Compound Detail

CHEMBL2011405

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1c(O)cc(C2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2011405
Phase	Preclinical
Structure Type	MOL
InChI Key	GMGRYHOHJJROMP-OVCLIPMQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.5

MW (Da)

5.46

ALogP

HBA

HBD

116.5

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.19

Ki 3 meas. best 5.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Butyrylcholinesterase CHEMBL5077	IC50	5.19	5.19	6400.0	1
Butyrylcholinesterase CHEMBL5077	Ki	5.12	5.12	7600.0	1
Acetylcholinesterase CHEMBL220	IC50	4.64	4.64	22900.0	1
Acetylcholinesterase CHEMBL220	Ki	4.52	4.52	30100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Butyrylcholinesterase	IC50	=	6400.0	nM	5.19	Inhibition of equine BChE assessed as butyrylthiocholine iodide hydrolysis after...	22445674
Butyrylcholinesterase	Ki	=	7600.0	nM	5.12	Mixed type inhibition of equine BChE using butyrylthiocholine iodide as substrat...	22445674
Acetylcholinesterase	IC50	=	22900.0	nM	4.64	Inhibition of human erythrocyte AChE assessed as acetylthiocholine iodide hydrol...	22445674
Acetylcholinesterase	Ki	=	30100.0	nM	4.52	Mixed type inhibition of human erythrocyte AChE using acetylthiocholine iodide a...	22445674

PubMed	DOI	Target Context	# Activities
22445674	10.1016/j.bmc.2012.02.044	Acetylcholinesterase	4
22445674	10.1016/j.bmc.2012.02.044	Butyrylcholinesterase	2

Data from ChEMBL 36 via Core Engine