Compound Detail

CHEMBL3235456

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O=C1CCc2ccc(OCCCN3CCCCC3)cc2N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3235456
Phase	Preclinical
Structure Type	MOL
InChI Key	NAQINJPIEGPLKW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

288.4

MW (Da)

2.83

ALogP

HBA

HBD

41.6

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.21

Ki 2 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	7.05	7.05	89.1	1
Unchecked CHEMBL612545	Ki	6.54	6.54	288.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	5.21	5.21	6200.0	1
Acetylcholinesterase CHEMBL4078	IC50	4.91	4.91	12200.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	4.88	4.88	13100.0	1
Acetylcholinesterase CHEMBL3199	IC50	4.78	4.78	16500.0	1
Unchecked CHEMBL612545	IC50	4.64	4.64	22900.0	1
Cholinesterase CHEMBL5763	IC50	4.41	4.41	39000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	89.1	nM	7.05	Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley gui...	24735647
Unchecked	Ki	=	288.0	nM	6.54	Displacement of [3H]-DTG from sigma 2 receptor in Dunkin Hartley guinea pig memb...	24735647
Amine oxidase [flavin-containing] B	IC50	=	6200.0	nM	5.21	Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse...	28487125
Acetylcholinesterase	IC50	=	12200.0	nM	4.91	Inhibition of electric eel AChE using acetylthiocholine chloride as substrate af...	28487125
Amine oxidase [flavin-containing] A	IC50	=	13100.0	nM	4.88	Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse...	28487125
Acetylcholinesterase	IC50	=	16500.0	nM	4.78	Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as ...	28487125
Unchecked	IC50	=	22900.0	nM	4.64	Inhibition of rat serum BuChE using butyrylthiocholine chloride as substrate aft...	28487125
Cholinesterase	IC50	=	39000.0	nM	4.41	Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate ...	28487125

PubMed	DOI	Target Context	# Activities
28487125	10.1016/j.bmc.2017.03.070	Unchecked	4
24735647	10.1016/j.ejmech.2014.04.019	Unchecked	2
28487125	10.1016/j.bmc.2017.03.070	Acetylcholinesterase	2
24735647	10.1016/j.ejmech.2014.04.019	Sigma non-opioid intracellular receptor 1	1
28487125	10.1016/j.bmc.2017.03.070	Cholinesterase	1
28487125	10.1016/j.bmc.2017.03.070	Amine oxidase [flavin-containing] A	1
28487125	10.1016/j.bmc.2017.03.070	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine