

CHEMBL107446

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Cc1cccc(-n2cc3c(n2)c(N)nc2ccccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL107446
Phase	Preclinical
Structure Type	MOL
InChI Key	NJFGXLMDWIXVEW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

274.3

MW (Da)

3.46

ALogP

HBA

HBD

56.7

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL226	Ki	7.68	7.68	21.0	1
Adenosine receptor A3 CHEMBL256	Ki	7.0	7.0	99.3	1
Adenosine receptor A1 CHEMBL4975	Ki	6.89	6.89	129.0	1
Adenosine receptor A2a CHEMBL251	Ki	6.64	6.035	228.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	21.0	nM	7.68	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell...	17665891
Adenosine receptor A3	Ki	=	99.3	nM	7.0	Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor ex...	10956220
Adenosine receptor A1	Ki	=	129.0	nM	6.89	Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brai...	10956220
Adenosine receptor A2a	Ki	=	228.0	nM	6.64	Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell...	17665891
Adenosine receptor A2a	Ki	=	3750.0	nM	5.43	Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bo...	10956220

PubMed	DOI	Target Context	# Activities
10956220	10.1021/jm000936i	Adenosine receptor A1	1
10956220	10.1021/jm000936i	Adenosine receptor A2a	1
10956220	10.1021/jm000936i	Adenosine receptor A3	1
17665891	10.1021/jm070123v	Adenosine receptor A1	1
17665891	10.1021/jm070123v	Adenosine receptor A2a	1

Data from ChEMBL 36 via Core Engine