TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 495.513 | Formula: C28H26F3N2O3+
H donors: 1 H acceptors: 1 LogP: 6.05 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2c(cc1OC)cc[n+](c2CCc1ccc(cc1)C(F)(F)F)[C@H](c1ccccc1)C(=O)N
InChi: 1S/C28H25F3N2O3/c1-35-24-16-20-14-15-33(26(27(32)34)19-6-4-3-5-7-19)23(22(20)17-25(24)36-2)13-10-18-8-11-21(12-9-18)28(29,30)31/h3-9,11-12,14-17,26H,10,13H2,1-2H3,(H-,32,34)/p+1/t26-/m1/s1
InChiKey: IEASKVFFBWTHJX-AREMUKBSSA-O

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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 multilocularis	nmda type glutamate receptor	0.0597	0.5948	0.5948
Echinococcus multilocularis	NMDA receptor	0.0077	0.0433	0.0433
Echinococcus granulosus	nmda type glutamate receptor	0.0363	0.3462	0.5821
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0039	0.0036	0.006
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0077	0.0433	0.0433
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0131	0.1009	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0036	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0036	0.0097
Brugia malayi	Receptor family ligand binding region containing protein	0.0039	0.0036	0.0156
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0077	0.0433	0.0433
Chlamydia trachomatis	glutamine binding protein	0.0197	0.1706	0.5
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0039	0.0036	0.0036
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0077	0.0433	0.0727
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0249	0.2262	0.2262
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0077	0.0433	0.0727
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0039	0.0036	0.0036
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0039	0.0036	0.0036
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0077	0.0433	0.0727
Loa Loa (eye worm)	glutamate receptor 1	0.0077	0.0433	0.1176
Echinococcus granulosus	tyrosine kinase	0.0039	0.0036	0.006
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0036	0.0097
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.2282	0.6203
Loa Loa (eye worm)	6-phosphofructokinase	0.0131	0.1009	0.2744
Brugia malayi	Receptor family ligand binding region containing protein	0.0039	0.0036	0.0156
Echinococcus multilocularis	glutamate receptor 2	0.0039	0.0036	0.0036
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0116	0.085	0.085
Schistosoma mansoni	glutamate receptor AMPA	0.0077	0.0433	0.1012
Echinococcus granulosus	glutamate receptor 2	0.0039	0.0036	0.006
Brugia malayi	Glutamate receptor 1 precursor	0.0077	0.0433	0.1896
Echinococcus multilocularis	6 phosphofructokinase	0.0131	0.1009	0.1009
Brugia malayi	6-phosphofructokinase	0.0131	0.1009	0.4423
Brugia malayi	metabotropic glutamate receptor type 2	0.0039	0.0036	0.0156
Loa Loa (eye worm)	6-phosphofructokinase	0.0131	0.1009	0.2744
Schistosoma mansoni	glutamate receptor NMDA	0.0439	0.4277	1
Brugia malayi	hypothetical protein	0.0147	0.1176	0.5154
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0197	0.1706	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0274	0.2521	0.2521
Schistosoma mansoni	glutamate receptor AMPA	0.0077	0.0433	0.1012
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0116	0.085	0.085
Schistosoma mansoni	glutamate receptor NMDA	0.0249	0.2262	0.5289
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0116	0.085	0.085
Onchocerca volvulus		0.0286	0.2651	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0116	0.085	0.143
Schistosoma mansoni	tyrosine kinase	0.0039	0.0036	0.0083
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0116	0.085	0.143
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0036	0.0097
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0116	0.085	0.085
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0036	0.0097
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0077	0.0433	0.0727
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0039	0.0036	0.0156
Echinococcus granulosus	6 phosphofructokinase	0.0131	0.1009	0.1697
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0197	0.1706	0.5
Echinococcus granulosus	receptor type guanylyl cyclase	0.0039	0.0036	0.006
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0039	0.0036	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0036	0.0097
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0197	0.1706	1
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0039	0.0036	0.0097
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0039	0.0036	0.0097
Schistosoma mansoni	6-phosphofructokinase	0.0131	0.1009	0.236
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0039	0.0036	0.0097
Echinococcus multilocularis	tyrosine kinase	0.0039	0.0036	0.0036
Brugia malayi	phosphofructokinase	0.0131	0.1009	0.4423
Echinococcus granulosus	glutamate receptor NMDA	0.0323	0.3044	0.5118
Schistosoma mansoni	glutamate receptor kainate	0.0077	0.0433	0.1012
Schistosoma mansoni	tyrosine kinase	0.0039	0.0036	0.0083
Brugia malayi	hypothetical protein	0.0039	0.0036	0.0156
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0249	0.2262	0.3803
Brugia malayi	Glutamate receptor 2 precursor	0.0077	0.0433	0.1896
Onchocerca volvulus		0.0039	0.0036	0.0134
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0039	0.0036	0.0097
Loa Loa (eye worm)	phosphofructokinase	0.0131	0.1009	0.2744
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0036	0.0097
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0197	0.1706	1
Schistosoma mansoni	6-phosphofructokinase	0.0131	0.1009	0.236
Loa Loa (eye worm)	glutamate receptor 2	0.0077	0.0433	0.1176
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0036	0.0097
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0039	0.0036	0.006
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.2651	1
Onchocerca volvulus		0.0039	0.0036	0.0134
Schistosoma mansoni	hypothetical protein	0.0077	0.0433	0.1012
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0116	0.085	0.143
Schistosoma mansoni	metabotropic glutamate receptor	0.0039	0.0036	0.0083
Entamoeba histolytica	phosphofructokinase, putative	0.0131	0.1009	1
Echinococcus multilocularis	glutamate receptor NMDA	0.0323	0.3044	0.3044
Brugia malayi	Guanylyl cyclase protein 23	0.0039	0.0036	0.0156
Echinococcus multilocularis	glutamate receptor 2	0.0077	0.0433	0.0433
Schistosoma mansoni	glutamate receptor kainate	0.0077	0.0433	0.1012
Entamoeba histolytica	phosphofructokinase, putative	0.0131	0.1009	1
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0039	0.0036	0.0036
Echinococcus granulosus	nmda type glutamate receptor	0.0597	0.5948	1
Brugia malayi	Pre-SET motif family protein	0.0251	0.2282	1
Schistosoma mansoni	glutamate receptor kainate	0.0077	0.0433	0.1012
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0131	0.1009	0.5
Echinococcus multilocularis	nmda type glutamate receptor	0.0363	0.3462	0.3462
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0131	0.1009	1
Schistosoma mansoni	protein kinase	0.0039	0.0036	0.0083
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0039	0.0036	0.006
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0	0.5
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0039	0.0036	0.0097
Schistosoma mansoni	metabotropic glutamate receptor	0.0039	0.0036	0.0083
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0039	0.0036	0.0156
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0039	0.0036	0.0097
Brugia malayi	6-phosphofructokinase	0.0131	0.1009	0.4423
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0116	0.085	0.143
Echinococcus multilocularis	glutamate receptor 2	0.0116	0.085	0.085
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0197	0.1706	1
Echinococcus granulosus	glutamate receptor 2	0.0116	0.085	0.143
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0077	0.0433	0.0433
Loa Loa (eye worm)	glutamate receptor	0.0039	0.0036	0.0097
Entamoeba histolytica	phosphofructokinase, putative	0.0131	0.1009	1
Schistosoma mansoni	ATP-binding cassette transporter	0.0077	0.0433	0.1012
Plasmodium vivax	SET domain protein, putative	0.0036	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0036	0.0097
Leishmania major	ATP-dependent phosphofructokinase	0.0131	0.1009	1
Loa Loa (eye worm)	hypothetical protein	0.0383	0.368	1

Activities

No activities found for this compound.

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: CHEMBL3542243

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 2074859