Compound Detail

CHEMBL344593

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C/C(=C\C(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL344593
Phase	Preclinical
Structure Type	MOL
InChI Key	WCBPBBFIAODRLI-AWUJJIRRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.8

MW (Da)

7.02

ALogP

HBA

HBD

23.6

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.39

Ki 2 meas. best 5.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	Ki	5.47	5.47	3400.0	1
Cholinesterase CHEMBL1914	IC50	5.39	5.39	4070.0	1
Acetylcholinesterase CHEMBL4780	Ki	5.39	5.39	4100.0	1
Acetylcholinesterase CHEMBL4780	IC50	5.2	5.2	6300.0	1
Acetylcholinesterase CHEMBL220	IC50	5.19	5.19	6456.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	Ki	=	3400.0	nM	5.47	In vitro binding affinity was determined against butyrylcholinesterase from torp...	14584959
Cholinesterase	IC50	=	4070.0	nM	5.39	In vitro anticholinesterase activity against butyrylcholinesterase from torpedo ...	14584959
Acetylcholinesterase	Ki	=	4100.0	nM	5.39	In vitro binding affinity was determined against acetylcholinesterase from torpe...	14584959
Acetylcholinesterase	IC50	=	6300.0	nM	5.2	In vitro anticholinesterase activity was determined against acetylcholinesterase...	14584959
Acetylcholinesterase	IC50	=	6456.54	nM	5.19	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