Compound Detail

CHEMBL378514

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CC(=O)Nc1nc2c(N)cccc2n2c(=O)n(-c3ccccc3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL378514
Phase	Preclinical
Structure Type	MOL
InChI Key	KTKFGKLOHICPDE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

334.3

MW (Da)

1.57

ALogP

HBA

HBD

107.3

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL4975	Ki	9.0	9.0	1.0	1
Adenosine receptor A3 CHEMBL256	Ki	7.32	7.32	48.0	1
Adenosine receptor A2a CHEMBL251	Ki	6.43	5.815	367.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	1.0	nM	9.0	Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes	16789747
Adenosine receptor A3	Ki	=	48.0	nM	7.32	Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ...	16789747
Adenosine receptor A2a	Ki	=	367.0	nM	6.43	Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell...	16789747
Adenosine receptor A2a	Ki	=	6250.0	nM	5.2	Displacement of [3H]CGS 21680 from adenosine A2A receptor in bovine striatal mem...	16789747

PubMed	DOI	Target Context	# Activities
16789747	10.1021/jm060373w	Adenosine receptor A2a	2
16789747	10.1021/jm060373w	Adenosine receptor A1	2
16789747	10.1021/jm060373w	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine