TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 268.329 | Formula: C17H17FN2
H donors: 1 H acceptors: 1 LogP: 3.13 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: CC1=CC2CC(C1)c1c(C2)nc2c(c1N)ccc(c2)F
InChi: 1S/C17H17FN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
InChiKey: CPGLYAIYMGVIIO-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	acetylcholinesterase (Yt blood group)	Starlite/ChEMBL	References
Bos taurus	Acetylcholinesterase	Starlite/ChEMBL	References
Homo sapiens	butyrylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	carboxylesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	acetylcholinesterase 1	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	613 aa	564 aa	30.3 %
Brugia malayi	Carboxylesterase family protein	butyrylcholinesterase	602 aa	546 aa	30.2 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Acetylcholinesterase	613 aa	511 aa	39.9 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	613 aa	627 aa	34.0 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	613 aa	627 aa	33.8 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	613 aa	601 aa	23.6 %
Onchocerca volvulus	Putative nuclear protein	Acetylcholinesterase	613 aa	572 aa	41.6 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	613 aa	573 aa	26.5 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	565 aa	26.0 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	613 aa	569 aa	31.3 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	613 aa	561 aa	24.6 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	613 aa	527 aa	32.3 %
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	613 aa	26.8 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	613 aa	534 aa	23.2 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	552 aa	31.3 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	613 aa	491 aa	26.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	serine/threonine-protein kinase a, putative	0.0547	0	0.5
Echinococcus granulosus	Glutaredoxin protein 5	1.0342	0.6272	0.9004
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	1.0342	0.6272	0.9004
Entamoeba histolytica	protein kinase, putative	1.6165	1	1
Trichomonas vaginalis	AGC family protein kinase	0.5392	0.3102	0.3102
Echinococcus multilocularis	nervana 2	1.0342	0.6272	0.9004
Loa Loa (eye worm)	AGC/AKT protein kinase	1.6165	1	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	1.5734	0.9724	0.96
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.5276	0.3027	0.3027
Entamoeba histolytica	PH domain containing protein kinase, putative	1.0889	0.6622	0.6622
Echinococcus multilocularis	rac serine:threonine kinase	1.0889	0.6622	1
Echinococcus granulosus	nervana 2	1.0342	0.6272	0.9004
Leishmania major	folate/biopterin transporter, putative	0.0547	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.5392	0.3102	0.3102
Trypanosoma brucei	rac serine-threonine kinase, putative	1.6165	1	1
Trichomonas vaginalis	AGC family protein kinase	1.6165	1	1
Trichomonas vaginalis	AGC family protein kinase	1.6165	1	1
Trichomonas vaginalis	AGC family protein kinase	1.6165	1	1
Trichomonas vaginalis	AGC family protein kinase	1.6165	1	1
Echinococcus granulosus	serine/threonine protein kinase	1.0889	0.6622	1
Trichomonas vaginalis	AGC family protein kinase	1.6165	1	1
Schistosoma mansoni	serine/threonine-protein kinase	1.0889	0.6622	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	1.0342	0.6272	0.9004
Echinococcus granulosus	nervana 2	1.0342	0.6272	0.9004
Schistosoma mansoni	serine/threonine-protein kinase	1.0889	0.6622	1
Leishmania major	protein kinase, putative	0.0547	0	0.5
Echinococcus multilocularis	nervana 2	1.0342	0.6272	0.9004
Trichomonas vaginalis	AGC family protein kinase	1.6165	1	1
Trichomonas vaginalis	AGC family protein kinase	0.5823	0.3378	0.3378
Entamoeba histolytica	protein kinase, putative	1.6165	1	1
Giardia lamblia	Kinase, AGC PKA	1.0458	0.6346	0.5
Echinococcus granulosus	serine threonine protein kinase nrc	1.0458	0.6346	0.9216
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0547	0	0.5
Trypanosoma cruzi	Protein kinase B	1.0889	0.6622	1
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	1.0458	0.6346	1
Toxoplasma gondii	AGC kinase	1.5734	0.9724	1
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	1.0458	0.6346	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	1.0458	0.6346	0.9583
Trichomonas vaginalis	AGC family protein kinase	1.6165	1	1
Entamoeba histolytica	protein kinase, putative	0.5392	0.3102	0.3102
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0547	0	0.5
Trypanosoma cruzi	rac serine-threonine kinase, putative	1.0889	0.6622	1
Echinococcus multilocularis	Glutaredoxin protein 5	1.0342	0.6272	0.9004
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	1.0458	0.6346	0.9216
Entamoeba histolytica	protein kinase 2, putative	1.0458	0.6346	0.6346
Entamoeba histolytica	PH domain containing protein kinase, putative	1.0889	0.6622	0.6622
Leishmania major	protein kinase, putative	0.0547	0	0.5
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	1.0458	0.6346	0.9216
Trichomonas vaginalis	AGC family protein kinase	0.5392	0.3102	0.3102
Brugia malayi	p70 ribosomal S6 kinase beta	1.5734	0.9724	0.96
Entamoeba histolytica	protein kinase, putative	1.5734	0.9724	0.9724

Activities

Activity type	Activity value	Assay description	Source	Reference
AI50 (functional)	= 8	Compound was evaluated for the antagonism index	ChEMBL.	11101357
AI50 (functional)	0 nM	Drug concentration that reaches 50% of antagonism index (AI); Not determined	ChEMBL.	10464010
AI50 (functional)	= 8 nM	Drug concentration that reaches 50% of antagonism index (AI).	ChEMBL.	10464010
AI50 (functional)	= 48.6 nM	Drug concentration that reaches 50% of antagonism index (AI).	ChEMBL.	10464010
Fold IC50 (binding)	~ 15	Inhibitory activity of the compound against acetylcholinesterase compared to the IC50 of (-)-9M-HTH	ChEMBL.	10602696
IC50 (binding)	= -8.46	In vitro inhibitory activity against bovine acetylcholinesterase	ChEMBL.	15317459
IC50 (binding)	= 3.49 nM	Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes	ChEMBL.	10464010
IC50 (binding)	= 3.49 nM	Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes	ChEMBL.	10464010
IC50 (binding)	= 3.49 nM	Inhibition of bovine erythrocyte AChE	ChEMBL.	17154513
IC50 (binding)	= 4.58 nM	Inhibition of acetylcholinesterase isolated from Human erythrocytes.	ChEMBL.	11101357
IC50 (binding)	= 4.58 nM	Inhibition of acetylcholinesterase isolated from Human erythrocytes.	ChEMBL.	11101357
IC50 (binding)	= 8.5 nM	Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes	ChEMBL.	10464010
IC50 (binding)	= 8.5 nM	Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes	ChEMBL.	11101357
IC50 (binding)	= 8.5 nM	Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes	ChEMBL.	10464010
IC50 (binding)	= 8.5 nM	Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes	ChEMBL.	11101357
IC50 (binding)	= 8.51 nM	Inhibition of bovine erythrocyte AChE	ChEMBL.	17154513
IC50 (binding)	= 138 nM	Inhibition of butyrylcholinesterase (BChE) activity in human serum	ChEMBL.	10464010
IC50 (binding)	= 138 nM	Inhibition of butyrylcholinesterase (BChE) activity in human serum	ChEMBL.	10464010
IC50 (binding)	= 197 nM	Inhibition of butyrylcholinesterase (BChE) activity in human serum	ChEMBL.	10464010
IC50 (binding)	= 197 nM	Inhibition of butyrylcholinesterase (BChE) in human serum	ChEMBL.	11101357
IC50 (binding)	= 197 nM	Inhibition of butyrylcholinesterase (BChE) activity in human serum	ChEMBL.	10464010
IC50 (binding)	= 197 nM	Inhibition of butyrylcholinesterase (BChE) in human serum	ChEMBL.	11101357
IC50 (binding)	= 1480 nM	Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes	ChEMBL.	10464010
IC50 (binding)	= 1480 nM	Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes	ChEMBL.	10464010
IC50 (binding)	= 2930 nM	Inhibition of butyrylcholinesterase (BChE) activity in human serum	ChEMBL.	10464010
IC50 (binding)	= 2930 nM	Inhibition of butyrylcholinesterase (BChE) activity in human serum	ChEMBL.	10464010
Ratio (binding)	= 1.86	Ratio between IC50 of bovine AChE and human AChE	ChEMBL.	11101357
Ratio (binding)	= 2	Inhibition ratio, (IC50 for human BChE activity) / (IC50 for bovine AChE activity)	ChEMBL.	10464010
Ratio (binding)	= 23	Inhibition ratio, (IC50 for human BChE activity) / (IC50 for bovine AChE activity)	ChEMBL.	10464010
Ratio (binding)	= 40	Inhibition ratio, (IC50 for human BChE activity) / (IC50 for bovine AChE activity)	ChEMBL.	10464010
Ratio (binding)	= 43	Ratio between IC50 of human BChE and human AChE	ChEMBL.	11101357

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL110077
PubChem: 10400842

Bibliographic References

3 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 183180