TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 443.216 | Formula: C14H10IN3O4S
H donors: 0 H acceptors: 3 LogP: 3.47 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Ic1ccc(cc1)C1=NN(C(O1)c1ccc(s1)[N+](=O)[O-])C(=O)C
InChi: 1S/C14H10IN3O4S/c1-8(19)17-14(11-6-7-12(23-11)18(20)21)22-13(16-17)9-2-4-10(15)5-3-9/h2-7,14H,1H3
InChiKey: JKEQMFGSRIDQKT-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	cathepsin L-like protease	0.024716	0.414133	0.246688
Onchocerca volvulus		0.024716	0.414133	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.024716	0.414133	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.024716	0.414133	0.438225
Echinococcus multilocularis	cathepsin L cysteine protease	0.024716	0.414133	0.438225
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.024716	0.414133	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.024716	0.414133	0.438225
Echinococcus multilocularis	cathepsin b	0.0392217	0.945023	1
Echinococcus multilocularis	cysteine protease	0.024716	0.414133	0.438225
Trypanosoma cruzi	major cysteine proteinase, putative	0.0216933	0.303504	0.303504
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.024716	0.414133	1
Leishmania major	cathepsin L-like protease	0.024716	0.414133	0.246688
Entamoeba histolytica	cysteine proteinase, putative	0.017001	0.131769	0.318182
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0392217	0.945023	1
Echinococcus multilocularis	cathepsin b	0.0392217	0.945023	1
Toxoplasma gondii	cathepsin CPL	0.024716	0.414133	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.024716	0.414133	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.017001	0.131769	0.318182
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0392217	0.945023	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.024716	0.414133	1
Giardia lamblia	Cathepsin B precursor	0.0194739	0.222278	0.5
Leishmania major	cathepsin L-like protease	0.024716	0.414133	0.246688
Trypanosoma cruzi	cysteine peptidase, putative	0.024716	0.414133	0.414133
Brugia malayi	Cathepsin L-like precursor	0.024716	0.414133	0.438225
Onchocerca volvulus	Cathepsin L homolog	0.024716	0.414133	1
Onchocerca volvulus		0.024716	0.414133	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.024716	0.414133	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.024716	0.414133	1
Leishmania major	cathepsin L-like protease	0.0407239	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.024716	0.414133	1
Schistosoma mansoni	cathepsin F (C01 family)	0.024716	0.414133	0.438225
Leishmania major	cathepsin L-like protease	0.0407239	1	1
Brugia malayi	Cathepsin L-like precursor	0.024716	0.414133	0.438225
Entamoeba histolytica	cysteine proteinase, putative	0.024716	0.414133	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.024716	0.414133	0.347202
Giardia lamblia	Cathepsin B precursor	0.0194739	0.222278	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0407239	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.024716	0.414133	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0407239	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.024716	0.414133	1
Leishmania major	cathepsin L-like protease	0.024716	0.414133	0.246688
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.024716	0.414133	1
Schistosoma mansoni	cathepsin F (C01 family)	0.024716	0.414133	0.438225
Brugia malayi	Cathepsin L-like precursor	0.017001	0.131769	0.139435
Loa Loa (eye worm)	hypothetical protein	0.024716	0.414133	0.347202
Leishmania major	cathepsin L-like protease	0.024716	0.414133	0.246688
Brugia malayi	Cathepsin L-like precursor	0.024716	0.414133	0.438225
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.024716	0.414133	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.024716	0.414133	1
Loa Loa (eye worm)	fibroinase	0.024716	0.414133	0.347202
Onchocerca volvulus	Cathepsin F homolog	0.024716	0.414133	1
Brugia malayi	Cathepsin L-like precursor	0.017001	0.131769	0.139435
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0330088	0.717637	0.717637
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.024716	0.414133	1
Loa Loa (eye worm)	cathepsin B	0.0194739	0.222278	0.111292
Plasmodium falciparum	cysteine proteinase falcipain 3	0.024716	0.414133	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.024716	0.414133	1
Loa Loa (eye worm)	ctsf protein	0.024716	0.414133	0.347202
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0407239	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0194739	0.222278	0.222278
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0407239	1	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0392217	0.945023	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0407239	1	1
Brugia malayi	Cathepsin L-like precursor	0.024716	0.414133	0.438225
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0194739	0.222278	0.536731
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0407239	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0407239	1	1
Onchocerca volvulus		0.024716	0.414133	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.024716	0.414133	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0392217	0.945023	0.945023
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0407239	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.024716	0.414133	1
Onchocerca volvulus		0.024716	0.414133	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0194739	0.222278	0.222278
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0392217	0.945023	1
Onchocerca volvulus		0.024716	0.414133	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0194739	0.222278	0.235209
Onchocerca volvulus		0.024716	0.414133	1
Echinococcus granulosus	cathepsin l1	0.024716	0.414133	0.438225
Brugia malayi	Papain family cysteine protease containing protein	0.024716	0.414133	0.438225
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.024716	0.414133	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.024716	0.414133	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.024716	0.414133	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.024716	0.414133	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0407239	1	1
Onchocerca volvulus	Cathepsin L homolog	0.024716	0.414133	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.024716	0.414133	0.347202
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0407239	1	1
Brugia malayi	cathepsin L-like precursor	0.017001	0.131769	0.139435
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0407239	1	1
Leishmania major	cathepsin L-like protease	0.0407239	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.024716	0.414133	0.438225
Echinococcus multilocularis	cathepsin L cysteine protease	0.024716	0.414133	0.438225
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.024716	0.414133	1
Giardia lamblia	Cathepsin B precursor	0.0194739	0.222278	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.024716	0.414133	0.438225
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.024716	0.414133	1
Loa Loa (eye worm)	cysteine protease	0.024716	0.414133	0.347202
Plasmodium vivax	vivapain-2	0.024716	0.414133	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.024716	0.414133	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.017001	0.131769	0.318182
Brugia malayi	Cathepsin L-like precursor	0.024716	0.414133	0.438225
Plasmodium vivax	vivapain-2	0.024716	0.414133	1
Leishmania major	cysteine peptidase A (CPA)	0.024716	0.414133	0.246688
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0407239	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.024716	0.414133	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.024716	0.414133	1
Schistosoma mansoni	cathepsin F (C01 family)	0.017001	0.131769	0.139435
Echinococcus granulosus	cathepsin l1	0.017001	0.131769	0.139435
Echinococcus granulosus	cathepsin b	0.0392217	0.945023	1
Echinococcus granulosus	cathepsin b	0.0392217	0.945023	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.024716	0.414133	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0407239	1	1
Echinococcus multilocularis	cysteine protease	0.024716	0.414133	0.438225
Entamoeba histolytica	cysteine protease, putative	0.024716	0.414133	1
Entamoeba histolytica	cysteine proteinase, putative	0.024716	0.414133	1
Onchocerca volvulus		0.024716	0.414133	1
Loa Loa (eye worm)	hypothetical protein	0.0392217	0.945023	1
Brugia malayi	Cathepsin L-like precursor	0.024716	0.414133	0.438225
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0407239	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0392217	0.945023	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.017001	0.131769	0.139435
Trypanosoma cruzi	cysteine peptidase, putative	0.0407239	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 12.1 uM	Antitrypanosomal activity against epimastigote form of Trypanosoma cruzi Y after 5 days by spectrophotometer analysis	ChEMBL.	21962987

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma cruzi	ChEMBL23	21962987

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: CHEMBL1917290

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 1564083