TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 373.287 | Formula: C14H14F3N5O4
H donors: 1 H acceptors: 5 LogP: 2.97 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(cc1)OC(F)(F)F)NCCCCn1cnc(n1)[N+](=O)[O-]
InChi: 1S/C14H14F3N5O4/c15-14(16,17)26-11-5-3-10(4-6-11)12(23)18-7-1-2-8-21-9-19-13(20-21)22(24)25/h3-6,9H,1-2,7-8H2,(H,18,23)
InChiKey: BFKCQUGIPGJBTG-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
Leishmania major	beta tubulin	0.0022429	1	1
Schistosoma mansoni	tubulin subunit beta	0.0022429	1	1
Echinococcus granulosus	beta tubulin	0.0022429	1	1
Echinococcus granulosus	tubulin subunit beta	0.0022429	1	1
Leishmania major	beta tubulin	0.0022429	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.00146291	0.3018	0.3018
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00218538	0.948513	0.948513
Loa Loa (eye worm)	BEN-1 protein	0.0022429	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00218538	0.948513	0.948513
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00218538	0.948513	0.948513
Loa Loa (eye worm)	tubulin beta-2A chain	0.0022429	1	1
Leishmania major	beta tubulin	0.0022429	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.00218538	0.948513	0.948513
Plasmodium vivax	vivapain-2	0.00218538	0.948513	0.948513
Brugia malayi	beta-tubulin, identical	0.0022429	1	1
Onchocerca volvulus	Cathepsin L homolog	0.00218538	0.948513	1
Toxoplasma gondii	beta tubulin	0.0022429	1	1
Echinococcus granulosus	cathepsin l1	0.00146291	0.3018	0.3018
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.00218538	0.948513	0.948513
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00218538	0.948513	0.948513
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.00146291	0.3018	0.3018
Schistosoma mansoni	tubulin subunit beta	0.0022429	1	1
Giardia lamblia	Beta tubulin	0.0022429	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00218538	0.948513	0.948513
Trypanosoma cruzi	beta tubulin, putative	0.0022429	1	1
Echinococcus multilocularis	cysteine protease	0.00218538	0.948513	0.948513
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0022429	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.00218538	0.948513	0.948513
Schistosoma mansoni	tubulin subunit beta	0.0022429	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.00218538	0.948513	0.948513
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00218538	0.948513	0.948513
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00218538	0.948513	0.948513
Echinococcus granulosus	beta tubulin	0.0022429	1	1
Plasmodium vivax	vivapain-2	0.00218538	0.948513	0.948513
Leishmania major	beta tubulin	0.0022429	1	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0022429	1	1
Leishmania major	beta tubulin	0.0022429	1	1
Leishmania major	beta tubulin	0.0022429	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0022429	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0022429	1	1
Trypanosoma brucei	beta tubulin	0.0022429	1	1
Onchocerca volvulus		0.00218538	0.948513	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00218538	0.948513	0.948513
Loa Loa (eye worm)	cysteine protease	0.00218538	0.948513	0.926258
Trichomonas vaginalis	tubulin, putative	0.0022429	1	1
Leishmania major	beta tubulin	0.0022429	1	1
Onchocerca volvulus		0.00218538	0.948513	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00218538	0.948513	0.948513
Entamoeba histolytica	tubulin family protein	0.0022429	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0022429	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0022429	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00218538	0.948513	0.948513
Brugia malayi	Cathepsin L-like precursor	0.00218538	0.948513	0.948513
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00218538	0.948513	0.948513
Echinococcus multilocularis	Tubulin beta 2C chain	0.0022429	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.00218538	0.948513	0.948513
Echinococcus granulosus	Tubulin beta 2C chain	0.0022429	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0022429	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00218538	0.948513	0.948513
Onchocerca volvulus	Cathepsin F homolog	0.00218538	0.948513	1
Schistosoma mansoni	cathepsin F (C01 family)	0.00218538	0.948513	0.948513
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00218538	0.948513	0.948513
Onchocerca volvulus	Cathepsin L homolog	0.00218538	0.948513	1
Trypanosoma cruzi	cysteine peptidase, putative	0.00218538	0.948513	0.948513
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00218538	0.948513	0.948513
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.00218538	0.948513	0.948513
Schistosoma mansoni	cathepsin F (C01 family)	0.00146291	0.3018	0.3018
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00218538	0.948513	0.948513
Trypanosoma brucei	beta tubulin	0.0022429	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00218538	0.948513	0.948513
Echinococcus granulosus	cathepsin L cysteine proteinase	0.00218538	0.948513	0.948513
Giardia lamblia	Beta tubulin	0.0022429	1	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00218538	0.948513	0.948513
Echinococcus multilocularis	Tubulin beta 2C chain	0.0022429	1	1
Onchocerca volvulus		0.00218538	0.948513	1
Onchocerca volvulus		0.00218538	0.948513	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.00218538	0.948513	0.926258
Entamoeba histolytica	cysteine proteinase, putative	0.00218538	0.948513	0.948513
Trypanosoma brucei	beta tubulin	0.0022429	1	1
Leishmania major	beta tubulin	0.0022429	1	1
Giardia lamblia	Beta tubulin	0.0022429	1	0.5
Brugia malayi	Cathepsin L-like precursor	0.00146291	0.3018	0.3018
Schistosoma mansoni	tubulin subunit beta	0.0022429	1	1
Echinococcus multilocularis	tubulin subunit beta	0.0022429	1	1
Entamoeba histolytica	tubulin family protein	0.0022429	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00146291	0.3018	0.3018
Plasmodium falciparum	cysteine proteinase falcipain 3	0.00218538	0.948513	0.948513
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00218538	0.948513	0.948513
Schistosoma mansoni	tubulin subunit beta	0.0022429	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00218538	0.948513	0.948513
Leishmania major	beta tubulin	0.0022429	1	1
Leishmania major	beta tubulin	0.0022429	1	1
Echinococcus granulosus	tubulin beta 1 chain	0.0022429	1	1
Loa Loa (eye worm)	hypothetical protein	0.00218538	0.948513	0.926258
Plasmodium falciparum	tubulin beta chain	0.0022429	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00218538	0.948513	0.948513
Onchocerca volvulus		0.00218538	0.948513	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00218538	0.948513	0.948513
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00218538	0.948513	0.948513
Brugia malayi	cathepsin L-like precursor	0.00146291	0.3018	0.3018
Brugia malayi	Cathepsin L-like precursor	0.00146291	0.3018	0.3018
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00218538	0.948513	0.948513
Echinococcus multilocularis	Tubulin beta 2C chain	0.0022429	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00218538	0.948513	0.948513
Toxoplasma gondii	beta-tubulin, putative	0.0022429	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0022429	1	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0022429	1	1
Echinococcus multilocularis	beta tubulin	0.0022429	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0022429	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.00146291	0.3018	0.3018
Echinococcus granulosus	cathepsin l cysteine peptidase	0.00218538	0.948513	0.948513
Echinococcus granulosus	tubulin beta 4A class IVa	0.0022429	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.00218538	0.948513	0.948513
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00218538	0.948513	0.948513
Leishmania major	beta tubulin	0.0022429	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00218538	0.948513	0.948513
Entamoeba histolytica	cysteine proteinase, putative	0.00218538	0.948513	0.948513
Leishmania major	beta tubulin	0.0022429	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.00218538	0.948513	0.948513
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00218538	0.948513	0.948513
Schistosoma mansoni	cathepsin F (C01 family)	0.00218538	0.948513	0.948513
Trypanosoma cruzi	cysteine peptidase, putative	0.00218538	0.948513	0.948513
Echinococcus multilocularis	beta tubulin	0.0022429	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0022429	1	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0022429	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00146291	0.3018	0.3018
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.00218538	0.948513	0.948513
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.00218538	0.948513	0.948513
Leishmania major	beta tubulin	0.0022429	1	1
Leishmania major	beta tubulin	0.0022429	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0022429	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.00218538	0.948513	0.948513
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00218538	0.948513	0.948513
Trypanosoma brucei	beta tubulin	0.0022429	1	1
Leishmania major	beta tubulin	0.0022429	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.00218538	0.948513	0.926258
Loa Loa (eye worm)	BEN-1 protein	0.0022429	1	1
Onchocerca volvulus		0.00218538	0.948513	1
Echinococcus multilocularis	cysteine protease	0.00218538	0.948513	0.948513
Echinococcus multilocularis	Tubulin beta 2C chain	0.0022429	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00218538	0.948513	0.948513
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00218538	0.948513	0.948513
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00218538	0.948513	0.948513
Brugia malayi	Cathepsin L-like precursor	0.00218538	0.948513	0.948513
Brugia malayi	Cathepsin L-like precursor	0.00218538	0.948513	0.948513
Brugia malayi	Cathepsin L-like precursor	0.00218538	0.948513	0.948513
Leishmania major	beta tubulin	0.0022429	1	1
Leishmania major	beta tubulin	0.0022429	1	1
Leishmania major	beta tubulin	0.0022429	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0022429	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00218538	0.948513	0.948513
Brugia malayi	Papain family cysteine protease containing protein	0.00218538	0.948513	0.948513
Loa Loa (eye worm)	tubulin beta-4 chain	0.0022429	1	1
Brugia malayi	Cathepsin L-like precursor	0.00218538	0.948513	0.948513
Loa Loa (eye worm)	ctsf protein	0.00218538	0.948513	0.926258
Schistosoma mansoni	tubulin subunit beta	0.0022429	1	1
Onchocerca volvulus		0.00218538	0.948513	1
Brugia malayi	Cathepsin L-like precursor	0.00218538	0.948513	0.948513
Loa Loa (eye worm)	fibroinase	0.00218538	0.948513	0.926258
Loa Loa (eye worm)	tubulin beta chain	0.0022429	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00218538	0.948513	0.948513
Entamoeba histolytica	cysteine protease, putative	0.00218538	0.948513	0.948513
Brugia malayi	Tubulin beta-1 chain	0.0022429	1	1
Echinococcus granulosus	cathepsin l1	0.00218538	0.948513	0.948513
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00218538	0.948513	0.948513
Loa Loa (eye worm)	beta-tubulin	0.0022429	1	1
Plasmodium vivax	tubulin beta chain, putative	0.0022429	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.1 uM	Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei Lister 427 clone 221a overexpressing tet-inducible NTR in absence of tetracycline after 3 days	ChEMBL.	22550999
IC50 (functional)	= 0.113 uM	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 amastigotes	ChEMBL.	22550999
IC50 (functional)	= 1.05 uM	Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei Lister 427 clone 221a overexpressing tet-inducible NTR in presence of tetracycline after 3 days	ChEMBL.	22550999
IC50 (functional)	= 1.391 uM	Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 trypomastigotes	ChEMBL.	22550999
IC50 (functional)	= 3.6 uM	Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei Lister 427 clone 221a	ChEMBL.	22550999
IC50 (functional)	= 12.98 uM	Antileishmanial activity against Leishmania donovani MHOM-ET67/L82 amastigotes	ChEMBL.	22550999
Inhibition (binding)		Inhibition of Trypanosoma brucei brucei trypanothione reductase at <100 uM	ChEMBL.	22550999
Ratio IC50 (functional)	= 11	Selectivity ratio of IC50 for Trypanosoma brucei brucei Lister 427 clone 221a overexpressing tet-inducible NTR in presence of tetracycline to IC50 for Trypanosoma brucei brucei overexpressing tet-inducible NTR in absence of tetracyclin	ChEMBL.	22550999
Ratio IC50 (functional)	= 13.8	Ratio of benznidazole IC50 to compound IC50 for Trypanosoma cruzi Tulahuen C4 amastigotes	ChEMBL.	22550999

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference
Trypanosoma cruzi	ChEMBL23	22550999
Trypanosoma brucei gambiense		22550999
Leishmania donovani	ChEMBL23	22550999

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: CHEMBL2070537

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 1667555