TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 386.322 | Formula: C17H17F3N2O5
H donors: 2 H acceptors: 4 LogP: 1.24 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OCC1OC(CC1O)n1cc(c(=O)n(c1=O)Cc1ccccc1)C(F)(F)F
InChi: 1S/C17H17F3N2O5/c18-17(19,20)11-8-21(14-6-12(24)13(9-23)27-14)16(26)22(15(11)25)7-10-4-2-1-3-5-10/h1-5,8,12-14,23-24H,6-7,9H2
InChiKey: PCYOJPBAISUWBY-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	carboxylesterase 5A	0.0148	0.0582	0.0483
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0262	0.1206	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0262	0.1206	1
Brugia malayi	Carboxylesterase family protein	0.0148	0.0582	0.0483
Schistosoma mansoni	uridine phosphorylase	0.186	1	1
Toxoplasma gondii	Purine nucleoside phosphorylase	0.0262	0.1206	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0262	0.1206	1
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0092	0.0273	0.0171
Echinococcus multilocularis	acetylcholinesterase	0.0148	0.0582	0.0483
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0262	0.1206	1
Trypanosoma brucei	uridine phosphorylase	0.0262	0.1206	0.5
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0262	0.1206	0.1114
Onchocerca volvulus		0.0088	0.0248	0.1308
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0262	0.1206	0.1114
Echinococcus granulosus	purine nucleoside phosphorylase	0.0262	0.1206	0.1114
Trichomonas vaginalis	conserved hypothetical protein	0.0262	0.1206	1
Entamoeba histolytica	hypothetical protein	0.0262	0.1206	1
Echinococcus granulosus	acetylcholinesterase	0.0148	0.0582	0.0483
Echinococcus granulosus	uridine phosphorylase 1	0.186	1	1
Mycobacterium leprae	probable uridine phosphorylase	0.186	1	1
Toxoplasma gondii	phosphorylase family protein	0.0262	0.1206	1
Echinococcus multilocularis	uridine phosphorylase 1	0.186	1	1
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0262	0.1206	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0262	0.1206	0.1114
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0074	0.0175	0.0072
Plasmodium falciparum	purine nucleoside phosphorylase	0.0262	0.1206	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0262	0.1206	0.1114
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0262	0.1206	0.1114
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0092	0.0273	0.0171
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0084	0.0227	0.1881
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.0262	0.1206	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0074	0.0175	0.0072
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0262	0.1206	1
Echinococcus granulosus	L aminoadipate semialdehyde	0.0088	0.0248	0.0146
Echinococcus granulosus	purine nucleoside phosphorylase	0.0262	0.1206	0.1114
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.0262	0.1206	0.1114
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0346	0.0244
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0262	0.1206	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0127	0.0464	0.0364
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0262	0.1206	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0262	0.1206	0.1114
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0262	0.1206	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0148	0.0582	0.0483
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0248	0.0146
Echinococcus granulosus	geminin	0.0167	0.0685	0.0587
Giardia lamblia	UPL-1	0.0262	0.1206	1
Brugia malayi	purine nucleoside phosphorylase I, inosine and guanosine-specific family protein	0.0262	0.1206	0.1114
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0262	0.1206	0.5
Schistosoma mansoni	purine nucleoside phosphorylase	0.0262	0.1206	0.1114
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0074	0.0175	0.0072
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0262	0.1206	1
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.0262	0.1206	1
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.0262	0.1206	1
Echinococcus multilocularis	acetylcholinesterase	0.0148	0.0582	0.0483
Mycobacterium tuberculosis	Hypothetical protein	0.0262	0.1206	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0201	0.0874	0.0778
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0262	0.1206	0.5
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0262	0.1206	1
Brugia malayi	Carboxylesterase family protein	0.0148	0.0582	0.0483
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0262	0.1206	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0201	0.0874	0.0778
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0092	0.0273	0.0171
Mycobacterium ulcerans	bifunctional Mta/Sah nucleosidase Mtn	0.0262	0.1206	0.5
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0084	0.0227	0.1881
Echinococcus granulosus	purine nucleoside phosphorylase	0.0262	0.1206	0.1114
Loa Loa (eye worm)	jmjC domain-containing protein	0.0074	0.0175	0.0072
Brugia malayi	MTAP	0.0262	0.1206	0.1114
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0088	0.0248	0.0146
Treponema pallidum	uridine phosphorylase (udp)	0.0262	0.1206	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0262	0.1206	0.1114
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0262	0.1206	0.1114
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0262	0.1206	1
Loa Loa (eye worm)	uridine phosphorylase	0.186	1	1
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0088	0.0248	0.0146
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0262	0.1206	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0059	0.0092	0.0766
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.0262	0.1206	0.5
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0262	0.1206	1
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0262	0.1206	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0262	0.1206	1
Brugia malayi	jmjC domain containing protein	0.0201	0.0874	0.0778
Treponema pallidum	pfs protein (pfs)	0.0262	0.1206	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0262	0.1206	0.1114
Schistosoma mansoni	jumonji domain containing protein	0.016	0.0646	0.0548
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0262	0.1206	0.5
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0262	0.1206	1
Schistosoma mansoni	hypothetical protein	0.0167	0.0685	0.0587
Schistosoma mansoni	uridine phosphorylase	0.186	1	1
Echinococcus multilocularis	jumonji domain containing protein	0.0086	0.0236	0.0134
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0262	0.1206	0.1114
Echinococcus granulosus	purine nucleoside phosphorylase	0.0262	0.1206	0.1114
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0059	0.0092	0.0766
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0582	0.0483
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0262	0.1206	1
Leishmania major	methylthioadenosine phosphorylase, putative	0.0262	0.1206	0.5
Toxoplasma gondii	phosphorylase family protein	0.0262	0.1206	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0262	0.1206	0.1114
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0059	0.0092	0.0766
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0262	0.1206	0.1114
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0262	0.1206	1
Echinococcus granulosus	jumonji domain containing protein	0.0086	0.0236	0.0134
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0262	0.1206	0.1114
Loa Loa (eye worm)	carboxylesterase	0.0148	0.0582	0.0483
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0262	0.1206	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0262	0.1206	0.1114
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0148	0.0582	0.0483
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.0262	0.1206	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0148	0.0582	0.0483
Brugia malayi	jmjC domain containing protein	0.0074	0.0175	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0582	0.0483
Echinococcus multilocularis	geminin	0.0167	0.0685	0.0587
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0092	0.0273	0.0171
Mycobacterium tuberculosis	Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase	0.0262	0.1206	1
Chlamydia trachomatis	AMP nucleosidase	0.0262	0.1206	0.5
Echinococcus multilocularis	lysine specific demethylase 5A	0.0074	0.0175	0.0072
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0088	0.0248	0.0146
Schistosoma mansoni	hypothetical protein	0.0167	0.0685	0.0587
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.008	0.0205	0.1702
Trichomonas vaginalis	conserved hypothetical protein	0.0262	0.1206	1
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	0.0262	0.1206	0.5
Schistosoma mansoni	purine nucleoside phosphorylase	0.0262	0.1206	0.1114
Leishmania major	nucleoside phosphorylase-like protein	0.0262	0.1206	0.5
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0262	0.1206	0.1114
Echinococcus granulosus	acetylcholinesterase	0.0148	0.0582	0.0483

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	> 40 mg kg-1 day-1	Antitumor activity against transplanted tumor sarcoma 180 expressed as effective dose.	ChEMBL.	2521251

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: 140818

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 39106