TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 488.6 | Formula: C22H20N2O5S3
H donors: 2 H acceptors: 5 LogP: 2.59 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=C/[S+](c1ccc(cc1)C)[O-])Cc1cccs1
InChi: 1S/C22H20N2O5S3/c1-13-4-6-16(7-5-13)32(29)10-8-14-12-31-21-18(20(26)24(21)19(14)22(27)28)23-17(25)11-15-3-2-9-30-15/h2-10,18,21H,11-12H2,1H3,(H,23,25)(H,27,28)/b10-8+/t18-,21-,32?/m1/s1
InChiKey: LHOKLULAHPMUPY-FBUQZLEZSA-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
Trypanosoma cruzi	epsilon tubulin, putative	0.0028	1	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0028	1	1
Leishmania major	beta tubulin	0.0028	1	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0028	1	0.5
Echinococcus multilocularis	tubulin alpha 1C chain	0.0028	1	0.5
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0028	1	0.5
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0028	1	0.5
Loa Loa (eye worm)	tubulin gamma chain	0.0028	1	1
Leishmania major	alpha tubulin	0.0028	1	0.5
Trypanosoma cruzi	beta tubulin, putative	0.0028	1	0.5
Schistosoma mansoni	tubulin subunit beta	0.0028	1	0.5
Echinococcus multilocularis	tubulin alpha 3 chain	0.0028	1	0.5
Trypanosoma brucei	tubulin gamma chain	0.0028	1	1
Plasmodium falciparum	alpha tubulin 2	0.0028	1	0.5
Leishmania major	beta tubulin	0.0028	1	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0028	1	0.5
Plasmodium falciparum	alpha tubulin 1	0.0028	1	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0028	1	0.5
Toxoplasma gondii	beta-tubulin, putative	0.0028	1	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0028	1	1
Echinococcus multilocularis	tubulin epsilon chain	0.0028	1	0.5
Echinococcus multilocularis	tubulin alpha chain	0.0028	1	0.5
Trypanosoma brucei	beta tubulin	0.0028	1	1
Leishmania major	alpha tubulin	0.0028	1	0.5
Leishmania major	alpha tubulin	0.0028	1	0.5
Echinococcus granulosus	tubulin alpha chain	0.0028	1	0.5
Brugia malayi	tubulin alpha chain - mouse	0.0028	1	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0028	1	0.5
Brugia malayi	Tubulin alpha chain	0.0028	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0028	1	1
Leishmania major	beta tubulin	0.0028	1	0.5
Schistosoma mansoni	tubulin subunit gamma	0.0028	1	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0028	1	1
Leishmania major	epsilon tubulin, putative	0.0028	1	0.5
Leishmania major	alpha tubulin	0.0028	1	0.5
Leishmania major	gamma-tubulin	0.0028	1	0.5
Trypanosoma brucei	alpha tubulin	0.0028	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0028	1	1
Schistosoma mansoni	tubulin subunit beta	0.0028	1	0.5
Leishmania major	beta tubulin	0.0028	1	0.5
Echinococcus granulosus	Tubulin alpha 1 chain	0.0028	1	0.5
Echinococcus multilocularis	beta tubulin	0.0028	1	0.5
Echinococcus granulosus	tubulin alpha 3 chain	0.0028	1	0.5
Leishmania major	alpha tubulin	0.0028	1	0.5
Echinococcus granulosus	alpha tubulin	0.0028	1	0.5
Loa Loa (eye worm)	tubulin beta-1 chain	0.0028	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0028	1	1
Echinococcus granulosus	tubulin alpha chain	0.0028	1	0.5
Trypanosoma brucei	epsilon tubulin	0.0028	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0028	1	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0028	1	0.5
Entamoeba histolytica	tubulin gamma chain	0.0028	1	0.5
Brugia malayi	beta-tubulin, identical	0.0028	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0028	1	1
Trypanosoma brucei	alpha tubulin	0.0028	1	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0028	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0028	1	1
Schistosoma mansoni	tubulin subunit beta	0.0028	1	0.5
Trypanosoma brucei	beta tubulin	0.0028	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0028	1	0.5
Echinococcus multilocularis	tubulin alpha chain	0.0028	1	0.5
Echinococcus granulosus	tubulin alpha 1C chain	0.0028	1	0.5
Echinococcus granulosus	tubulin alpha	0.0028	1	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0028	1	1
Giardia lamblia	Beta tubulin	0.0028	1	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0028	1	0.5
Echinococcus granulosus	tubulin beta 1 chain	0.0028	1	0.5
Echinococcus multilocularis	tubulin alpha 3 chain	0.0028	1	0.5
Leishmania major	beta tubulin	0.0028	1	0.5
Echinococcus granulosus	tubulin gamma 1 chain	0.0028	1	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.0028	1	1
Plasmodium vivax	tubulin alpha chain, putative	0.0028	1	0.5
Trypanosoma brucei	alpha tubulin	0.0028	1	1
Leishmania major	beta tubulin	0.0028	1	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0028	1	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0028	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0028	1	0.5
Trypanosoma brucei	beta tubulin	0.0028	1	1
Giardia lamblia	Alpha-tubulin	0.0028	1	0.5
Echinococcus multilocularis	peroxisome assembly protein 26	0.0028	1	0.5
Echinococcus granulosus	beta tubulin	0.0028	1	0.5
Toxoplasma gondii	beta-1 tubulin, putative	0.0028	1	0.5
Plasmodium falciparum	tubulin gamma chain	0.0028	1	0.5
Leishmania major	beta tubulin	0.0028	1	0.5
Schistosoma mansoni	alpha tubulin	0.0028	1	0.5
Echinococcus granulosus	tubulin alpha chain	0.0028	1	0.5
Leishmania major	beta tubulin	0.0028	1	0.5
Leishmania major	beta tubulin	0.0028	1	0.5
Echinococcus multilocularis	tubulin alpha chain	0.0028	1	0.5
Onchocerca volvulus		0.0016	0	0.5
Leishmania major	beta tubulin	0.0028	1	0.5
Echinococcus multilocularis	tubulin beta 1 chain	0.0028	1	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0028	1	0.5
Trypanosoma cruzi	alpha tubulin, putative	0.0028	1	0.5
Loa Loa (eye worm)	beta-tubulin	0.0028	1	1
Plasmodium vivax	tubulin alpha chain, putative	0.0028	1	0.5
Trypanosoma cruzi	epsilon tubulin, putative	0.0028	1	0.5
Giardia lamblia	Gamma tubulin	0.0028	1	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0028	1	1
Trypanosoma brucei	epsilon tubulin	0.0028	1	1
Trypanosoma cruzi	tubulin gamma chain	0.0028	1	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0028	1	1
Echinococcus multilocularis	tubulin subunit beta	0.0028	1	0.5
Leishmania major	alpha tubulin	0.0028	1	0.5
Loa Loa (eye worm)	tubulin alpha chain	0.0028	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0028	1	0.5
Loa Loa (eye worm)	alpha-tubulin	0.0028	1	1
Leishmania major	alpha tubulin	0.0028	1	0.5
Brugia malayi	alpha-tubulin	0.0028	1	1
Entamoeba histolytica	tubulin family protein	0.0028	1	0.5
Trypanosoma brucei	beta tubulin	0.0028	1	1
Loa Loa (eye worm)	tubulin beta chain	0.0028	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0028	1	0.5
Schistosoma mansoni	tubulin subunit beta	0.0028	1	0.5
Leishmania major	beta tubulin	0.0028	1	0.5
Echinococcus multilocularis	tubulin gamma 1 chain	0.0028	1	0.5
Schistosoma mansoni	tubulin subunit alpha	0.0028	1	0.5
Loa Loa (eye worm)	tubulin alpha chain	0.0028	1	1
Echinococcus multilocularis	hypothetical protein	0.0028	1	0.5
Echinococcus multilocularis	beta tubulin	0.0028	1	0.5
Plasmodium falciparum	tubulin beta chain	0.0028	1	0.5
Plasmodium falciparum	tubulin epsilon chain, putative	0.0028	1	0.5
Echinococcus granulosus	tubulin subunit TubB	0.0028	1	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0028	1	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0028	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0028	1	0.5
Leishmania major	beta tubulin	0.0028	1	0.5
Schistosoma mansoni	tubulin subunit beta	0.0028	1	0.5
Schistosoma mansoni	tubulin subunit epsilon	0.0028	1	0.5
Leishmania major	alpha tubulin	0.0028	1	0.5
Trypanosoma brucei	beta tubulin	0.0028	1	1
Echinococcus granulosus	beta tubulin	0.0028	1	0.5
Giardia lamblia	Alpha-tubulin	0.0028	1	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0028	1	1
Loa Loa (eye worm)	hypothetical protein	0.0028	1	1
Giardia lamblia	Beta tubulin	0.0028	1	0.5
Echinococcus multilocularis	tubulin subunit TubB	0.0028	1	0.5
Toxoplasma gondii	alpha-tubulin I, putative	0.0028	1	0.5
Giardia lamblia	Beta tubulin	0.0028	1	0.5
Schistosoma mansoni	alpha tubulin	0.0028	1	0.5
Leishmania major	alpha tubulin	0.0028	1	0.5
Schistosoma mansoni	alpha tubulin	0.0028	1	0.5
Echinococcus granulosus	tubulin alpha chain	0.0028	1	0.5
Trichomonas vaginalis	tubulin alpha chain, putative	0.0028	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0028	1	1
Brugia malayi	Tubulin beta-1 chain	0.0028	1	1
Trypanosoma brucei	epsilon tubulin	0.0028	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0028	1	0.5
Entamoeba histolytica	tubulin alpha-1 chain	0.0028	1	0.5
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0028	1	0.5
Leishmania major	beta tubulin	0.0028	1	0.5
Leishmania major	alpha tubulin	0.0028	1	0.5
Schistosoma mansoni	tubulin subunit beta	0.0028	1	0.5
Entamoeba histolytica	tubulin family protein	0.0028	1	0.5
Echinococcus granulosus	peroxisome assembly protein 26	0.0028	1	0.5
Leishmania major	beta tubulin	0.0028	1	0.5
Leishmania major	alpha tubulin	0.0028	1	0.5
Echinococcus granulosus	tubulin epsilon chain	0.0028	1	0.5
Leishmania major	beta tubulin	0.0028	1	0.5
Entamoeba histolytica	tubulin alpha chain, putative	0.0028	1	0.5
Plasmodium vivax	tubulin gamma chain, putative	0.0028	1	0.5
Loa Loa (eye worm)	tubulin beta-4 chain	0.0028	1	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0028	1	0.5
Echinococcus granulosus	Tubulin alpha 1 chain	0.0028	1	0.5
Echinococcus granulosus	tubulin alpha 3 chain	0.0028	1	0.5
Brugia malayi	Tubulin alpha-2 chain	0.0028	1	1
Plasmodium vivax	tubulin beta chain, putative	0.0028	1	0.5
Leishmania major	beta tubulin	0.0028	1	0.5
Leishmania major	alpha tubulin	0.0028	1	0.5
Schistosoma mansoni	tubulin subunit alpha	0.0028	1	0.5
Brugia malayi	Tubulin alpha-2 chain	0.0028	1	1
Plasmodium vivax	tubulin epsilon chain, putative	0.0028	1	0.5
Toxoplasma gondii	alpha tubulin TUBA1	0.0028	1	0.5
Loa Loa (eye worm)	tubulin beta-2A chain	0.0028	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0028	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0028	1	1
Echinococcus granulosus	tubulin subunit beta	0.0028	1	0.5
Echinococcus multilocularis	tubulin alpha	0.0028	1	0.5
Trichomonas vaginalis	tubulin, putative	0.0028	1	1
Leishmania major	beta tubulin	0.0028	1	0.5
Trypanosoma brucei	alpha tubulin	0.0028	1	1
Toxoplasma gondii	beta tubulin	0.0028	1	0.5
Brugia malayi	Tubulin gamma chain	0.0028	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0028	1	0.5
Trichomonas vaginalis	tubulin alpha chain, putative	0.0028	1	1
Echinococcus granulosus	tubulin alpha chain	0.0028	1	0.5
Echinococcus granulosus	tubulin alpha 1C chain	0.0028	1	0.5
Leishmania major	beta tubulin	0.0028	1	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.25 ug ml-1	Antibacterial activity of compound was measured against S. aureus A9537 organism	ChEMBL.	No reference
MIC (functional)	= 2 ug ml-1	Antibacterial activity of compound was measured against K. pneumoniae A9432 organism	ChEMBL.	No reference
MIC (functional)	= 4 ug ml-1	Antibacterial activity of compound was measured against E. coli A15119 organism	ChEMBL.	No reference
MIC (functional)	= 4 ug ml-1	Antibacterial activity of compound was measured against E. coli A15119 organism	ChEMBL.	No reference
MIC (functional)	= 8 ug ml-1	Antibacterial activity of compound was measured against S. aureus (MR) CEF1198 organism	ChEMBL.	No reference
MIC (functional)	= 16 ug ml-1	Antibacterial activity of compound was measured against S. aureus (MR) A20699 organism	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: CHEMBL43685

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 58603