Compound Detail

CHEMBL113634

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CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL113634
Phase	Preclinical
Structure Type	MOL
InChI Key	ZOGPOQHYQBSBBL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.4

MW (Da)

2.28

ALogP

HBA

HBD

70.5

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	8.5	8.33	3.2	3
Adenosine receptor A1 CHEMBL226	Ki	6.75	6.75	179.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	3.162	nM	8.5	Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cel...	28806076
Adenosine receptor A3	Ki	=	3.2	nM	8.49	Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cel...	28806076
Adenosine receptor A3	Ki	=	10.0	nM	8.0	Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the hu...	12139445
Adenosine receptor A1	Ki	=	179.0	nM	6.75	Displacement of [3H]DPCPX from CHO cell membrane expressing human Adenosine A1 r...	12139445

PubMed	DOI	Target Context	# Activities
28806076	10.1021/acs.jmedchem.7b00950	Adenosine receptor A3	7
12139445	10.1021/jm0208469	Adenosine receptor A1	1
12139445	10.1021/jm0208469	Adenosine receptor A2a	1
12139445	10.1021/jm0208469	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine