Compound Detail

CHEMBL2398485

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Cn1c(-n2nccn2)nc2c(N)nc(CCCCO)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2398485
Phase	Preclinical
Structure Type	MOL
InChI Key	LXKQSSJIYWOEPP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

288.3

MW (Da)

-0.16

ALogP

HBA

HBD

120.6

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.29

IC50 1 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL226	Ki	7.29	7.055	51.0	2
Adenosine receptor A2a CHEMBL251	Ki	7.28	7.28	53.0	2
Adenosine receptor A2a CHEMBL251	IC50	5.68	5.68	2100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	51.0	nM	7.29	Competition Binding Assay: Competition binding experiments have been performed i...	-
Adenosine receptor A2a	Ki	=	53.0	nM	7.28	Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expre...	23789814
Adenosine receptor A2a	Ki	=	53.0	nM	7.28	Competition Binding Assay: The protein concentration of membrane suspension was ...	-
Adenosine receptor A1	Ki	=	150.0	nM	6.82	Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed...	23789814
Adenosine receptor A2a	IC50	=	2100.0	nM	5.68	Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells as...	23789814

PubMed	DOI	Target Context	# Activities
23789814	10.1021/jm400491x	Adenosine receptor A2a	3
23789814	10.1021/jm400491x	Adenosine receptor A3	2
23789814	10.1021/jm400491x	Adenosine receptor A1	2

Data from ChEMBL 36 via Core Engine