Compound Detail

CHEMBL4073401

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COc1ccccc1NC(=S)NCCN1CCCCC1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4073401
Phase	Preclinical
Structure Type	MOL
InChI Key	AHKUQQAPYPVESP-UHFFFAOYSA-N
Parent Compound	CHEMBL4116802
Active Moiety	CHEMBL4116802

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

293.4

MW (Da)

2.47

ALogP

HBA

HBD

36.5

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	4.66	4.66	22000.0	1
Acetylcholinesterase CHEMBL2046266	IC50	4.54	4.36	29000.0	2
Acetylcholinesterase CHEMBL220	IC50	4.5	4.5	32000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	22000.0	nM	4.66	Inhibition of recombinant full length Aedes aegypti AChE1 expressed in baculovir...	28433681
Acetylcholinesterase	IC50	=	29000.0	nM	4.54	Inhibition of recombinant full length Anopheles gambiae AChE1 expressed in bacul...	28433681
Acetylcholinesterase	IC50	=	32000.0	nM	4.5	Inhibition of recombinant human AChE expressed in HEK293F cells using acetylthio...	28433681
Acetylcholinesterase	IC50	=	66000.0	nM	4.18	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	Acetylcholinesterase	3
28433681	10.1016/j.ejmech.2017.03.050	Unchecked	2

Data from ChEMBL 36 via Core Engine