TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.185 | Formula: C17H11BrN2O3
H donors: 0 H acceptors: 2 LogP: 4.22 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Brc1ccccc1c1nnc(o1)/C=C/c1ccc2c(c1)OCO2
InChi: 1S/C17H11BrN2O3/c18-13-4-2-1-3-12(13)17-20-19-16(23-17)8-6-11-5-7-14-15(9-11)22-10-21-14/h1-9H,10H2/b8-6+
InChiKey: CHOCPYIVLXZZLG-SOFGYWHQSA-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
Giardia lamblia	Cathepsin B precursor	0.0538	0.2992	1
Echinococcus granulosus	cathepsin b	0.1185	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0627	0.3958	1
Onchocerca volvulus		0.0434	0.1864	1
Echinococcus granulosus	cathepsin l1	0.0434	0.1864	0.1571
Trypanosoma cruzi	cysteine peptidase, putative	0.0627	0.3958	0.3598
Onchocerca volvulus		0.0434	0.1864	1
Onchocerca volvulus		0.0434	0.1864	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0434	0.1864	0.5734
Loa Loa (eye worm)	cysteine protease	0.0434	0.1864	0.1571
Toxoplasma gondii	cathepsin B	0.0538	0.2992	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0627	0.3958	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0627	0.3958	1
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.0493	0.2507	1
Loa Loa (eye worm)	hypothetical protein	0.0434	0.1864	0.1571
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0434	0.1864	0.1571
Plasmodium vivax	vivapain-2	0.0434	0.1864	0.7433
Leishmania major	cathepsin L-like protease	0.0627	0.3958	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1185	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0434	0.1864	0.138
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0434	0.1864	0.5734
Plasmodium vivax	vivapain-2	0.0434	0.1864	0.7433
Loa Loa (eye worm)	cathepsin B	0.0538	0.2992	0.274
Giardia lamblia	Cathepsin B precursor	0.0538	0.2992	1
Brugia malayi	Cathepsin L-like precursor	0.0434	0.1864	0.1571
Entamoeba histolytica	cysteine proteinase, putative	0.0434	0.1864	1
Onchocerca volvulus		0.0434	0.1864	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0627	0.3958	0.3598
Toxoplasma gondii	preprocathepsin c precursor, putative	0.0493	0.2507	0.8379
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0493	0.2507	0.8379
Loa Loa (eye worm)	fibroinase	0.0434	0.1864	0.1571
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0434	0.1864	0.5734
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0434	0.1864	0.5734
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0434	0.1864	0.5734
Onchocerca volvulus		0.0434	0.1864	1
Onchocerca volvulus		0.0434	0.1864	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0434	0.1864	0.5734
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0493	0.2507	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0538	0.2992	0.274
Schistosoma mansoni	cathepsin F (C01 family)	0.0434	0.1864	0.1571
Leishmania major	cathepsin L-like protease	0.0627	0.3958	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0434	0.1864	0.7433
Echinococcus multilocularis	cathepsin b	0.1185	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0627	0.3958	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0434	0.1864	0.5734
Brugia malayi	Cathepsin L-like precursor	0.0434	0.1864	0.1571
Schistosoma mansoni	cathepsin F (C01 family)	0.0434	0.1864	0.1571
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0434	0.1864	0.7433
Onchocerca volvulus		0.0434	0.1864	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0538	0.2992	1
Toxoplasma gondii	cathepsin CPC1	0.0493	0.2507	0.8379
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0434	0.1864	0.5734
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0434	0.1864	0.5734
Trypanosoma cruzi	cysteine peptidase, putative	0.0627	0.3958	0.3598
Brugia malayi	Cathepsin L-like precursor	0.0434	0.1864	0.1571
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0434	0.1864	0.5734
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0627	0.3958	1
Brugia malayi	Cathepsin L-like precursor	0.0434	0.1864	0.1571
Loa Loa (eye worm)	hypothetical protein	0.1185	1	1
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.0493	0.2507	1
Brugia malayi	Papain family cysteine protease containing protein	0.0434	0.1864	0.1571
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0434	0.1864	0.5734
Giardia lamblia	Cathepsin B precursor	0.0538	0.2992	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0434	0.1864	0.7433
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1185	1	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0538	0.2992	0.5389
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0434	0.1864	0.1571
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0434	0.1864	0.5734
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0434	0.1864	0.5734
Brugia malayi	Cathepsin L-like precursor	0.0434	0.1864	0.1571
Echinococcus granulosus	cathepsin b	0.1185	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1185	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0627	0.3958	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0434	0.1864	0.5734
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0434	0.1864	0.5734
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1185	1	1
Leishmania major	cathepsin L-like protease	0.0627	0.3958	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0538	0.2992	0.2575
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0434	0.1864	0.5734
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0434	0.1864	0.5734
Onchocerca volvulus	Cathepsin F homolog	0.0434	0.1864	1
Echinococcus multilocularis	cathepsin b	0.1185	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0434	0.1864	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0434	0.1864	0.5734
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0434	0.1864	0.5734
Onchocerca volvulus	Cathepsin L homolog	0.0434	0.1864	1
Toxoplasma gondii	cathepsin CPL	0.0434	0.1864	0.6228
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0627	0.3958	1
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0493	0.2507	0.2238
Entamoeba histolytica	cysteine proteinase, putative	0.0434	0.1864	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0434	0.1864	0.5734
Brugia malayi	Cathepsin L-like precursor	0.0434	0.1864	0.1571
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1185	1	1
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0493	0.2507	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0627	0.3958	1
Entamoeba histolytica	cysteine protease, putative	0.0434	0.1864	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0627	0.3958	0.3598
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0434	0.1864	0.5734
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0627	0.3958	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0434	0.1864	0.1571
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0351	0.0974	0.2371
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0487	0.2441	0.1992
Loa Loa (eye worm)	ctsf protein	0.0434	0.1864	0.1571
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0434	0.1864	0.1571
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0627	0.3958	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0627	0.3958	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0434	0.1864	0.5734
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0434	0.1864	0.5734
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0434	0.1864	0.5734
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0434	0.1864	0.5734

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 40.18 uM	Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 20 mins prior to substrate addition measured every 30 secs for 4 mins by Ellman's method	ChEMBL.	No reference

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: CHEMBL2430661

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1783202