TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 725.532 | Formula: C32H29Cl4N3O4S2
H donors: 1 H acceptors: 4 LogP: 8.27 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Clc1c(Cl)ccc2c1C(Cc1ccccc1)N(CC2)S(=O)(=O)NS(=O)(=O)N1CCc2c(C1Cc1ccccc1)c(Cl)c(cc2)Cl
InChi: 1S/C32H29Cl4N3O4S2/c33-25-13-11-23-15-17-38(27(29(23)31(25)35)19-21-7-3-1-4-8-21)44(40,41)37-45(42,43)39-18-16-24-12-14-26(34)32(36)30(24)28(39)20-22-9-5-2-6-10-22/h1-14,27-28,37H,15-20H2
InChiKey: QOIUVXYKSPVXQD-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 chain	0.0047	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0025	0.1149	0.1149
Trichomonas vaginalis	tubulin gamma chain, putative	0.0039	0.6792	0.6792
Trichomonas vaginalis	tubulin beta chain, putative	0.0047	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0039	0.6792	0.6376
Leishmania major	alpha tubulin	0.0047	1	1
Entamoeba histolytica	tubulin alpha chain, putative	0.0047	1	1
Onchocerca volvulus		0.0022	0	0.5
Loa Loa (eye worm)	tubulin beta-1 chain	0.0039	0.6792	0.6376
Trypanosoma brucei	epsilon tubulin	0.0039	0.6792	0.6792
Leishmania major	alpha tubulin	0.0047	1	1
Loa Loa (eye worm)	tubulin beta chain	0.0039	0.6792	0.6376
Trypanosoma brucei	beta tubulin	0.0039	0.6792	0.6792
Trichomonas vaginalis	tubulin beta chain, putative	0.0047	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0047	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0047	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0047	1	1
Trypanosoma brucei	beta tubulin	0.0039	0.6792	0.6792
Loa Loa (eye worm)	BEN-1 protein	0.0039	0.6792	0.6376
Echinococcus granulosus	tubulin alpha 1C chain	0.0047	1	1
Trypanosoma brucei	beta tubulin	0.0039	0.6792	0.6792
Loa Loa (eye worm)	tubulin gamma chain	0.0039	0.6792	0.6376
Leishmania major	alpha tubulin	0.0047	1	1
Loa Loa (eye worm)	hypothetical protein	0.0047	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0047	1	1
Plasmodium falciparum	alpha tubulin 1	0.0047	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0047	1	1
Leishmania major	alpha tubulin	0.0047	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0047	1	1
Leishmania major	alpha tubulin	0.0047	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0039	0.6792	0.6792
Echinococcus granulosus	tubulin alpha 3 chain	0.0047	1	1
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.003	0.3208	0.2326
Trichomonas vaginalis	tubulin beta chain, putative	0.0047	1	1
Echinococcus multilocularis	peroxisome assembly protein 26	0.0047	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0047	1	1
Trypanosoma brucei	beta tubulin	0.0039	0.6792	0.6792
Echinococcus granulosus	peroxisome assembly protein 26	0.0047	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0047	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0047	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0047	1	1
Loa Loa (eye worm)	beta-tubulin	0.0039	0.6792	0.6376
Trypanosoma brucei	alpha tubulin	0.0047	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0047	1	1
Trypanosoma brucei	epsilon tubulin	0.0039	0.6792	0.6792
Echinococcus multilocularis	tubulin alpha chain	0.0047	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0047	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0039	0.6792	0.6792
Trypanosoma brucei	tubulin gamma chain	0.0039	0.6792	0.6792
Leishmania major	alpha tubulin	0.0047	1	1
Entamoeba histolytica	tubulin alpha-1 chain	0.0047	1	1
Schistosoma mansoni	alpha tubulin	0.0047	1	1
Brugia malayi	Tubulin gamma chain	0.0039	0.6792	0.6792
Trichomonas vaginalis	tubulin, putative	0.0039	0.6792	0.6792
Leishmania major	alpha tubulin	0.0047	1	1
Echinococcus multilocularis	hypothetical protein	0.0047	1	1
Brugia malayi	beta-tubulin, identical	0.0039	0.6792	0.6792
Echinococcus granulosus	tubulin alpha chain	0.0047	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0047	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0047	1	1
Giardia lamblia	Alpha-tubulin	0.0047	1	1
Echinococcus granulosus	tubulin alpha chain	0.0047	1	1
Leishmania major	alpha tubulin	0.0047	1	1
Plasmodium falciparum	alpha tubulin 2	0.0047	1	1
Echinococcus granulosus	tubulin subunit TubB	0.0047	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0047	1	1
Schistosoma mansoni	alpha tubulin	0.0047	1	1
Toxoplasma gondii	alpha tubulin TUBA1	0.0047	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0047	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.003	0.3208	0.2326
Echinococcus multilocularis	tubulin subunit TubB	0.0047	1	1
Plasmodium vivax	tubulin alpha chain, putative	0.0047	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0039	0.6792	0.6376
Schistosoma mansoni	tubulin subunit alpha	0.0047	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0047	1	1
Plasmodium vivax	tubulin alpha chain, putative	0.0047	1	1
Leishmania major	alpha tubulin	0.0047	1	1
Trypanosoma brucei	alpha tubulin	0.0047	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0039	0.6792	0.6792
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0047	1	1
Echinococcus granulosus	tubulin alpha chain	0.0047	1	1
Schistosoma mansoni	alpha tubulin	0.0047	1	1
Trypanosoma brucei	epsilon tubulin	0.0039	0.6792	0.6792
Trichomonas vaginalis	tubulin gamma chain, putative	0.0039	0.6792	0.6792
Echinococcus multilocularis	tubulin alpha 3 chain	0.0047	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0047	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0047	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0047	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0047	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0047	1	1
Trypanosoma brucei	alpha tubulin	0.0047	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.003	0.3208	0.3208
Trypanosoma brucei	beta tubulin	0.0039	0.6792	0.6792
Toxoplasma gondii	alpha-tubulin I, putative	0.0047	1	1
Brugia malayi	alpha-tubulin	0.0047	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0047	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0039	0.6792	0.6792
Leishmania major	alpha tubulin	0.0047	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0047	1	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0047	1	1
Giardia lamblia	Alpha-tubulin	0.0047	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0039	0.6792	0.6792
Loa Loa (eye worm)	tubulin alpha 2	0.003	0.3208	0.2326
Echinococcus multilocularis	tubulin alpha 1C chain	0.0047	1	1
Trypanosoma cruzi	alpha tubulin, putative	0.0047	1	1
Leishmania major	alpha tubulin	0.0047	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0039	0.6792	0.6792
Loa Loa (eye worm)	tubulin beta-4 chain	0.0039	0.6792	0.6376
Brugia malayi	tubulin alpha chain - mouse	0.0047	1	1
Echinococcus granulosus	tubulin alpha chain	0.0047	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0047	1	1
Leishmania major	alpha tubulin	0.0047	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0047	1	1
Brugia malayi	Tubulin alpha chain	0.0047	1	1
Trypanosoma brucei	alpha tubulin	0.0047	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.3208	0.2326
Echinococcus granulosus	alpha tubulin	0.0047	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0047	1	1
Brugia malayi	Tubulin beta-1 chain	0.0039	0.6792	0.6792

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 8 %	Percent inhibition of SRS-A induced contraction minus percent inhibition of 25 mM KCl induced contractions at a conc of 5(microM)	ChEMBL.	7143363

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 25818