TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 366.334 | Formula: C18H17F3N2O3
H donors: 3 H acceptors: 3 LogP: 0.87 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cc1C)c1cccc(c1)C(F)(F)F)CC(C(=O)O)N
InChi: 1S/C18H17F3N2O3/c1-10-7-12(11-3-2-4-13(8-11)18(19,20)21)5-6-15(10)23-16(24)9-14(22)17(25)26/h2-8,14H,9,22H2,1H3,(H,23,24)(H,25,26)
InChiKey: ZUJCVROZZWXJLM-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	excitatory amino acid transporter 2	0.0457	0.275	0.275
Echinococcus granulosus	Excitatory amino acid transporter	0.0457	0.275	0.275
Plasmodium falciparum	metacaspase-like protein	0.0315	0	0.5
Echinococcus multilocularis	neutral amino acid transporter A	0.0457	0.275	0.275
Mycobacterium tuberculosis	Probable C4-dicarboxylate-transport transmembrane protein DctA	0.0457	0.275	0.5
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0315	0	0.5
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0315	0	0.5
Echinococcus granulosus	excitatory amino acid transporter 3	0.0457	0.275	0.275
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0315	0	0.5
Echinococcus granulosus	sodium:dicarboxylate symporter	0.0457	0.275	0.275
Loa Loa (eye worm)	excitatory amino acid transporter	0.0457	0.275	1
Echinococcus multilocularis	neutral amino acid transporter A	0.0457	0.275	0.275
Trypanosoma brucei	metacaspase	0.0315	0	0.5
Echinococcus multilocularis	sodium:dicarboxylate symporter	0.0457	0.275	0.275
Schistosoma mansoni	solute carrier family 1 (glial high affinity glutamate transporter	0.0457	0.275	0.275
Echinococcus granulosus	neutral amino acid transporter A	0.0457	0.275	0.275
Echinococcus multilocularis	excitatory amino acid transporter 2	0.0457	0.275	0.275
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0315	0	0.5
Plasmodium falciparum	metacaspase 1	0.0315	0	0.5
Echinococcus granulosus	caspase	0.083	1	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0315	0	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0315	0	0.5
Echinococcus multilocularis	excitatory amino acid transporter 3	0.0457	0.275	0.275
Loa Loa (eye worm)	hypothetical protein	0.0399	0.164	0.5962
Trypanosoma cruzi	metacaspase 5, putative	0.0315	0	0.5
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0315	0	0.5
Trypanosoma brucei	Metacaspase-4	0.0315	0	0.5
Trypanosoma brucei	metacaspase 5, putative	0.0315	0	0.5
Echinococcus multilocularis	caspase 3	0.0515	0.3885	0.3885
Trypanosoma brucei	metacaspase MCA3	0.0315	0	0.5
Trypanosoma cruzi	metacaspase, putative	0.0315	0	0.5
Onchocerca volvulus	Excitatory amino acid transporter homolog	0.0457	0.275	1
Echinococcus granulosus	caspase 2	0.0399	0.164	0.164
Trichomonas vaginalis	conserved hypothetical protein	0.0315	0	0.5
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0315	0	0.5
Trypanosoma brucei	metacaspase MCA2	0.0315	0	0.5
Echinococcus granulosus	neutral amino acid transporter A	0.0457	0.275	0.275
Echinococcus granulosus	Excitatory amino acid transporter	0.0457	0.275	0.275
Trichomonas vaginalis	conserved hypothetical protein	0.0315	0	0.5
Echinococcus multilocularis	caspase	0.083	1	1
Schistosoma mansoni	caspase-7 (C14 family)	0.083	1	1
Echinococcus multilocularis	neutral amino acid transporter A	0.0457	0.275	0.275
Trypanosoma cruzi	metacaspase, putative	0.0315	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0315	0	0.5
Schistosoma mansoni	caspase-3 (C14 family)	0.083	1	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0315	0	0.5
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0315	0	0.5
Trypanosoma cruzi	metacaspase, putative	0.0315	0	0.5
Brugia malayi	Cell death protein 3 precursor	0.0399	0.164	0.5962
Trichomonas vaginalis	conserved hypothetical protein	0.0315	0	0.5
Chlamydia trachomatis	glutamate symporter	0.0457	0.275	0.5
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0315	0	0.5
Echinococcus multilocularis	caspase 2	0.0399	0.164	0.164
Echinococcus multilocularis	Excitatory amino acid transporter	0.0457	0.275	0.275
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0315	0	0.5
Echinococcus granulosus	caspase 3	0.0515	0.3885	0.3885
Echinococcus granulosus	excitatory amino acid transporter 2	0.0457	0.275	0.275
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.083	1	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0315	0	0.5
Brugia malayi	Excitatory amino acid transporter	0.0457	0.275	1
Echinococcus multilocularis	Excitatory amino acid transporter	0.0457	0.275	0.275
Echinococcus granulosus	neutral amino acid transporter	0.0457	0.275	0.275
Wolbachia endosymbiont of Brugia malayi	Na+/H+-dicarboxylate symporter	0.0457	0.275	0.5
Plasmodium vivax	metacaspase 1, putative	0.0315	0	0.5
Echinococcus multilocularis	neutral amino acid transporter excitatory amino acid transporter	0.0457	0.275	0.275
Leishmania major	metacaspase, putative	0.0315	0	0.5
Echinococcus multilocularis	excitatory amino acid transporter 2	0.0457	0.275	0.275
Trypanosoma cruzi	metacaspase 5, putative	0.0315	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0315	0	0.5
Trypanosoma cruzi	metacaspase, putative	0.0315	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0315	0	0.5
Schistosoma mansoni	caspase-7 (C14 family)	0.0399	0.164	0.164

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.4 uM	Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2	ChEMBL.	16165356
IC50 (binding)	= 0.6 uM	Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3	ChEMBL.	16165356
IC50 (binding)	= 1 uM	Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 1	ChEMBL.	16165356

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: 430718

Bibliographic References

1 literature reference was 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 345056