Compound Detail

CHEMBL1782841

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NNC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1782841
Phase	Preclinical
Structure Type	MOL
InChI Key	CZPKRNKXNIHHII-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

255.2

MW (Da)

-0.81

ALogP

HBA

HBD

121.5

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] A CHEMBL3358	IC50	5.8	5.8	1580.0	1
Amine oxidase [flavin-containing] B CHEMBL2993	IC50	5.36	5.36	4330.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] A	IC50	=	1580.0	nM	5.8	Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate prei...	29126721
Amine oxidase [flavin-containing] B	IC50	=	4330.0	nM	5.36	Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate prei...	29126721

PubMed	DOI	Target Context	# Activities
21470723	10.1016/j.ejmech.2011.03.020	Aspergillus niger	2
21470723	10.1016/j.ejmech.2011.03.020	Aspergillus flavus	2
21470723	10.1016/j.ejmech.2011.03.020	Aspergillus fumigatus	2
21470723	10.1016/j.ejmech.2011.03.020	Trichoderma viride	2
21470723	10.1016/j.ejmech.2011.03.020	Molecular identity unknown	2
21470723	10.1016/j.ejmech.2011.03.020	Curvularia australiensis	2
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