Compound Detail

CHEMBL4092186

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COc1ccc(NC(=S)NCCN2CCOCC2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4092186
Phase	Preclinical
Structure Type	MOL
InChI Key	GIWMAITYUJGWGK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.9

MW (Da)

1.97

ALogP

HBA

HBD

45.8

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.05	7.05	90.0	1
Acetylcholinesterase CHEMBL2046266	IC50	6.92	6.135	120.0	4
Acetylcholinesterase CHEMBL220	IC50	4.85	4.85	14000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	90.0	nM	7.05	Inhibition of recombinant full length Aedes aegypti AChE1 expressed in baculovir...	28433681
Acetylcholinesterase	IC50	=	120.0	nM	6.92	Inhibition of recombinant full length Anopheles gambiae AChE1 expressed in bacul...	28433681
Acetylcholinesterase	IC50	=	150.0	nM	6.82	Inhibition of AChE1 in Anopheles gambiae body extract using acetylthiocholine io...	28433681
Acetylcholinesterase	IC50	=	190.0	nM	6.72	Inhibition of AChE1 in Anopheles gambiae head extract using acetylthiocholine io...	28433681
Acetylcholinesterase	IC50	=	14000.0	nM	4.85	Inhibition of recombinant human AChE expressed in HEK293F cells using acetylthio...	28433681
Acetylcholinesterase	IC50	=	84000.0	nM	4.08	Inhibition of recombinant full length Anopheles gambiae AChE1 G122S mutant expre...	28433681

PubMed	DOI	Target Context	# Activities
28433681	10.1016/j.ejmech.2017.03.050	Anopheles gambiae	17
28433681	10.1016/j.ejmech.2017.03.050	Aedes aegypti	15
28433681	10.1016/j.ejmech.2017.03.050	Acetylcholinesterase	5
28433681	10.1016/j.ejmech.2017.03.050	Unchecked	2

Data from ChEMBL 36 via Core Engine