Compound Detail

CHEMBL4067639

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C[n+]1c(/C=C/c2cc3ccccc3[nH]2)cc(N2CCOCC2)c2ccccc21.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4067639
Phase	Preclinical
Structure Type	MOL
InChI Key	FBTQRTOCSHSOBR-UHFFFAOYSA-N
Parent Compound	CHEMBL4117547
Active Moiety	CHEMBL4117547

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.5

MW (Da)

4.15

ALogP

HBA

HBD

32.1

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	6.52	6.52	300.0	1
Acetylcholinesterase CHEMBL220	IC50	5.36	5.36	4400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	300.0	nM	6.52	Inhibition of human serum BuChE using butylthiocholine chloride as substrate pre...	28242549
Acetylcholinesterase	IC50	=	4400.0	nM	5.36	Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra...	28242549

PubMed	DOI	Target Context	# Activities
30792100	10.1016/j.bmc.2019.02.024	Staphylococcus aureus	4
28242549	10.1016/j.ejmech.2017.02.042	No relevant target	2
28242549	10.1016/j.ejmech.2017.02.042	Acetylcholinesterase	2
28242549	10.1016/j.ejmech.2017.02.042	Cholinesterase	2
30792100	10.1016/j.bmc.2019.02.024	Enterococcus faecium	2
30792100	10.1016/j.bmc.2019.02.024	Escherichia coli	2
28242549	10.1016/j.ejmech.2017.02.042	Amyloid-beta precursor protein	1
30792100	10.1016/j.bmc.2019.02.024	Bacillus subtilis	1
30792100	10.1016/j.bmc.2019.02.024	Enterococcus faecalis	1
30792100	10.1016/j.bmc.2019.02.024	Acinetobacter baumannii	1
30792100	10.1016/j.bmc.2019.02.024	Klebsiella pneumoniae	1
30792100	10.1016/j.bmc.2019.02.024	Pseudomonas aeruginosa	1
30792100	10.1016/j.bmc.2019.02.024	Enterobacter cloacae	1

Data from ChEMBL 36 via Core Engine