TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 329.319 | Formula: C18H14F3N3
H donors: 1 H acceptors: 2 LogP: 4.01 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Nc1c2CCCc2nc2c1c(cc(n2)c1ccccc1)C(F)(F)F
InChi: 1S/C18H14F3N3/c19-18(20,21)12-9-14(10-5-2-1-3-6-10)24-17-15(12)16(22)11-7-4-8-13(11)23-17/h1-3,5-6,9H,4,7-8H2,(H2,22,23,24)
InChiKey: TYHRWNPKDSIWRP-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	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	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)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	carboxylesterase 5A	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 granulosus	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
Brugia malayi	Carboxylesterase family protein	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
Loa Loa (eye worm)	hypothetical protein	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0032	0.014	0.1105
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0032	0.014	0.1105
Brugia malayi	Protein-tyrosine phosphatase 1	0.0032	0.014	0.014
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0032	0.014	0.1105
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0032	0.014	0.1105
Onchocerca volvulus		0.0032	0.014	0.0151
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.1271	1
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1271	0.1351
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.0032	0.014	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.1271	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0032	0.014	0.1105
Schistosoma mansoni	protein tyrosine phosphatase	0.0032	0.014	0.1105
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Brugia malayi	hypothetical protein	0.0032	0.014	0.014
Onchocerca volvulus		0.0032	0.014	0.0151
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0032	0.014	0.0149
Echinococcus multilocularis	receptor type tyrosine protein phosphatase H	0.0032	0.014	0.1105
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0032	0.014	0.1105
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0058	0.0735	0.5784
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0032	0.014	0.0149
Schistosoma mansoni	protein tyrosine phosphatase	0.0032	0.014	0.1105
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Onchocerca volvulus		0.0032	0.014	0.0151
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0058	0.0735	0.5784
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0032	0.014	0.1105
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0032	0.014	0.0149
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0032	0.014	0.0149
Brugia malayi	hypothetical protein	0.0032	0.014	0.014
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0032	0.014	0.1105
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.1271	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0032	0.014	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Schistosoma mansoni	receptor protein tyrosine phosphatase r (pcptp1)	0.0032	0.014	0.1105
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0032	0.014	0.1105
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Loa Loa (eye worm)	protein-tyrosine-phosphatase	0.0032	0.014	0.0149
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0058	0.0735	0.5784
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0032	0.014	0.0149
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0032	0.014	0.0149
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0032	0.014	0.1105
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Onchocerca volvulus		0.0032	0.014	0.0151
Onchocerca volvulus		0.0032	0.014	0.0151
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0032	0.014	0.1105
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0032	0.014	0.1105
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0058	0.0735	0.5784
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Onchocerca volvulus		0.0032	0.014	0.0151
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0058	0.0735	0.5784
Onchocerca volvulus		0.0032	0.014	0.0151
Brugia malayi	Dual specificity protein phosphatase CDC14B	0.0032	0.014	0.014
Echinococcus granulosus	acetylcholinesterase	0.0082	0.1271	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0032	0.014	0.5
Onchocerca volvulus		0.0032	0.014	0.0151
Brugia malayi	protein-tyrosine phosphatase Lar-like precursor, putative	0.0032	0.014	0.014
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0032	0.014	0.0149
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0058	0.0735	0.5784
Loa Loa (eye worm)	carboxylesterase	0.0082	0.1271	0.1351
Onchocerca volvulus		0.0032	0.014	0.0151
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Loa Loa (eye worm)	dual specificity protein phosphatase CDC14B	0.0032	0.014	0.0149
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0032	0.014	0.0149
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.0032	0.014	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0058	0.0735	0.5784
Brugia malayi	hypothetical protein	0.0032	0.014	0.014
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0032	0.014	0.1105
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0032	0.014	0.1105
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Onchocerca volvulus		0.0032	0.014	0.0151
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0058	0.0735	0.5784
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Schistosoma mansoni	protein-tyrosine phosphatase n9	0.0032	0.014	0.1105
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0032	0.014	0.0149
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0032	0.014	0.1105
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0032	0.014	0.1105
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0032	0.014	0.1105
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0032	0.014	0.1105
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Brugia malayi	hypothetical protein	0.0032	0.014	0.014
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0032	0.014	0.5
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0032	0.014	0.1105
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Echinococcus granulosus	acetylcholinesterase	0.0082	0.1271	1
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Echinococcus multilocularis	protein tyrosine phosphatase n9	0.0032	0.014	0.1105
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0058	0.0735	0.5784
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1271	0.1351
Onchocerca volvulus		0.0032	0.014	0.0151
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0058	0.0735	0.5784
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Onchocerca volvulus		0.0032	0.014	0.0151
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0032	0.014	0.1105
Loa Loa (eye worm)	protein tyrosine phosphatase	0.0032	0.014	0.0149
Schistosoma mansoni	non-receptor protein-tyrosine phosphatase	0.0032	0.014	0.1105
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0058	0.0735	0.5784
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Loa Loa (eye worm)	hypothetical protein	0.0407	0.867	0.9219
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0032	0.014	0.0149
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0032	0.014	0.1105
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0032	0.014	0.1105
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Schistosoma mansoni	pcd6 interacting protein-related	0.0032	0.014	0.1105
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0407	0.867	0.9219
Loa Loa (eye worm)	hypothetical protein	0.0407	0.867	0.9219
Echinococcus multilocularis	hypothetical protein	0.0032	0.014	0.1105
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.1271	1
Loa Loa (eye worm)	protein-tyrosine phosphatase 1	0.0032	0.014	0.0149
Onchocerca volvulus		0.0032	0.014	0.0151
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0032	0.014	0.1105
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.1271	0.1351
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0032	0.014	0.1105
Onchocerca volvulus		0.0032	0.014	0.0151
Brugia malayi	hypothetical protein	0.0032	0.014	0.014
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Echinococcus multilocularis		0.0032	0.014	0.1105
Trypanosoma brucei	protein tyrosine phosphatase 1	0.0032	0.014	1
Schistosoma mansoni	rgs-gaip interacting protein gipc	0.0032	0.014	0.1105
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Schistosoma mansoni	protein-tyrosine phosphatase non-receptor type nt5	0.0032	0.014	0.1105
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0032	0.014	0.1105
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0032	0.014	0.1105
Leishmania major	tyrosine specific protein phosphatase, putative	0.0032	0.014	1
Onchocerca volvulus		0.0032	0.014	0.0151
Onchocerca volvulus		0.0032	0.014	0.0151
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0032	0.014	0.1105
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0032	0.014	0.1105
Onchocerca volvulus		0.0032	0.014	0.0151
Onchocerca volvulus		0.0433	0.9265	1
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0058	0.0735	0.5784
Onchocerca volvulus		0.0032	0.014	0.0151
Onchocerca volvulus		0.0032	0.014	0.0151
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0058	0.0735	0.0781
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Leishmania major	protein-tyrosine phosphatase 1-like protein	0.0032	0.014	1
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0032	0.014	0.1105
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0032	0.014	0.0149
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.1271	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0032	0.014	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0032	0.014	0.0149
Echinococcus granulosus	protein tyrosine phosphatase n9	0.0032	0.014	0.1105
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0032	0.014	0.0149
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0058	0.0735	0.5784
Onchocerca volvulus		0.0032	0.014	0.0151
Onchocerca volvulus	4.1 G protein, putative homolog	0.0032	0.014	0.0151
Loa Loa (eye worm)	hypothetical protein	0.0439	0.9405	1
Onchocerca volvulus		0.0032	0.014	0.0151
Brugia malayi	Protein-tyrosine phosphatase	0.0032	0.014	0.014
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Entamoeba histolytica	Pten 3-phosphoinositide phosphatase, putative	0.0032	0.014	0.5
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0032	0.014	0.1105
Schistosoma mansoni	protein tyrosine phosphatase	0.0058	0.0735	0.5784
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0058	0.0735	0.5784
Brugia malayi	Carboxylesterase family protein	0.0082	0.1271	0.1271
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.0032	0.014	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0058	0.0735	0.5784
Onchocerca volvulus		0.0032	0.014	0.0151
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0032	0.014	0.1105
Onchocerca volvulus		0.0032	0.014	0.0151
Giardia lamblia	Protein tyrosine phosphatase	0.0032	0.014	0.5
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0032	0.014	0.1105
Trichomonas vaginalis	pten, drome, putative	0.0032	0.014	0.5
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0032	0.014	0.014
Brugia malayi	Carboxylesterase family protein	0.0082	0.1271	0.1271
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0032	0.014	0.1105
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0032	0.014	0.0149

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8.05 uM	Inhibition of AChE (unknown origin) after 10 min by Ellmans method	ChEMBL.	No reference

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: CHEMBL2237999

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1809571