Compound Detail

CHEMBL506301

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O=C1Nc2ccc(/C=C/c3cccc(F)c3)cc2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL506301
Phase	Preclinical
Structure Type	MOL
InChI Key	UQOGXLMBLXKBJJ-SNAWJCMRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

267.3

MW (Da)

3.13

ALogP

HBA

HBD

46.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.22

IC50 1 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.52	7.52	30.1	1
Amine oxidase [flavin-containing] B CHEMBL2039	Ki	6.22	6.22	600.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	Ki	5.66	5.66	2200.0	1
Unchecked CHEMBL612545	Ki	5.35	5.35	4500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	30.1	nM	7.52	Inhibition of baboon liver MAOB	19342233
Amine oxidase [flavin-containing] B	Ki	=	600.0	nM	6.22	Inhibition of recombinant wild-type MAOB from human liver expressed in Pichia pa...	19342233
Amine oxidase [flavin-containing] A	Ki	=	2200.0	nM	5.66	Inhibition of recombinant wild-type MAOA from human liver expressed in Pichia pa...	19342233
Unchecked	Ki	=	4500.0	nM	5.35	Inhibition of human MAOB 1199A mutant	19342233

PubMed	DOI	Target Context	# Activities
19342233	10.1016/j.bmcl.2009.03.030	Unchecked	3
19342233	10.1016/j.bmcl.2009.03.030	Amine oxidase [flavin-containing] A	1
19342233	10.1016/j.bmcl.2009.03.030	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine