TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 450.88 | Formula: C20H26ClF3N2O4
H donors: 1 H acceptors: 3 LogP: 1.46 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(F)(F)F.CCN(C1COC2(C1)CCN(CC2)C(=O)c1cccc(c1)Cl)C
InChi: 1S/C18H25ClN2O2.C2HF3O2/c1-3-20(2)16-12-18(23-13-16)7-9-21(10-8-18)17(22)14-5-4-6-15(19)11-14;3-2(4,5)1(6)7/h4-6,11,16H,3,7-10,12-13H2,1-2H3;(H,6,7)
InChiKey: KJOWYGGRBODJSW-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 multilocularis	multidrug resistance protein 1	0.0038	0.0109	0.3566
Leishmania major	phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0557	0.501	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0038	0.0109	0.3566
Loa Loa (eye worm)	multidrug resistance protein 3	0.0038	0.0109	0.0196
Plasmodium falciparum	sphingomyelin synthase 1, putative	0.0059	0.0304	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0038	0.0109	0.3566
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0038	0.0109	0.3566
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0109	0.0196
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0038	0.0109	0.3566
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0038	0.0109	0.3566
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0038	0.0109	0.3566
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0304	1
Plasmodium vivax	sphingomyelin synthase 1, putative	0.0059	0.0304	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0038	0.0109	0.3566
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0038	0.0109	0.3566
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0059	0.0304	1
Plasmodium falciparum	sphingomyelin synthase 2, putative	0.0059	0.0304	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0038	0.0109	0.5
Entamoeba histolytica	hypothetical protein	0.0059	0.0304	0.0198
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0304	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0038	0.0109	0.3566
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0304	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0038	0.0109	0.3566
Trichomonas vaginalis	ABC transporter, putative	0.0038	0.0109	0.3566
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0059	0.0304	1
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0557	0.501	0.5
Entamoeba histolytica	hypothetical membrane-spanning protein	0.0059	0.0304	0.0198
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0038	0.0109	0.3566
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0038	0.0109	0.3566
Plasmodium vivax	sphingomyelin synthase 2, putative	0.0059	0.0304	1
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0059	0.0304	1
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 3	0.0059	0.0304	1
Trichomonas vaginalis	abcb9, putative	0.0038	0.0109	0.3566
Entamoeba histolytica	hypothetical protein	0.0059	0.0304	0.0198
Brugia malayi	Sphingomyelin synthase-related 1	0.0059	0.0304	1
Entamoeba histolytica	hypothetical protein	0.0059	0.0304	0.0198
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0038	0.0109	0.3566
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0038	0.0109	0.0196
Echinococcus granulosus	multidrug resistance protein 1	0.0038	0.0109	0.3566
Echinococcus multilocularis	ATP binding cassette sub family B	0.0038	0.0105	0.3437
Onchocerca volvulus		0.0038	0.0109	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0038	0.0109	0.3566
Entamoeba histolytica	hypothetical protein	0.0059	0.0304	0.0198
Echinococcus multilocularis	multidrug resistance protein 1	0.0038	0.0109	0.3566
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0038	0.0105	0.3437
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0038	0.0109	0.3566
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0038	0.0109	0.3566
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0557	0.501	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0304	1
Trichomonas vaginalis	conserved hypothetical protein	0.0059	0.0304	1
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0557	0.501	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0038	0.0109	0.3566
Toxoplasma gondii	hypothetical protein	0.0059	0.0304	1
Echinococcus granulosus	multidrug resistance protein 1	0.0038	0.0109	0.3566
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0109	0.0196
Trichomonas vaginalis	abcb9, putative	0.0038	0.0109	0.3566
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0038	0.0109	0.3566
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0304	1
Entamoeba histolytica	hypothetical protein	0.0059	0.0304	0.0198
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0038	0.0109	0.3566
Trichomonas vaginalis	ABC transporter, putative	0.0038	0.0109	0.3566
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0038	0.0109	0.3566
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0304	1
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0557	0.501	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0038	0.0109	0.3566
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0038	0.0109	0.3566
Trichomonas vaginalis	hypothetical protein	0.0059	0.0304	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0038	0.0109	0.3566
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0059	0.0304	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0038	0.0109	0.3566
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0038	0.0109	0.3566
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0038	0.0109	0.3566
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0038	0.0109	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0038	0.0109	0.3566
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 1	0.0059	0.0304	1
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0059	0.0304	1
Trichomonas vaginalis	abcb9, putative	0.0038	0.0109	0.3566
Trichomonas vaginalis	ABC transporter, putative	0.0038	0.0109	0.3566
Trichomonas vaginalis	taga, putative	0.0038	0.0109	0.3566
Echinococcus multilocularis	sphingomyelin synthase protein 1	0.0059	0.0304	1
Echinococcus granulosus	sphingomyelin synthase protein 1	0.0059	0.0304	1
Echinococcus granulosus	multidrug resistance protein 1	0.0038	0.0109	0.3566
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0038	0.0109	0.3566
Plasmodium falciparum	sphingomyelin synthase 1, putative	0.0059	0.0304	1
Trichomonas vaginalis	ABC transporter, putative	0.0038	0.0109	0.3566
Schistosoma mansoni	spingomyelin synthetase-related	0.0059	0.0304	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0038	0.0109	0.3566
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0038	0.0109	0.3566
Brugia malayi	Phosphatidylcholine:ceramide cholinephosphotransferase 1	0.0059	0.0304	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0038	0.0109	0.3566
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0059	0.0304	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: CHEMBL3498598

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 2078399