Compound Detail

CHEMBL3182739

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Oc1ccc(CCNc2c3c(nc4ccccc24)CCCC3)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3182739
Phase	Preclinical
Structure Type	MOL
InChI Key	OFLOLCWSTYMAGI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

334.4

MW (Da)

4.18

ALogP

HBA

HBD

65.4

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.55

IC50 1 meas. best 5.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL5763	Ki	7.55	7.22	28.0	2
Acetylcholinesterase CHEMBL4078	Ki	6.23	6.145	590.0	2
Unchecked CHEMBL612545	IC50	5.44	5.44	3605.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	Ki	=	28.0	nM	7.55	Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-su...	31376562
Cholinesterase	Ki	=	128.0	nM	6.89	Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-in...	31376562
Acetylcholinesterase	Ki	=	590.0	nM	6.23	Inhibition of electric eel AChE assessed as dissociation constant for enzyme-sub...	31376562
Acetylcholinesterase	Ki	=	870.0	nM	6.06	Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inh...	31376562
Unchecked	IC50	=	3605.79	nM	5.44	Inhibition of Plasmodium vivax aminopeptidase-M18	30929948

PubMed	DOI	Target Context	# Activities
31376562	10.1016/j.ejmech.2019.07.053	Acetylcholinesterase	3
31376562	10.1016/j.ejmech.2019.07.053	Cholinesterase	2
30929948	10.1016/j.bmc.2019.03.039	Unchecked	1

Data from ChEMBL 36 via Core Engine