Compound Detail

CHEMBL3827201

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CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCCC3)cc2)n(CCCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3827201
Phase	Preclinical
Structure Type	MOL
InChI Key	DJMAOAZZXABOFN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

522.7

MW (Da)

4.37

ALogP

HBA

HBD

77.5

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	6.9	6.9	127.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.15	6.15	713.0	1
Adenosine receptor A2a CHEMBL251	Ki	6.04	6.04	921.0	1
Adenosine receptor A2a CHEMBL302	Ki	5.83	5.83	1480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	127.0	nM	6.9	Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membra...	27485602
Adenosine receptor A1	Ki	=	713.0	nM	6.15	Displacement of [3H]CCPA from recombinant human adenosine receptor A1 expressed ...	27485602
Adenosine receptor A2a	Ki	=	921.0	nM	6.04	Displacement of [3H]MSX2 from recombinant human adenosine receptor A2a expressed...	27485602
Adenosine receptor A2a	Ki	=	1480.0	nM	5.83	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