Compound Detail

CHEMBL239864

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Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL239864
Phase	Preclinical
Structure Type	MOL
InChI Key	PPHQNKPUIYRVIK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

339.4

MW (Da)

0.89

ALogP

HBA

HBD

65.1

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL302	Ki	6.5	6.5	320.0	1
Adenosine receptor A2a CHEMBL251	Ki	5.54	5.54	2890.0	1
Adenosine receptor A2b CHEMBL255	Ki	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	320.0	nM	6.5	Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr...	17827019
Adenosine receptor A2a	Ki	=	2890.0	nM	5.54	Displacement of [3H]MSX2 from human adenosine A2A receptor expressed in CHO cell...	17827019
Adenosine receptor A2b	Ki	=	10000.0	nM	5.0	Displacement of [3H]ZM-241385 from human adenosine A2B receptor expressed in CHO...	17827019

PubMed	DOI	Target Context	# Activities
33062188	10.1021/acsmedchemlett.0c00208	N-arachidonyl glycine receptor	4
33062188	10.1021/acsmedchemlett.0c00208	G-protein coupled receptor 55	4
17827019	10.1016/j.bmc.2007.07.051	Adenosine receptor A2a	3
17827019	10.1016/j.bmc.2007.07.051	Adenosine receptor A1	3
17827019	10.1016/j.bmc.2007.07.051	Adenosine receptor A2b	2
17827019	10.1016/j.bmc.2007.07.051	Adenosine receptor A3	2
17827019	10.1016/j.bmc.2007.07.051	Mus musculus	1

Data from ChEMBL 36 via Core Engine