Compound Detail

CHEMBL1823815

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O=C(/C=C1/SC(=O)NC1=O)Nc1cccc(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1823815
Phase	Preclinical
Structure Type	MOL
InChI Key	LNNAUULOSPUWQC-VMPITWQZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

264.3

MW (Da)

1.20

ALogP

HBA

HBD

95.5

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	4.96	4.96	11000.0	1
CDGSH iron-sulfur domain-containing protein 1 CHEMBL1795168	IC50	4.87	4.87	13650.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	4.45	4.45	35260.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] B	IC50	=	11000.0	nM	4.96	Inhibition of human recombinant MAOB by amplex red assay	21742494
CDGSH iron-sulfur domain-containing protein 1	IC50	=	13650.0	nM	4.87	Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged ...	21782425
Amine oxidase [flavin-containing] A	IC50	=	35260.0	nM	4.45	Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conver...	21742494

PubMed	DOI	Target Context	# Activities
21742494	10.1016/j.bmcl.2011.06.060	Amine oxidase [flavin-containing] B	1
21742494	10.1016/j.bmcl.2011.06.060	Amine oxidase [flavin-containing] A	1
21782425	10.1016/j.bmcl.2011.06.111	CDGSH iron-sulfur domain-containing protein 1	1

Data from ChEMBL 36 via Core Engine