Compound Detail

CHEMBL3958859

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CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc(Sc2ccccc2C(=O)O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3958859
Phase	Preclinical
Structure Type	MOL
InChI Key	UQMZRNVNHHEEKU-HEKOIHICSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

534.8

MW (Da)

9.64

ALogP

HBA

HBD

77.8

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.82

IC50 2 meas. best 5.17

Ki 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.82	6.55	150.0	2
Acetylcholinesterase CHEMBL4078	IC50	5.17	5.17	6770.0	1
Cholinesterase CHEMBL5763	IC50	4.71	4.71	19700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	150.0	nM	6.82	Neuroprotective activity against okadaic acid-induced tau phosphorylation-mediat...	27376495
NON-PROTEIN TARGET	EC50	=	520.0	nM	6.28	Neuroprotective activity against oligomycine/rotenone-induced oxidative stress-m...	27376495
Acetylcholinesterase	IC50	=	6770.0	nM	5.17	Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su...	27376495
Cholinesterase	IC50	=	19700.0	nM	4.71	Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate in...	27376495

PubMed	DOI	Target Context	# Activities
27376495	10.1016/j.ejmech.2016.06.036	Acetylcholinesterase	18
27376495	10.1016/j.ejmech.2016.06.036	NON-PROTEIN TARGET	6
27376495	10.1016/j.ejmech.2016.06.036	Cholinesterase	2
27376495	10.1016/j.ejmech.2016.06.036	HepG2	2
27376495	10.1016/j.ejmech.2016.06.036	SH-SY5Y	1

Data from ChEMBL 36 via Core Engine