Compound Detail

CHEMBL475188

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O=C(N/N=C/c1cccc(Cl)c1)C1=C(O)c2ccccc2S(=O)(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL475188
Phase	Preclinical
Structure Type	MOL
InChI Key	VEQHJEIRCVRBLK-GIJQJNRQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.8

MW (Da)

2.01

ALogP

HBA

HBD

107.9

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] A CHEMBL3358	IC50	6.46	6.46	350.0	1
Amine oxidase [flavin-containing] B CHEMBL2993	IC50	4.41	4.41	39300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] A	IC50	=	350.0	nM	6.46	Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate prei...	29126721
Amine oxidase [flavin-containing] B	IC50	=	39300.0	nM	4.41	Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate prei...	29126721

PubMed	DOI	Target Context	# Activities
18804313	10.1016/j.ejmech.2008.08.002	Escherichia coli	1
18804313	10.1016/j.ejmech.2008.08.002	Shigella flexneri	1
18804313	10.1016/j.ejmech.2008.08.002	Bacillus subtilis	1
18804313	10.1016/j.ejmech.2008.08.002	Staphylococcus aureus	1
18804313	10.1016/j.ejmech.2008.08.002	Pseudomonas aeruginosa	1
18804313	10.1016/j.ejmech.2008.08.002	Salmonella enterica subsp. enterica serovar Typhi str. CT18	1
18804313	10.1016/j.ejmech.2008.08.002	Radical scavenging activity	1
29126721	10.1016/j.ejmech.2017.10.036	Amine oxidase [flavin-containing] A	1
29126721	10.1016/j.ejmech.2017.10.036	Unchecked	1
29126721	10.1016/j.ejmech.2017.10.036	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine