Compound Detail

CHEMBL3402197

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Brc1cccc(COc2ccc3c(c2)OCCO3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3402197
Phase	Preclinical
Structure Type	MOL
InChI Key	LPRUBKCUOVXEHS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.2

MW (Da)

3.80

ALogP

HBA

HBD

27.7

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.35

Ki 1 meas. best 7.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] B CHEMBL2039	Ki	7.39	7.39	41.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	7.35	7.35	45.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	4.77	4.77	16900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] B	Ki	=	41.0	nM	7.39	Competitive inhibition of human recombinant MAOB using kynuramine substrate asse...	25857942
Amine oxidase [flavin-containing] B	IC50	=	45.0	nM	7.35	Inhibition of human recombinant MAOB using kynuramine substrate assessed as redu...	25857942
Amine oxidase [flavin-containing] A	IC50	=	16900.0	nM	4.77	Inhibition of human recombinant MAOA using kynuramine substrate assessed as redu...	25857942

PubMed	DOI	Target Context	# Activities
25857942	10.1016/j.bmcl.2015.03.040	Amine oxidase [flavin-containing] B	4
25857942	10.1016/j.bmcl.2015.03.040	Amine oxidase [flavin-containing] A	1
25857942	10.1016/j.bmcl.2015.03.040	Unchecked	1

Data from ChEMBL 36 via Core Engine