Compound Detail

CHEMBL4784025

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CC1CCN(CCCCCOc2ccc3oc4cc(Cl)ccc4c(=O)c3c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4784025
Phase	Preclinical
Structure Type	MOL
InChI Key	KIAUCSPOPNRBJQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.9

MW (Da)

5.88

ALogP

HBA

HBD

42.7

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.38

Ki 1 meas. best 6.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	6.38	6.38	421.0	1
Histamine H3 receptor CHEMBL264	Ki	6.35	6.35	448.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	5.81	5.81	1538.0	1
Cholinesterase CHEMBL5763	IC50	5.79	5.79	1610.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	421.0	nM	6.38	Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins fol...	32882609
Histamine H3 receptor	Ki	=	448.0	nM	6.35	Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 ...	32882609
Amine oxidase [flavin-containing] B	IC50	=	1538.0	nM	5.81	Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI cell...	32882609
Cholinesterase	IC50	=	1610.0	nM	5.79	Inhibition of equine serum BChE using BTCI as substrate incubated for 5 mins fol...	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