Compound Detail

CHEMBL343054

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C/C=C(\C)C(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H]2CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL343054
Phase	Preclinical
Structure Type	MOL
InChI Key	MRIVWKAJWKKYCM-WSURCRKTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.7

MW (Da)

4.48

ALogP

HBA

HBD

78.9

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 4.42

Ki 2 meas. best 4.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	Ki	4.58	4.58	26300.0	1
Cholinesterase CHEMBL1914	IC50	4.42	4.42	38360.0	1
Acetylcholinesterase CHEMBL220	IC50	4.21	4.21	61659.5	1
Acetylcholinesterase CHEMBL4780	IC50	4.21	4.21	61300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	Ki	=	26300.0	nM	4.58	In vitro binding affinity was determined against butyrylcholinesterase from torp...	14584959
Cholinesterase	IC50	=	38360.0	nM	4.42	In vitro anticholinesterase activity against butyrylcholinesterase from torpedo ...	14584959
Acetylcholinesterase	IC50	=	61300.0	nM	4.21	In vitro anticholinesterase activity was determined against acetylcholinesterase...	14584959
Acetylcholinesterase	IC50	=	61659.5	nM	4.21	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