Compound Detail

CHEMBL265213

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CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(CC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL265213
Phase	Preclinical
Structure Type	MOL
InChI Key	UNAVLTRDQJCVAE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.4

MW (Da)

2.37

ALogP

HBA

HBD

90.5

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2b CHEMBL255	Ki	7.46	7.46	35.0	1
Adenosine receptor A3 CHEMBL256	Ki	6.02	6.02	950.0	1
Adenosine receptor A1 CHEMBL226	Ki	5.92	5.92	1200.0	1
Adenosine receptor A2a CHEMBL251	Ki	5.6	5.6	2500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2b	Ki	=	35.0	nM	7.46	Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expr...	18321039
Adenosine receptor A3	Ki	=	950.0	nM	6.02	Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expres...	18321039
Adenosine receptor A1	Ki	=	1200.0	nM	5.92	Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed i...	18321039
Adenosine receptor A2a	Ki	=	2500.0	nM	5.6	Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expr...	18321039

PubMed	DOI	Target Context	# Activities
18321039	10.1021/jm7014815	Unchecked	3
18321039	10.1021/jm7014815	Adenosine receptor A2b	1
18321039	10.1021/jm7014815	Adenosine receptor A1	1
18321039	10.1021/jm7014815	Adenosine receptor A2a	1
18321039	10.1021/jm7014815	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine