Compound Detail

CHEMBL258507

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CCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL258507
Phase	Preclinical
Structure Type	MOL
InChI Key	LHJFJDSBEAOBSD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.4

MW (Da)

3.15

ALogP

HBA

HBD

90.5

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2b CHEMBL255	Ki	7.96	7.96	11.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.37	6.37	427.0	1
Adenosine receptor A3 CHEMBL256	Ki	6.34	6.34	453.0	1
Adenosine receptor A2a CHEMBL251	Ki	6.32	6.32	481.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2b	Ki	=	11.0	nM	7.96	Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expr...	18321039
Adenosine receptor A1	Ki	=	427.0	nM	6.37	Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed i...	18321039
Adenosine receptor A3	Ki	=	453.0	nM	6.34	Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expres...	18321039
Adenosine receptor A2a	Ki	=	481.0	nM	6.32	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