Compound Detail

CHEMBL343365

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C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL343365
Phase	Preclinical
Structure Type	MOL
InChI Key	XIHQWIIPJIXLEO-FXHHUKKCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

466.7

MW (Da)

5.36

ALogP

HBA

HBD

52.6

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 4.54

Ki 1 meas. best 4.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	Ki	4.79	4.79	16200.0	1
Cholinesterase CHEMBL1914	IC50	4.54	4.54	28900.0	1
Acetylcholinesterase CHEMBL220	IC50	4.11	4.11	77624.7	1
Acetylcholinesterase CHEMBL4780	IC50	4.11	4.11	78200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	Ki	=	16200.0	nM	4.79	In vitro binding affinity was determined against butyrylcholinesterase from torp...	14584959
Cholinesterase	IC50	=	28900.0	nM	4.54	In vitro anticholinesterase activity against butyrylcholinesterase from torpedo ...	14584959
Acetylcholinesterase	IC50	=	78200.0	nM	4.11	In vitro anticholinesterase activity was determined against acetylcholinesterase...	14584959
Acetylcholinesterase	IC50	=	77624.71	nM	4.11	Compound was tested for the in silico inhibition of acetylcholinesterase	14643329

PubMed	DOI	Target Context	# Activities
14584959	10.1021/jm0309194	Acetylcholinesterase	2
14584959	10.1021/jm0309194	Cholinesterase	2
14643329	10.1016/j.bmcl.2003.09.034	Acetylcholinesterase	1

Data from ChEMBL 36 via Core Engine