Compound Detail

CHEMBL259300

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Cn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL259300
Phase	Preclinical
Structure Type	MOL
InChI Key	DOTYCWXTUKFRHZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.4

MW (Da)

1.88

ALogP

HBA

HBD

90.5

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2b CHEMBL255	Ki	8.15	8.15	7.0	1
Adenosine receptor A3 CHEMBL256	Ki	7.46	7.46	35.0	1
Adenosine receptor A2a CHEMBL251	Ki	7.14	7.14	73.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.73	6.73	185.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2b	Ki	=	7.0	nM	8.15	Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expr...	18321039
Adenosine receptor A3	Ki	=	35.0	nM	7.46	Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expres...	18321039
Adenosine receptor A2a	Ki	=	73.0	nM	7.14	Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expr...	18321039
Adenosine receptor A1	Ki	=	185.0	nM	6.73	Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed i...	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