Compound Detail

CHEMBL522256

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Cn1c(=O)c2c(nc(/C=C/C=C/c3cccc(Br)c3)n2C)n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL522256
Phase	Preclinical
Structure Type	MOL
InChI Key	YJBUYKLAHVOOFW-HOZCHFDZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.3

MW (Da)

2.46

ALogP

HBA

HBD

61.8

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.77

IC50 1 meas. best 7.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.77	6.73	17.0	3
Unchecked CHEMBL612545	IC50	7.42	7.42	37.9	1
Adenosine receptor A2a CHEMBL302	Ki	7.23	7.23	59.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	17.0	nM	7.77	Inhibition of baboon MAOB	25915162
Unchecked	Ki	=	21.9	nM	7.66	Inhibition of baboon liver mitochondrial monoamine oxidase B using 50 uM of MMTP...	18723354
Unchecked	IC50	=	37.9	nM	7.42	Inhibition of baboon liver mitochondrial monoamine oxidase B using 50 uM of MMTP...	18723354
Adenosine receptor A2a	Ki	=	59.1	nM	7.23	Displacement of [3H]NECA from Sprague-Dawley rat adenosine A2A receptor by scint...	18723354
Unchecked	Ki	=	17200.0	nM	4.76	Inhibition of baboon liver mitochondrial monoamine oxidase B using 30 to 120 uM ...	18723354

PubMed	DOI	Target Context	# Activities
18723354	10.1016/j.bmc.2008.07.088	Unchecked	3
18723354	10.1016/j.bmc.2008.07.088	Adenosine receptor A2a	1
25915162	10.1021/jm501690r	Unchecked	1

Data from ChEMBL 36 via Core Engine