Compound Detail

CHEMBL409852

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CC(C)Cn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL409852
Phase	Preclinical
Structure Type	MOL
InChI Key	MHPWKGIBRFKMRN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.4

MW (Da)

1.99

ALogP

HBA

HBD

90.5

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2b CHEMBL255	Ki	7.68	7.68	21.0	1
Adenosine receptor A3 CHEMBL256	Ki	6.69	6.69	204.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.46	6.46	347.0	1
Adenosine receptor A2a CHEMBL251	Ki	6.39	6.39	408.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2b	Ki	=	21.0	nM	7.68	Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expr...	18321039
Adenosine receptor A3	Ki	=	204.0	nM	6.69	Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expres...	18321039
Adenosine receptor A1	Ki	=	347.0	nM	6.46	Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed i...	18321039
Adenosine receptor A2a	Ki	=	408.0	nM	6.39	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