Compound Detail

CHEMBL5083613

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CN(Cc1ccccc1)Cc1ccc(COc2ccc3c(C(F)F)cc(=O)oc3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5083613
Phase	Preclinical
Structure Type	MOL
InChI Key	KUBYHRTYKKZBKV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.5

MW (Da)

5.94

ALogP

HBA

HBD

42.7

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	6.89	6.89	130.0	1
Cholinesterase CHEMBL5763	IC50	6.37	6.37	430.0	1
Acetylcholinesterase CHEMBL220	IC50	6.25	6.25	560.0	1

Parameter	Value	Units	Species
T1/2	0.1633	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] B	IC50	=	130.0	nM	6.89	Inhibition of human recombinant MAO-B expressed in supersomes assessed as inhibi...	35195417
Cholinesterase	IC50	=	430.0	nM	6.37	Inhibition of horse serum BChE by Ellman's spectrophotometric assay	35195417
Acetylcholinesterase	IC50	=	560.0	nM	6.25	Inhibition of human recombinant AChE by Ellman's spectrophotometric assay	35195417

PubMed	DOI	Target Context	# Activities
35195417	10.1021/acs.jmedchem.1c01784	No relevant target	3
35195417	10.1021/acs.jmedchem.1c01784	ADMET	2
35195417	10.1021/acs.jmedchem.1c01784	Amine oxidase [flavin-containing] B	1
35195417	10.1021/acs.jmedchem.1c01784	Acetylcholinesterase	1
35195417	10.1021/acs.jmedchem.1c01784	Cholinesterase	1
35195417	10.1021/acs.jmedchem.1c01784	Amine oxidase [flavin-containing] A	1
35195417	10.1021/acs.jmedchem.1c01784	Unchecked	1

Data from ChEMBL 36 via Core Engine