Compound Detail

CHEMBL4077948

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CCN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4077948
Phase	Preclinical
Structure Type	MOL
InChI Key	XZUISZGMTWOTGD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.6

MW (Da)

6.59

ALogP

HBA

HBD

59.0

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	6.34	6.34	460.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	5.89	5.89	1300.0	1
Acetylcholinesterase CHEMBL4078	IC50	4.94	4.94	11500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] B	IC50	=	460.0	nM	6.34	Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse...	28237559
Amine oxidase [flavin-containing] A	IC50	=	1300.0	nM	5.89	Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse...	28237559
Acetylcholinesterase	IC50	=	11500.0	nM	4.94	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate meas...	28237559

PubMed	DOI	Target Context	# Activities
28237559	10.1016/j.bmc.2017.02.027	Unchecked	3
28237559	10.1016/j.bmc.2017.02.027	Acetylcholinesterase	1
28237559	10.1016/j.bmc.2017.02.027	Amine oxidase [flavin-containing] A	1
28237559	10.1016/j.bmc.2017.02.027	Amine oxidase [flavin-containing] B	1
28237559	10.1016/j.bmc.2017.02.027	Amyloid-beta precursor protein	1
28237559	10.1016/j.bmc.2017.02.027	No relevant target	1

Data from ChEMBL 36 via Core Engine