Compound Detail

CHEMBL5270151

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CN1CCN(CCCOC(=O)c2ccc3ccccc3c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5270151
Phase	Preclinical
Structure Type	MOL
InChI Key	XGWTYMRRVDFIEO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.4

MW (Da)

2.63

ALogP

HBA

HBD

32.8

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 4.36

Ki 2 meas. best 8.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(3) dopamine receptor CHEMBL234	Ki	8.51	8.51	3.1	1
Histamine H3 receptor CHEMBL264	Ki	5.96	5.96	1100.0	1
Cholinesterase CHEMBL5763	IC50	4.36	4.36	43700.0	1
Acetylcholinesterase CHEMBL4078	IC50	4.01	4.01	97800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(3) dopamine receptor	Ki	=	3.1	nM	8.51	Binding affinity to human D3 receptor expressed in CHO cells assessed as inhibit...	36542960
Histamine H3 receptor	Ki	=	1100.0	nM	5.96	Binding affinity to human H3 receptor assessed as inhibition constant incubated ...	36542960
Cholinesterase	IC50	=	43700.0	nM	4.36	Inhibition of equine BChE using acetylthiocholine chloride as substrate preincub...	36542960
Acetylcholinesterase	IC50	=	97800.0	nM	4.01	Inhibition of electrical eel AChE using acetylthiocholine chloride as substrate ...	36542960

PubMed	DOI	Target Context	# Activities
36542960	10.1016/j.bmc.2022.117132	Acetylcholinesterase	2
36542960	10.1016/j.bmc.2022.117132	Cholinesterase	2
36542960	10.1016/j.bmc.2022.117132	Histamine H3 receptor	2
36542960	10.1016/j.bmc.2022.117132	D(3) dopamine receptor	2

Data from ChEMBL 36 via Core Engine