Compound Detail

CHEMBL4741039

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CC1CCN(CCCCCCOc2ccc3oc4cc(Cl)ccc4c(=O)c3c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4741039
Phase	Preclinical
Structure Type	MOL
InChI Key	DONNAKRKYALRDB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.0

MW (Da)

6.27

ALogP

HBA

HBD

42.7

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.25

Ki 1 meas. best 6.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H3 receptor CHEMBL264	Ki	6.28	6.28	520.0	1
Acetylcholinesterase CHEMBL4078	IC50	6.25	6.25	561.0	1
Cholinesterase CHEMBL5763	IC50	5.82	5.82	1510.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	5.79	5.79	1642.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H3 receptor	Ki	=	520.0	nM	6.28	Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 ...	32882609
Acetylcholinesterase	IC50	=	561.0	nM	6.25	Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins fol...	32882609
Cholinesterase	IC50	=	1510.0	nM	5.82	Inhibition of equine serum BChE using BTCI as substrate incubated for 5 mins fol...	32882609
Amine oxidase [flavin-containing] B	IC50	=	1642.0	nM	5.79	Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI cell...	32882609

PubMed	DOI	Target Context	# Activities
32882609	10.1016/j.ejmech.2020.112743	Amine oxidase [flavin-containing] A	2
32882609	10.1016/j.ejmech.2020.112743	Histamine H3 receptor	1
32882609	10.1016/j.ejmech.2020.112743	Acetylcholinesterase	1
32882609	10.1016/j.ejmech.2020.112743	Cholinesterase	1
32882609	10.1016/j.ejmech.2020.112743	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine