Compound Detail

CHEMBL3623551

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3623551
Phase	Preclinical
Structure Type	MOL
InChI Key	YYGHBQVPXHKCRO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

234.2

MW (Da)

2.99

ALogP

HBA

HBD

34.9

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL2046266	IC50	9.17	8.865	0.7	2
Acetylcholinesterase CHEMBL220	IC50	8.64	8.53	2.3	2
Unchecked CHEMBL612545	IC50	5.76	5.76	1730.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	0.68	nM	9.17	Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellm...	26386602
Acetylcholinesterase	IC50	=	2.27	nM	8.64	Inhibition of recombinant human AChE after 60 mins by Ellman assay	26386602
Acetylcholinesterase	IC50	=	2.75	nM	8.56	Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellm...	26386602
Acetylcholinesterase	IC50	=	3.77	nM	8.42	Inhibition of recombinant human AChE after 10 mins by Ellman assay	26386602
Unchecked	IC50	=	1730.0	nM	5.76	Inhibition of recombinant Anopheles gambiae AChE G119S mutant after 60 mins by E...	26386602

PubMed	DOI	Target Context	# Activities
26386602	10.1016/j.bmcl.2015.09.019	Acetylcholinesterase	6
26386602	10.1016/j.bmcl.2015.09.019	No relevant target	4
26386602	10.1016/j.bmcl.2015.09.019	Unchecked	3
26386602	10.1016/j.bmcl.2015.09.019	Anopheles gambiae	3

Data from ChEMBL 36 via Core Engine