Compound Detail

CHEMBL3623549

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CCC(C)n1cc(C(=O)C(F)(F)F)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3623549
Phase	Preclinical
Structure Type	MOL
InChI Key	GIGJIIJGHXYZQW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

220.2

MW (Da)

2.60

ALogP

HBA

HBD

34.9

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL2046266	IC50	8.64	8.625	2.3	2
Acetylcholinesterase CHEMBL220	IC50	8.19	8.12	6.5	2
Unchecked CHEMBL612545	IC50	5.63	5.36	2340.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	2.29	nM	8.64	Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellm...	26386602
Acetylcholinesterase	IC50	=	2.47	nM	8.61	Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellm...	26386602
Acetylcholinesterase	IC50	=	6.47	nM	8.19	Inhibition of recombinant human AChE after 10 mins by Ellman assay	26386602
Acetylcholinesterase	IC50	=	8.84	nM	8.05	Inhibition of recombinant human AChE after 60 mins by Ellman assay	26386602
Unchecked	IC50	=	2340.0	nM	5.63	Inhibition of recombinant Anopheles gambiae AChE G119S mutant after 60 mins by E...	26386602
Unchecked	IC50	=	8180.0	nM	5.09	Inhibition of Anopheles gambiae AChE G119S mutant after 10 mins by Ellman assay	26386602

PubMed	DOI	Target Context	# Activities
26386602	10.1016/j.bmcl.2015.09.019	Acetylcholinesterase	6
26386602	10.1016/j.bmcl.2015.09.019	Unchecked	2
26386602	10.1016/j.bmcl.2015.09.019	Anopheles gambiae	1

Data from ChEMBL 36 via Core Engine