Compound Detail

CHEMBL3322161

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O=C(Cc1cc(=O)oc2cc(O)ccc12)NNC(=S)Nc1c2c(nc3ccccc13)CCCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3322161
Phase	Preclinical
Structure Type	MOL
InChI Key	LSJUOQUGCKLCKO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

474.5

MW (Da)

3.49

ALogP

HBA

HBD

116.5

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.85

Ki 2 meas. best 5.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	5.85	5.85	1420.0	1
Acetylcholinesterase CHEMBL220	Ki	5.71	4.87	1940.0	2
Acetylcholinesterase CHEMBL220	IC50	5.09	5.09	8170.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	1420.0	nM	5.85	Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine subst...	25089370
Acetylcholinesterase	Ki	=	1940.0	nM	5.71	Inhibition of human recombinant AChE assessed as dissociation constant for enzym...	25089370
Acetylcholinesterase	IC50	=	8170.0	nM	5.09	Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthioc...	25089370
Acetylcholinesterase	Ki	=	92800.0	nM	4.03	Inhibition of human recombinant AChE assessed as dissociation constant for enzym...	25089370

PubMed	DOI	Target Context	# Activities
25089370	10.1021/jm5008648	Acetylcholinesterase	3
25089370	10.1021/jm5008648	Cholinesterase	1
25089370	10.1021/jm5008648	Unchecked	1

Data from ChEMBL 36 via Core Engine