Compound Detail

CHEMBL239233

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(CCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL239233
Phase	Preclinical
Structure Type	MOL
InChI Key	HXBXPNDMSXEMNX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.5

MW (Da)

2.63

ALogP

HBA

HBD

65.1

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2b CHEMBL255	Ki	6.23	6.23	590.0	1
Adenosine receptor A1 CHEMBL318	Ki	6.21	6.21	620.0	1
Adenosine receptor A2a CHEMBL302	Ki	6.07	6.07	860.0	1
Adenosine receptor A3 CHEMBL256	Ki	4.87	4.87	13660.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2b	Ki	=	590.0	nM	6.23	Displacement of [3H]ZM-241385 from human adenosine A2B receptor expressed in CHO...	17827019
Adenosine receptor A1	Ki	=	620.0	nM	6.21	Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra...	17827019
Adenosine receptor A2a	Ki	=	860.0	nM	6.07	Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr...	17827019
Adenosine receptor A3	Ki	=	13660.0	nM	4.87	Displacement of [3H]PSB11 from human adenosine A3 receptor expressed in CHO cell...	17827019

PubMed	DOI	Target Context	# Activities
17827019	10.1016/j.bmc.2007.07.051	Adenosine receptor A1	1
17827019	10.1016/j.bmc.2007.07.051	Adenosine receptor A2a	1
17827019	10.1016/j.bmc.2007.07.051	Adenosine receptor A2b	1
17827019	10.1016/j.bmc.2007.07.051	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine