Compound Detail

CHEMBL3828555

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CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCOCC3)cc2)n(CCCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3828555
Phase	Preclinical
Structure Type	MOL
InChI Key	CDLMXVINGGJMMH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

552.7

MW (Da)

3.12

ALogP

HBA

HBD

86.8

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	6.76	6.76	172.0	1
Adenosine receptor A2b CHEMBL255	Ki	6.47	6.47	337.0	1
Adenosine receptor A3 CHEMBL256	Ki	6.05	6.05	890.0	1
Adenosine receptor A2a CHEMBL302	Ki	5.86	5.86	1370.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	172.0	nM	6.76	Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membra...	27485602
Adenosine receptor A2b	Ki	=	337.0	nM	6.47	Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expres...	27485602
Adenosine receptor A3	Ki	=	890.0	nM	6.05	Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 express...	27485602
Adenosine receptor A2a	Ki	=	1370.0	nM	5.86	Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membr...	27485602

PubMed	DOI	Target Context	# Activities
27485602	10.1016/j.bmc.2016.07.028	Adenosine receptor A1	4
27485602	10.1016/j.bmc.2016.07.028	Adenosine receptor A2a	4
27485602	10.1016/j.bmc.2016.07.028	Adenosine receptor A2b	4
27485602	10.1016/j.bmc.2016.07.028	Adenosine receptor A3	4

Data from ChEMBL 36 via Core Engine