Compound Detail

CHEMBL3623556

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3623556
Phase	Preclinical
Structure Type	MOL
InChI Key	KIPNKBSUTXPLGR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

202.2

MW (Da)

2.30

ALogP

HBA

HBD

34.9

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL2046266	IC50	7.6	7.59	25.2	2
Acetylcholinesterase CHEMBL220	IC50	7.07	7.015	85.9	2
Unchecked CHEMBL612545	IC50	6.73	6.535	185.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	25.2	nM	7.6	Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellm...	26386602
Acetylcholinesterase	IC50	=	26.3	nM	7.58	Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellm...	26386602
Acetylcholinesterase	IC50	=	85.9	nM	7.07	Inhibition of recombinant human AChE after 60 mins by Ellman assay	26386602
Acetylcholinesterase	IC50	=	110.0	nM	6.96	Inhibition of recombinant human AChE after 10 mins by Ellman assay	26386602
Unchecked	IC50	=	185.0	nM	6.73	Inhibition of recombinant Anopheles gambiae AChE G119S mutant after 60 mins by E...	26386602
Unchecked	IC50	=	452.0	nM	6.34	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	4
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