Compound Detail

CHEMBL343780

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C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL343780
Phase	Preclinical
Structure Type	MOL
InChI Key	HZOTXNIDOKRKQY-KQFGCDFKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.7

MW (Da)

5.15

ALogP

HBA

HBD

49.4

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.68

Ki 2 meas. best 5.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	5.68	5.68	2100.0	1
Cholinesterase CHEMBL1914	Ki	5.51	5.51	3080.0	1
Acetylcholinesterase CHEMBL4780	Ki	5.27	5.27	5400.0	1
Acetylcholinesterase CHEMBL220	IC50	5.15	5.15	7079.5	1
Acetylcholinesterase CHEMBL4780	IC50	5.15	5.15	7100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	2100.0	nM	5.68	In vitro anticholinesterase activity against butyrylcholinesterase from torpedo ...	14584959
Cholinesterase	Ki	=	3080.0	nM	5.51	In vitro binding affinity was determined against butyrylcholinesterase from torp...	14584959
Acetylcholinesterase	Ki	=	5400.0	nM	5.27	In vitro binding affinity was determined against acetylcholinesterase from torpe...	14584959
Acetylcholinesterase	IC50	=	7100.0	nM	5.15	In vitro anticholinesterase activity was determined against acetylcholinesterase...	14584959
Acetylcholinesterase	IC50	=	7079.46	nM	5.15	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