Compound Detail

CHEMBL3407583

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C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3407583
Phase	Preclinical
Structure Type	MOL
InChI Key	JIHVXAPKKMMRTK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.6

MW (Da)

5.30

ALogP

HBA

HBD

31.5

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	5.15	5.15	7100.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	5.04	5.04	9100.0	1
Acetylcholinesterase CHEMBL220	IC50	4.81	4.81	15400.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	4.46	4.46	35100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	7100.0	nM	5.15	Inhibition of recombinant human BuChE expressed in HEK293 cells preincubated for...	25418133
Amine oxidase [flavin-containing] A	IC50	=	9100.0	nM	5.04	Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells pre...	25418133
Acetylcholinesterase	IC50	=	15400.0	nM	4.81	Inhibition of recombinant human AChE expressed in HEK293 cells preincubated for ...	25418133
Amine oxidase [flavin-containing] B	IC50	=	35100.0	nM	4.46	Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells pre...	25418133

PubMed	DOI	Target Context	# Activities
25418133	10.1021/jm501501a	Unchecked	2
25418133	10.1021/jm501501a	Cholinesterase	1
25418133	10.1021/jm501501a	Acetylcholinesterase	1
25418133	10.1021/jm501501a	Amine oxidase [flavin-containing] B	1
25418133	10.1021/jm501501a	Amine oxidase [flavin-containing] A	1

Data from ChEMBL 36 via Core Engine