Compound Detail

CHEMBL3416654

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COc1ccc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3416654
Phase	Preclinical
Structure Type	MOL
InChI Key	YWHGWLVJNDHIIG-JCMHNJIXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.5

MW (Da)

4.18

ALogP

HBA

HBD

48.0

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 6.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	IC50	6.07	6.07	845.0	1
Acetylcholinesterase CHEMBL4078	IC50	6.07	6.07	845.0	1
Cholinesterase CHEMBL5763	IC50	5.16	5.16	6870.0	1

Parameter	Value	Units	Species
T1/2	0.1867	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	845.0	nM	6.07	Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide...	25768702
Acetylcholinesterase	IC50	=	845.0	nM	6.07	Inhibition of AChE (unknown origin)	33271454
Cholinesterase	IC50	=	6870.0	nM	5.16	Inhibition of equine serum butyrylcholine esterase incubated for 15 mins using S...	25768702

PubMed	DOI	Target Context	# Activities
25768702	10.1016/j.ejmech.2015.02.055	Liver microsome	2
25768702	10.1016/j.ejmech.2015.02.055	Cholinesterase	1
25768702	10.1016/j.ejmech.2015.02.055	Acetylcholinesterase	1
25768702	10.1016/j.ejmech.2015.02.055	No relevant target	1
25768702	10.1016/j.ejmech.2015.02.055	Unchecked	1
25768702	10.1016/j.ejmech.2015.02.055	NON-PROTEIN TARGET	1
33271454	10.1016/j.bmc.2020.115895	Acetylcholinesterase	1
38911152	10.1039/d3md00360d	Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2	1

Data from ChEMBL 36 via Core Engine