Compound Detail

CHEMBL508203

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O=C(NCc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL508203
Phase	Preclinical
Structure Type	MOL
InChI Key	VIBOPLGOAIYGMR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.4

MW (Da)

3.36

ALogP

HBA

HBD

93.3

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL4975	Ki	8.39	8.39	4.1	1
Adenosine receptor A1 CHEMBL226	Ki	7.91	7.91	12.3	1
Adenosine receptor A3 CHEMBL256	Ki	7.08	7.08	83.5	1
Adenosine receptor A2a CHEMBL251	Ki	6.8	6.8	158.3	1
Unchecked CHEMBL612545	Ki	6.76	6.76	172.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	4.1	nM	8.39	Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane	18468446
Adenosine receptor A1	Ki	=	12.3	nM	7.91	Displacement of [125I]DPCPX from human cloned adenosine A1 receptor expressed in...	18468446
Adenosine receptor A3	Ki	=	83.5	nM	7.08	Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed ...	18468446
Adenosine receptor A2a	Ki	=	158.3	nM	6.8	Displacement of [125I]NECA from human cloned adenosine A2A receptor expressed in...	18468446
Unchecked	Ki	=	172.6	nM	6.76	Displacement of [3H]CGS21680 from adenosine A2A receptor in bovine brain membran...	18468446

PubMed	DOI	Target Context	# Activities
18468446	10.1016/j.bmc.2008.04.039	Adenosine receptor A1	2
18468446	10.1016/j.bmc.2008.04.039	Unchecked	1
18468446	10.1016/j.bmc.2008.04.039	Adenosine receptor A3	1
18468446	10.1016/j.bmc.2008.04.039	Adenosine receptor A2a	1

Data from ChEMBL 36 via Core Engine