TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 355.61 | Formula: C8H12B19N3+
H donors: 0 H acceptors: 0 LogP: 0.83 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N(=N[C]123[B]45[B]673[B]382[B]21[B]193[B]32[B]25[B]546[C]781[B]9325)[C]1234[B]567[B]892[B]2%101[B]1%113[B]345[B]457[B]768[B]692[B]2%101[C]%1134[B]5762.C[N+](C)(C)C
InChi: 1S/C4B19N2.C4H12N/c24(1-5-7-8-6(1)10(1)2-9(1,5,10)13(2,5,7)15(2,7,8)14(2,6,8)10)25-4-11-3-12(4,11)17(3)18(3)16(3,11)19(4,11)21(4)20(4,12,17)23(17,18,21)22(16,18,19)21;1-5(2,3)4/h;1-4H3/q;+1/b25-24+;
InChiKey: BUOPASWKYFHVMA-QREUMGABSA-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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0353	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0189	0.4284	0.4207
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0234	0.5849	0.5793
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0353	1	1
Loa Loa (eye worm)	cysteine protease	0.0353	1	1
Plasmodium vivax	vivapain-2	0.0353	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0353	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.5849	0.5793
Toxoplasma gondii	cathepsin B	0.0111	0.155	0.1435
Loa Loa (eye worm)	ctsf protein	0.0353	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0353	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0189	0.4284	0.4207
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1826	0.1715
Leishmania major	cathepsin L-like protease	0.0353	1	1
Entamoeba histolytica	cysteine protease, putative	0.0189	0.4284	0.4207
Onchocerca volvulus		0.0353	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0111	0.155	0.0511
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0353	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0189	0.4284	0.4207
Loa Loa (eye worm)	cathepsin B	0.0111	0.155	0.1435
Trypanosoma cruzi	inositol 1,4,5-trisphosphate receptor, putative	0.0098	0.1095	0.0974
Schistosoma mansoni	inositol 145-trisphosphate receptor	0.0145	0.2719	0.262
Onchocerca volvulus		0.0353	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0202	0.4712	0.464
Echinococcus multilocularis	cathepsin L	0.0189	0.4284	0.4207
Schistosoma mansoni	cathepsin F (C01 family)	0.0353	1	1
Brugia malayi	Cathepsin L-like precursor	0.0353	1	1
Plasmodium vivax	unspecified product	0.0189	0.4284	0.4207
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0353	1	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0111	0.155	0.155
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1826	0.1715
Entamoeba histolytica	cysteine protease, putative	0.0189	0.4284	0.4207
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0353	1	1
Echinococcus granulosus	cathepsin b	0.0202	0.4712	0.464
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0111	0.155	0.1435
Entamoeba histolytica	cysteine protease, putative	0.0353	1	1
Leishmania major	cathepsin L-like protease	0.0353	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0353	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0353	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0353	1	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0189	0.4284	0.4207
Leishmania major	cathepsin L-like protease	0.0353	1	1
Entamoeba histolytica	cysteine protease, putative	0.0189	0.4284	0.4207
Echinococcus granulosus	cathepsin l1	0.0353	1	1
Plasmodium vivax	vivapain-3	0.0189	0.4284	0.4207
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0353	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0119	0.1826	0.1715
Schistosoma mansoni	inositol 145-trisphosphate receptor	0.0095	0.0975	0.0852
Brugia malayi	Cathepsin L-like precursor	0.0353	1	1
Entamoeba histolytica	cysteine protease, putative	0.0189	0.4284	0.4207
Entamoeba histolytica	cysteine proteinase, putative	0.0234	0.5849	0.5793
Onchocerca volvulus		0.0234	0.5849	0.5793
Schistosoma mansoni	cathepsin F (C01 family)	0.0353	1	1
Brugia malayi	Cathepsin L-like precursor	0.0353	1	1
Entamoeba histolytica	cysteine protease, putative	0.0189	0.4284	0.4207
Loa Loa (eye worm)	fibroinase	0.0353	1	1
Echinococcus granulosus	cathepsin l1	0.0234	0.5849	0.5793
Brugia malayi	Ryanodine Receptor TM 4-6 family protein	0.0116	0.173	0.1618
Echinococcus granulosus	cathepsin L	0.0189	0.4284	0.4207
Leishmania major	cathepsin L-like protease	0.0353	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0353	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0202	0.4712	0.464
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0202	0.4712	0.464
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0111	0.155	0.1435
Onchocerca volvulus		0.0353	1	1
Entamoeba histolytica	cysteine protease, putative	0.0189	0.4284	0.4207
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0353	1	1
Brugia malayi	Cathepsin L-like precursor	0.0353	1	1
Echinococcus granulosus	cysteine protease	0.0189	0.4284	0.4207
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0353	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0353	1	1
Entamoeba histolytica	cysteine protease, putative	0.0189	0.4284	0.4207
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0353	1	1
Entamoeba histolytica	cysteine protease, putative	0.0189	0.4284	0.4207
Entamoeba histolytica	cysteine protease, putative	0.0189	0.4284	0.4207
Giardia lamblia	Cathepsin B precursor	0.0111	0.155	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0575	0.0447
Trypanosoma cruzi	cysteine proteinase, putative	0.0189	0.4284	0.4207
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0353	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0353	1	1
Toxoplasma gondii	cathepsin CPL	0.0353	1	1
Brugia malayi	cation channel family protein	0.0178	0.3874	0.3791
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0353	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0353	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0353	1	1
Loa Loa (eye worm)	hypothetical protein	0.0234	0.5849	0.5793
Entamoeba histolytica	cysteine protease, putative	0.0189	0.4284	0.4207
Entamoeba histolytica	cysteine proteinase, putative	0.0353	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0353	1	1
Echinococcus multilocularis	cathepsin b	0.0202	0.4712	0.464
Entamoeba histolytica	cysteine proteinase, putative	0.0189	0.4284	0.4207
Onchocerca volvulus	Cathepsin F homolog	0.0353	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0189	0.4284	0.4207
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0189	0.4284	0.4207
Brugia malayi	cathepsin B-like cysteine proteinase	0.0202	0.4712	0.464
Trypanosoma cruzi	cysteine peptidase, putative	0.0353	1	1
Plasmodium vivax	vivapain-1	0.0189	0.4284	0.4207
Trypanosoma cruzi	cysteine peptidase, putative	0.0353	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0202	0.4712	0.464
Brugia malayi	Cathepsin L-like precursor	0.0119	0.1826	0.1715
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0189	0.4284	0.3582
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0353	1	1
Brugia malayi	cathepsin L-like precursor	0.0234	0.5849	0.5793
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0353	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0353	1	1
Echinococcus multilocularis	cysteine protease	0.0353	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0353	1	1
Entamoeba histolytica	cysteine protease, putative	0.0189	0.4284	0.4207
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0353	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0189	0.4284	0.3582
Entamoeba histolytica	cysteine proteinase 1, putative	0.0189	0.4284	0.4207
Brugia malayi	Cathepsin L-like precursor	0.0234	0.5849	0.5793
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.5849	0.5793
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0353	1	1
Leishmania major	cathepsin L-like protease	0.0353	1	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1826	0.1715
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0119	0.1826	0.1715
Entamoeba histolytica	cysteine protease, putative	0.0189	0.4284	0.4207
Loa Loa (eye worm)	hypothetical protein	0.0234	0.5849	0.5793
Brugia malayi	cathepsin F-like cysteine proteinase	0.0119	0.1826	0.1715
Schistosoma mansoni	cathepsin s	0.0119	0.1826	0.1715
Echinococcus multilocularis	cysteine protease	0.0353	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0353	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0353	1	1
Giardia lamblia	Cathepsin B precursor	0.0111	0.155	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0189	0.4284	0.4207
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0353	1	1
Onchocerca volvulus		0.0353	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0353	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0353	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0353	1	1
Brugia malayi	Cathepsin L-like precursor	0.0353	1	1
Entamoeba histolytica	cysteine proteinase 2	0.0189	0.4284	0.4207
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0353	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0189	0.4284	0.4207
Echinococcus multilocularis	cathepsin b	0.0202	0.4712	0.464
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0111	0.155	0.1435
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1549	0.1435
Plasmodium vivax	vivapain-2	0.0353	1	1
Loa Loa (eye worm)	hypothetical protein	0.0202	0.4712	0.464
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0353	1	1
Loa Loa (eye worm)	hypothetical protein	0.0353	1	1
Echinococcus granulosus	ryanodine receptor 44f	0.0083	0.0575	0.0447
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0353	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0189	0.4284	0.4207
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0353	1	1
Brugia malayi	Cathepsin L-like precursor	0.0234	0.5849	0.5793
Entamoeba histolytica	cysteine proteinase, putative	0.0189	0.4284	0.4207
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0189	0.4284	0.4207
Echinococcus granulosus	cathepsin b	0.0202	0.4712	0.464
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0234	0.5849	0.5793
Entamoeba histolytica	cysteine protease, putative	0.0189	0.4284	0.4207
Trypanosoma cruzi	cysteine peptidase, putative	0.0119	0.1826	0.1715
Trypanosoma cruzi	cruzipain precursor, putative	0.0353	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0119	0.1826	0.1715
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0353	1	1
Plasmodium vivax	unspecified product	0.0119	0.1826	0.1715
Schistosoma mansoni	cathepsin F (C01 family)	0.0234	0.5849	0.5793
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0975	0.0852
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0189	0.4284	0.4207
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0353	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0353	1	1
Onchocerca volvulus		0.0353	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0353	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0353	1	1
Leishmania major	cathepsin L-like protease	0.0353	1	1
Loa Loa (eye worm)	hypothetical protein	0.0234	0.5849	0.5793
Leishmania major	cathepsin L-like protease	0.0353	1	1
Leishmania major	cathepsin L-like protease	0.0353	1	1
Onchocerca volvulus		0.0353	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0202	0.4712	0.464
Echinococcus multilocularis	ryanodine receptor 44f	0.0083	0.0575	0.0447
Onchocerca volvulus		0.0353	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0189	0.4284	0.4207
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0353	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0353	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0353	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0353	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0353	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0353	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0353	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0353	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0189	0.4284	0.4207
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0189	0.4284	0.4207
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0353	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0189	0.4284	0.4207
Giardia lamblia	Cathepsin B precursor	0.0111	0.155	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0353	1	1
Schistosoma mansoni	ryanodine receptor related	0.0116	0.173	0.1618
Loa Loa (eye worm)	hypothetical protein	0.0113	0.1624	0.151
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0353	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.8 ug ml-1	In vitro antibacterial activity against Streptococcus pyogenes	ChEMBL.	7310826
MIC (functional)	= 6.2 ug ml-1	In vitro antifungal activity against Candida albicans	ChEMBL.	7310826
MIC (functional)	= 6.2 ug ml-1	In vitro antibacterial activity against Staphylococcus aureus	ChEMBL.	7310826
MIC (functional)	= 12.5 ug ml-1	In vitro antifungal activity against Trichophyton asteroides	ChEMBL.	7310826
MIC (functional)	= 50 ug ml-1	In vitro antifungal activity against Aspergillus fumigatus	ChEMBL.	7310826
MIC (functional)	> 100 ug ml-1	In vitro antibacterial activity tested against Escherichia coli	ChEMBL.	7310826
MIC (functional)	= 100 ug ml-1	In vitro antibacterial activity tested against Klebsiella pneumoniae	ChEMBL.	7310826
MIC (functional)	> 100 ug ml-1	In vitro antibacterial activity against Pseudomonas aeruginosa	ChEMBL.	7310826

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: 152954

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 409076