Compound Detail

CHEMBL3819383

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COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3819383
Phase	Preclinical
Structure Type	MOL
InChI Key	CEOUELPNODHWPJ-PKNBQFBNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.6

MW (Da)

4.05

ALogP

HBA

HBD

67.9

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	6.61	6.61	245.0	1
Acetylcholinesterase CHEMBL4078	IC50	6.54	6.54	290.0	1
Acetylcholinesterase CHEMBL220	IC50	6.47	6.47	339.0	1
Cholinesterase CHEMBL5763	IC50	6.17	6.17	670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	245.0	nM	6.61	Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed...	-
Acetylcholinesterase	IC50	=	290.0	nM	6.54	Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed...	-
Acetylcholinesterase	IC50	=	339.0	nM	6.47	Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins fo...	-
Cholinesterase	IC50	=	670.0	nM	6.17	Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followe...	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C6MD00053C	Acetylcholinesterase	2
-	10.1039/C6MD00053C	Cholinesterase	2
-	10.1039/C6MD00053C	Unchecked	2
-	10.1039/C6MD00053C	No relevant target	2
-	10.1039/C6MD00053C	ADMET	1

Data from ChEMBL 36 via Core Engine