Compound Detail

CHEMBL4532884

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O=C(Nc1ccc2[nH]ccc2n1)c1ccc(F)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4532884
Phase	Preclinical
Structure Type	MOL
InChI Key	OVKUJIWKLRCCMQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

273.2

MW (Da)

3.09

ALogP

HBA

HBD

57.8

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.34

Ki 1 meas. best 7.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] B CHEMBL2039	Ki	7.69	7.69	20.4	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	7.34	7.34	46.1	1
Amine oxidase [flavin-containing] B CHEMBL2993	IC50	6.82	6.82	153.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] B	Ki	=	20.4	nM	7.69	Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5...	30522087
Amine oxidase [flavin-containing] B	IC50	=	46.1	nM	7.34	Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5...	30522087
Amine oxidase [flavin-containing] B	IC50	=	153.0	nM	6.82	Inhibition of Sprague-Dawley rat liver MAO-B using p-tyramine as substrate prein...	30522087

PubMed	DOI	Target Context	# Activities
30522087	10.1016/j.ejmech.2018.11.009	Amine oxidase [flavin-containing] B	3
30522087	10.1016/j.ejmech.2018.11.009	Amine oxidase [flavin-containing] A	2
30522087	10.1016/j.ejmech.2018.11.009	Unchecked	2

Data from ChEMBL 36 via Core Engine