TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.91 | Formula: C20H21ClN2O3S
H donors: 1 H acceptors: 3 LogP: 4.04 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(C)C)Nc1sc2c(c1C(=O)c1ccc(cc1)Cl)CCN(C2)C(=O)C
InChi: 1S/C20H21ClN2O3S/c1-11(2)19(26)22-20-17(18(25)13-4-6-14(21)7-5-13)15-8-9-23(12(3)24)10-16(15)27-20/h4-7,11H,8-10H2,1-3H3,(H,22,26)
InChiKey: CYRNVQOLFPAEGW-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
Echinococcus granulosus	tubulin alpha 3 chain	0.0175	0.6814	0.6814
Trichomonas vaginalis	tubulin gamma chain, putative	0.0231	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0175	0.6814	0.6814
Schistosoma mansoni	tubulin subunit beta	0.0231	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0231	1	1
Leishmania major	beta tubulin	0.0231	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0175	0.6814	0.6814
Plasmodium vivax	tubulin epsilon chain, putative	0.0125	0.4008	0.4008
Brugia malayi	Tubulin alpha-2 chain	0.0175	0.6814	0.6814
Echinococcus granulosus	tubulin alpha chain	0.0175	0.6814	0.6814
Leishmania major	beta tubulin	0.0231	1	1
Loa Loa (eye worm)	tubulin gamma chain	0.0125	0.4008	0.4008
Echinococcus multilocularis	tubulin alpha	0.0125	0.4008	0.4008
Plasmodium falciparum	tubulin beta chain	0.0231	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0175	0.6814	0.6814
Echinococcus granulosus	Tubulin alpha 1 chain	0.0175	0.6814	0.6814
Trichomonas vaginalis	tubulin beta chain, putative	0.0175	0.6814	0.6814
Leishmania major	beta tubulin	0.0231	1	1
Schistosoma mansoni	tubulin subunit epsilon	0.0125	0.4008	0.4008
Brugia malayi	Tubulin beta chain	0.0071	0.0932	0.0932
Plasmodium falciparum	alpha tubulin 2	0.0175	0.6814	0.6814
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0104	0.2805	0.2805
Trypanosoma brucei	beta tubulin	0.0125	0.4008	0.4008
Echinococcus multilocularis	tubulin subunit beta	0.0231	1	1
Giardia lamblia	Beta tubulin	0.0231	1	1
Echinococcus granulosus	tubulin alpha	0.0125	0.4008	0.4008
Leishmania major	beta tubulin	0.0231	1	1
Leishmania major	alpha tubulin	0.0175	0.6814	0.6814
Echinococcus multilocularis	tubulin subunit TubB	0.0175	0.6814	0.6814
Leishmania major	beta tubulin	0.0231	1	1
Leishmania major	alpha tubulin	0.0175	0.6814	0.6814
Echinococcus multilocularis	Tubulin beta 2C chain	0.0231	1	1
Plasmodium falciparum	alpha tubulin 1	0.0175	0.6814	0.6814
Echinococcus multilocularis	Tubulin beta 2C chain	0.0231	1	1
Brugia malayi	beta-tubulin, identical	0.0231	1	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0231	1	1
Toxoplasma gondii	alpha-tubulin I, putative	0.0175	0.6814	0.6814
Trypanosoma brucei	alpha tubulin, putative	0.0071	0.0932	0.0932
Echinococcus granulosus	Tubulin beta 2C chain	0.0231	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0231	1	1
Leishmania major	epsilon tubulin, putative	0.0125	0.4008	0.4008
Echinococcus granulosus	tubulin subunit beta	0.0231	1	1
Brugia malayi	alpha-tubulin	0.0175	0.6814	0.6814
Echinococcus multilocularis	tubulin gamma 1 chain	0.0125	0.4008	0.4008
Trypanosoma brucei	alpha tubulin	0.0175	0.6814	0.6814
Trichomonas vaginalis	tubulin beta chain, putative	0.0175	0.6814	0.6814
Leishmania major	beta tubulin	0.0231	1	1
Schistosoma mansoni	tubulin subunit beta	0.0231	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0175	0.6814	0.6814
Echinococcus multilocularis	Tubulin beta 2C chain	0.0231	1	1
Loa Loa (eye worm)	beta-tubulin	0.0231	1	1
Echinococcus granulosus	tubulin alpha chain	0.0175	0.6814	0.6814
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2805	0.2805
Trichomonas vaginalis	tubulin beta chain, putative	0.0175	0.6814	0.6814
Echinococcus multilocularis	tubulin alpha chain	0.0175	0.6814	0.6814
Leishmania major	alpha tubulin	0.0175	0.6814	0.6814
Entamoeba histolytica	tubulin family protein	0.0231	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0175	0.6814	0.6814
Echinococcus granulosus	tubulin beta 4A class IVa	0.0231	1	1
Plasmodium vivax	tubulin alpha chain, putative	0.0175	0.6814	0.6814
Echinococcus multilocularis	tubulin alpha chain	0.0175	0.6814	0.6814
Giardia lamblia	Gamma tubulin	0.0125	0.4008	0.4008
Trichomonas vaginalis	tubulin, putative	0.0071	0.0932	0.0932
Trypanosoma cruzi	epsilon tubulin, putative	0.0125	0.4008	0.4008
Loa Loa (eye worm)	BEN-1 protein	0.0231	1	1
Mycobacterium tuberculosis	Cell division protein FtsZ	0.0054	0	0.5
Echinococcus multilocularis	tubulin beta 1 chain	0.0231	1	1
Schistosoma mansoni	alpha tubulin	0.0175	0.6814	0.6814
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0231	1	1
Leishmania major	beta tubulin	0.0231	1	1
Toxoplasma gondii	alpha tubulin TUBA1	0.0175	0.6814	0.6814
Trypanosoma cruzi	epsilon tubulin, putative	0.0125	0.4008	0.4008
Echinococcus granulosus	tubulin beta 1 chain	0.0231	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0175	0.6814	0.6814
Trichomonas vaginalis	tubulin beta chain, putative	0.0175	0.6814	0.6814
Echinococcus granulosus	peroxisome assembly protein 26	0.0175	0.6814	0.6814
Plasmodium falciparum	tubulin epsilon chain, putative	0.0125	0.4008	0.4008
Loa Loa (eye worm)	tubulin beta-2A chain	0.0231	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0175	0.6814	0.6814
Echinococcus multilocularis	Tubulin beta 2C chain	0.0231	1	1
Schistosoma mansoni	tubulin subunit gamma	0.0125	0.4008	0.4008
Trypanosoma cruzi	beta tubulin, putative	0.0231	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0121	0.3738	0.3738
Echinococcus granulosus	tubulin gamma 1 chain	0.0125	0.4008	0.4008
Trichomonas vaginalis	tubulin gamma chain, putative	0.0125	0.4008	0.4008
Echinococcus granulosus	Tubulin beta 2C chain	0.0231	1	1
Leishmania major	beta tubulin	0.0231	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0071	0.0932	0.0932
Onchocerca volvulus		0.0071	0.0932	0.5
Leishmania major	beta tubulin	0.0231	1	1
Leishmania major	beta tubulin	0.0231	1	1
Loa Loa (eye worm)	hypothetical protein	0.0175	0.6814	0.6814
Leishmania major	alpha tubulin	0.0175	0.6814	0.6814
Leishmania major	gamma-tubulin	0.0125	0.4008	0.4008
Mycobacterium ulcerans	cell division protein FtsZ	0.0054	0	0.5
Echinococcus granulosus	beta tubulin	0.0231	1	1
Toxoplasma gondii	beta tubulin	0.0231	1	1
Trypanosoma brucei	beta tubulin	0.0231	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0175	0.6814	0.6814
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsZ	0.0054	0	0.5
Schistosoma mansoni	tubulin subunit alpha	0.0175	0.6814	0.6814
Trypanosoma brucei	alpha tubulin	0.0175	0.6814	0.6814
Treponema pallidum	cell division protein FtsZ	0.0054	0	0.5
Leishmania major	beta tubulin	0.0231	1	1
Echinococcus multilocularis	tubulin epsilon chain	0.0125	0.4008	0.4008
Brugia malayi	tubulin alpha chain - mouse	0.0175	0.6814	0.6814
Trichomonas vaginalis	tubulin beta chain, putative	0.0071	0.0932	0.0932
Giardia lamblia	Alpha-tubulin	0.0175	0.6814	0.6814
Plasmodium vivax	tubulin gamma chain, putative	0.0125	0.4008	0.4008
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0175	0.6814	0.6814
Trypanosoma brucei	epsilon tubulin	0.0125	0.4008	0.4008
Trypanosoma brucei	beta tubulin	0.0231	1	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0231	1	1
Trypanosoma brucei	beta tubulin	0.0231	1	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0231	1	1
Schistosoma mansoni	tubulin subunit beta	0.0231	1	1
Trypanosoma brucei	epsilon tubulin	0.0125	0.4008	0.4008
Leishmania major	beta tubulin	0.0231	1	1
Entamoeba histolytica	tubulin family protein	0.0231	1	1
Leishmania major	beta tubulin	0.0231	1	1
Echinococcus granulosus	tubulin alpha chain	0.0175	0.6814	0.6814
Loa Loa (eye worm)	tubulin alpha chain	0.0175	0.6814	0.6814
Entamoeba histolytica	tubulin alpha chain, putative	0.0175	0.6814	0.4682
Leishmania major	beta tubulin	0.0231	1	1
Leishmania major	alpha tubulin	0.0175	0.6814	0.6814
Brugia malayi	Tubulin alpha chain	0.0175	0.6814	0.6814
Leishmania major	beta tubulin	0.0231	1	1
Leishmania major	alpha tubulin	0.0175	0.6814	0.6814
Echinococcus multilocularis	peroxisome assembly protein 26	0.0175	0.6814	0.6814
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0175	0.6814	0.6814
Loa Loa (eye worm)	BEN-1 protein	0.0231	1	1
Leishmania major	beta tubulin	0.0231	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0175	0.6814	0.6814
Trichomonas vaginalis	tubulin, putative	0.0071	0.0932	0.0932
Trichomonas vaginalis	tubulin alpha chain, putative	0.0071	0.0932	0.0932
Plasmodium falciparum	tubulin gamma chain	0.0125	0.4008	0.4008
Giardia lamblia	Beta tubulin	0.0231	1	1
Leishmania major	alpha tubulin	0.0175	0.6814	0.6814
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0231	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0231	1	1
Trypanosoma brucei	tubulin gamma chain	0.0125	0.4008	0.4008
Trichomonas vaginalis	tubulin alpha chain, putative	0.0231	1	1
Leishmania major	alpha tubulin	0.0175	0.6814	0.6814
Trichomonas vaginalis	tubulin alpha chain, putative	0.0071	0.0932	0.0932
Schistosoma mansoni	alpha tubulin	0.0175	0.6814	0.6814
Trypanosoma brucei	alpha tubulin	0.0175	0.6814	0.6814
Echinococcus granulosus	alpha tubulin	0.0175	0.6814	0.6814
Trypanosoma brucei	alpha tubulin	0.0175	0.6814	0.6814
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0121	0.3738	0.3738
Echinococcus multilocularis	Tubulin beta 2C chain	0.0231	1	1
Echinococcus granulosus	tubulin alpha chain	0.0175	0.6814	0.6814
Leishmania major	beta tubulin	0.0231	1	1
Loa Loa (eye worm)	hypothetical protein	0.0121	0.3738	0.3738
Echinococcus granulosus	tubulin alpha 1C chain	0.0175	0.6814	0.6814
Trichomonas vaginalis	tubulin, putative	0.0231	1	1
Giardia lamblia	Beta tubulin	0.0231	1	1
Echinococcus granulosus	tubulin subunit TubB	0.0175	0.6814	0.6814
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0175	0.6814	0.6814
Leishmania major	alpha tubulin	0.0175	0.6814	0.6814
Echinococcus multilocularis	tubulin alpha chain	0.0175	0.6814	0.6814
Plasmodium vivax	tubulin beta chain, putative	0.0231	1	1
Trypanosoma cruzi	tubulin gamma chain	0.0125	0.4008	0.4008
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0071	0.0932	0.0932
Echinococcus granulosus	tubulin alpha 1C chain	0.0175	0.6814	0.6814
Echinococcus multilocularis	beta tubulin	0.0231	1	1
Trypanosoma cruzi	alpha tubulin, putative	0.0175	0.6814	0.6814
Trypanosoma brucei	beta tubulin	0.0231	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0175	0.6814	0.6814
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0175	0.6814	0.6814
Schistosoma mansoni	tubulin subunit beta	0.0231	1	1
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0125	0.4008	0.4008
Schistosoma mansoni	tubulin subunit alpha	0.0175	0.6814	0.6814
Trichomonas vaginalis	tubulin gamma chain, putative	0.0125	0.4008	0.4008
Trichomonas vaginalis	tubulin alpha chain, putative	0.0125	0.4008	0.4008
Loa Loa (eye worm)	tubulin alpha 2	0.0121	0.3738	0.3738
Echinococcus granulosus	tubulin alpha 3 chain	0.0175	0.6814	0.6814
Plasmodium vivax	tubulin alpha chain, putative	0.0175	0.6814	0.6814
Echinococcus granulosus	tubulin alpha chain	0.0175	0.6814	0.6814
Echinococcus granulosus	beta tubulin	0.0231	1	1
Leishmania major	alpha tubulin	0.0175	0.6814	0.6814
Echinococcus multilocularis	tubulin alpha 1C chain	0.0175	0.6814	0.6814
Toxoplasma gondii	beta-tubulin, putative	0.0231	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0231	1	1
Echinococcus multilocularis	hypothetical protein	0.0175	0.6814	0.6814
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0104	0.2805	0.2805
Echinococcus multilocularis	tubulin alpha chain	0.0175	0.6814	0.6814
Echinococcus granulosus	tubulin epsilon chain	0.0125	0.4008	0.4008
Mycobacterium leprae	cell division protein FtsZ	0.0054	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.0231	1	1
Loa Loa (eye worm)	tubulin beta chain	0.0231	1	1
Echinococcus multilocularis	beta tubulin	0.0231	1	1
Entamoeba histolytica	tubulin alpha-1 chain	0.0175	0.6814	0.4682
Echinococcus granulosus	Tubulin beta 2C chain	0.0231	1	1
Leishmania major	alpha tubulin	0.0175	0.6814	0.6814
Schistosoma mansoni	tubulin subunit beta	0.0231	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0175	0.6814	0.6814
Echinococcus multilocularis	tubulin alpha 1C chain	0.0175	0.6814	0.6814
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0175	0.6814	0.6814
Giardia lamblia	Alpha-tubulin	0.0175	0.6814	0.6814
Brugia malayi	Tubulin alpha-2 chain	0.0175	0.6814	0.6814
Schistosoma mansoni	alpha tubulin	0.0175	0.6814	0.6814
Echinococcus granulosus	Tubulin alpha 1 chain	0.0175	0.6814	0.6814
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0121	0.3738	0.3738
Leishmania major	beta tubulin	0.0231	1	1
Leishmania major	alpha tubulin	0.0175	0.6814	0.6814
Echinococcus multilocularis	tubulin alpha 3 chain	0.0175	0.6814	0.6814
Brugia malayi	tubulin alpha-2 chain	0.0175	0.6814	0.6814
Trypanosoma brucei	epsilon tubulin	0.0125	0.4008	0.4008
Brugia malayi	Tubulin gamma chain	0.0125	0.4008	0.4008

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 100 uM	In vitro inhibition of lipopolysaccharide stimulated tumor necrosis factor-alpha production in rat whole blood	ChEMBL.	12039573

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

No external resources registered for this compound

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 60006