Compound Detail

CHEMBL3920392

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CC(C)=CCc1cc(O)cc(Sc2ccccc2C(=O)O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3920392
Phase	Preclinical
Structure Type	MOL
InChI Key	YLBDHHKLJYSCEH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.4

MW (Da)

4.46

ALogP

HBA

HBD

77.8

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.27

IC50 1 meas. best 5.1

Ki 1 meas. best 9.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	Ki	9.66	9.66	0.2	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.27	5.8	540.0	2
Acetylcholinesterase CHEMBL4078	IC50	5.1	5.1	7880.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	Ki	=	0.221	nM	9.66	Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su...	27376495
NON-PROTEIN TARGET	EC50	=	540.0	nM	6.27	Neuroprotective activity against okadaic acid-induced tau phosphorylation-mediat...	27376495
NON-PROTEIN TARGET	EC50	=	4650.0	nM	5.33	Neuroprotective activity against oligomycine/rotenone-induced oxidative stress-m...	27376495
Acetylcholinesterase	IC50	=	7880.0	nM	5.1	Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su...	27376495

PubMed	DOI	Target Context	# Activities
27376495	10.1016/j.ejmech.2016.06.036	Acetylcholinesterase	17
27376495	10.1016/j.ejmech.2016.06.036	NON-PROTEIN TARGET	4
27376495	10.1016/j.ejmech.2016.06.036	SH-SY5Y	1
27376495	10.1016/j.ejmech.2016.06.036	Cholinesterase	1
27376495	10.1016/j.ejmech.2016.06.036	HepG2	1

Data from ChEMBL 36 via Core Engine