Compound Detail

CHEMBL3623565

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CCC(CC)n1cc(C(=O)CF)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3623565
Phase	Preclinical
Structure Type	MOL
InChI Key	NWHBKNONEOGQEO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

198.2

MW (Da)

2.40

ALogP

HBA

HBD

34.9

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL2046266	IC50	6.47	6.46	337.0	2
Unchecked CHEMBL612545	IC50	5.52	5.52	2990.0	2
Acetylcholinesterase CHEMBL220	IC50	5.29	5.285	5190.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	337.0	nM	6.47	Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellm...	26386602
Acetylcholinesterase	IC50	=	355.0	nM	6.45	Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellm...	26386602
Unchecked	IC50	=	3000.0	nM	5.52	Inhibition of recombinant Anopheles gambiae AChE G119S mutant after 60 mins by E...	26386602
Unchecked	IC50	=	2990.0	nM	5.52	Inhibition of Anopheles gambiae AChE G119S mutant after 10 mins by Ellman assay	26386602
Acetylcholinesterase	IC50	=	5190.0	nM	5.29	Inhibition of recombinant human AChE after 60 mins by Ellman assay	26386602
Acetylcholinesterase	IC50	=	5290.0	nM	5.28	Inhibition of recombinant human AChE after 10 mins by Ellman assay	26386602

PubMed	DOI	Target Context	# Activities
26386602	10.1016/j.bmcl.2015.09.019	Acetylcholinesterase	5
26386602	10.1016/j.bmcl.2015.09.019	Anopheles gambiae	3
26386602	10.1016/j.bmcl.2015.09.019	Unchecked	2

Data from ChEMBL 36 via Core Engine