Compound Detail

CHEMBL596313

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CCNC(=S)N1NC2=C(CCCC2)C1c1ccco1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL596313
Phase	Preclinical
Structure Type	MOL
InChI Key	QGPMLMREOAIHHL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

277.4

MW (Da)

2.86

ALogP

HBA

HBD

40.4

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.56

Ki 2 meas. best 5.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] B CHEMBL2993	Ki	5.71	5.71	1950.0	1
Amine oxidase [flavin-containing] B CHEMBL2993	IC50	5.56	5.56	2770.0	1
Amine oxidase [flavin-containing] A CHEMBL3358	Ki	5.37	5.37	4260.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] B	Ki	=	1950.0	nM	5.71	Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically	19682910
Amine oxidase [flavin-containing] B	IC50	=	2770.0	nM	5.56	Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically	19682910
Amine oxidase [flavin-containing] A	Ki	=	4260.0	nM	5.37	Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically	19682910

PubMed	DOI	Target Context	# Activities
19682910	10.1016/j.bmc.2009.07.033	Amine oxidase [flavin-containing] A	2
19682910	10.1016/j.bmc.2009.07.033	Amine oxidase [flavin-containing] B	2
19682910	10.1016/j.bmc.2009.07.033	Unchecked	1

Data from ChEMBL 36 via Core Engine