Compound Detail

CHEMBL470744

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COc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL470744
Phase	Preclinical
Structure Type	MOL
InChI Key	AWZNBYHLUOOZQJ-VCHYOVAHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

373.4

MW (Da)

1.36

ALogP

HBA

HBD

117.1

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] B CHEMBL2993	IC50	5.72	5.72	1910.0	1
Amine oxidase [flavin-containing] A CHEMBL3358	IC50	5.24	5.24	5760.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] B	IC50	=	1910.0	nM	5.72	Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate prei...	29126721
Amine oxidase [flavin-containing] A	IC50	=	5760.0	nM	5.24	Inhibition of MAO-A 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] B	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

Data from ChEMBL 36 via Core Engine