Compound Detail

CHEMBL145503

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cc(=O)oc2cc(OCc3cccc([N+](=O)[O-])c3)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL145503
Phase	Preclinical
Structure Type	MOL
InChI Key	AFDMKZBWSPXVRV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

311.3

MW (Da)

3.59

ALogP

HBA

HBD

82.6

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	8.49	8.49	3.2	1
Amine oxidase [flavin-containing] B CHEMBL2993	IC50	7.88	7.88	13.2	2
Amine oxidase [flavin-containing] A CHEMBL3358	IC50	6.9	6.9	125.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] B	IC50	=	3.236	nM	8.49	Inhibition of human supersomes MAOB	17034132
Amine oxidase [flavin-containing] B	IC50	=	13.18	nM	7.88	Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%	11123983
Amine oxidase [flavin-containing] B	IC50	=	13.18	nM	7.88	Inhibition of rat brain MAOB	17034132
Amine oxidase [flavin-containing] A	IC50	=	125.89	nM	6.9	Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%	11123983

PubMed	DOI	Target Context	# Activities
17034132	10.1021/jm060441e	Amine oxidase [flavin-containing] B	2
11123983	10.1021/jm001028o	Amine oxidase [flavin-containing] A	1
11123983	10.1021/jm001028o	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine