Compound Detail

CHEMBL3623557

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3623557
Phase	Preclinical
Structure Type	MOL
InChI Key	QYQDDTYKNXOHKG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

216.2

MW (Da)

2.69

ALogP

HBA

HBD

34.9

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL2046266	IC50	7.63	7.585	23.4	2
Acetylcholinesterase CHEMBL220	IC50	6.83	6.815	149.0	2
Unchecked CHEMBL612545	IC50	6.53	6.315	297.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	23.4	nM	7.63	Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellm...	26386602
Acetylcholinesterase	IC50	=	29.1	nM	7.54	Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellm...	26386602
Acetylcholinesterase	IC50	=	149.0	nM	6.83	Inhibition of recombinant human AChE after 10 mins by Ellman assay	26386602
Acetylcholinesterase	IC50	=	158.0	nM	6.8	Inhibition of recombinant human AChE after 60 mins by Ellman assay	26386602
Unchecked	IC50	=	297.0	nM	6.53	Inhibition of recombinant Anopheles gambiae AChE G119S mutant after 60 mins by E...	26386602
Unchecked	IC50	=	797.0	nM	6.1	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