Compound Detail

CHEMBL1935749

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COc1ccc(NC(=O)Nc2nc3cn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1935749
Phase	Preclinical
Structure Type	MOL
InChI Key	OGKVNXXLANFINB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

493.5

MW (Da)

5.23

ALogP

HBA

HBD

111.5

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.92

IC50 1 meas. best 6.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	7.92	7.92	12.0	1
Adenosine receptor A2a CHEMBL251	Ki	6.83	6.83	148.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.75	6.75	178.0	1
Adenosine receptor A2b CHEMBL255	IC50	6.13	6.13	740.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	12.0	nM	7.92	Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in ...	22204739
Adenosine receptor A2a	Ki	=	148.0	nM	6.83	Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CH...	22204739
Adenosine receptor A1	Ki	=	178.0	nM	6.75	Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cel...	22204739
Adenosine receptor A2b	IC50	=	740.0	nM	6.13	Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses...	22204739

PubMed	DOI	Target Context	# Activities
22204739	10.1016/j.bmc.2011.11.037	Adenosine receptor A1	1
22204739	10.1016/j.bmc.2011.11.037	Adenosine receptor A2a	1
22204739	10.1016/j.bmc.2011.11.037	Adenosine receptor A3	1
22204739	10.1016/j.bmc.2011.11.037	Adenosine receptor A2b	1

Data from ChEMBL 36 via Core Engine