Compound Detail

CHEMBL395472

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COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL395472
Phase	Preclinical
Structure Type	MOL
InChI Key	XKKWPFKDCSUYBS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

503.6

MW (Da)

2.16

ALogP

HBA

HBD

125.0

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	9.05	9.05	0.9	2
Adenosine receptor A1 CHEMBL226	Ki	6.22	6.22	602.0	1

Parameter	Value	Units	Species
AUC	524.0	ng.hr.mL-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	0.9	nM	9.05	Antagonist activity at human adenosine A2A receptor	17234414
Adenosine receptor A2a	Ki	=	0.9	nM	9.05	Inhibition of human recombinant adenosine receptor A2a	24164628
Adenosine receptor A1	Ki	=	602.0	nM	6.22	Inhibition of human recombinant adenosine A1 receptor	24164628

PubMed	DOI	Target Context	# Activities
17234414	10.1016/j.bmcl.2006.12.104	Rattus norvegicus	5
24164628	10.1021/jm4011669	Rattus norvegicus	2
17234414	10.1016/j.bmcl.2006.12.104	Adenosine receptor A2a	1
17234414	10.1016/j.bmcl.2006.12.104	Unchecked	1
24164628	10.1021/jm4011669	Unchecked	1
24164628	10.1021/jm4011669	Adenosine receptor A2b	1
24164628	10.1021/jm4011669	Adenosine receptor A2a	1
24164628	10.1021/jm4011669	Adenosine receptor A1	1
24164628	10.1021/jm4011669	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine