TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 888.821 | Formula: C32H32N2Na4O14S4
H donors: 6 H acceptors: 14 LogP: 3.29 Rotable bonds: 19
Rule of 5 violations (Lipinski): 3
SMILES: O=C(Nc1ccc(c2c1c(ccc2)S(=O)(=O)[O-])S(=O)(=O)[O-])CCCCCCCCCCC(=O)Nc1ccc(c2c1c(ccc2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChi: 1S/C32H36N2O14S4.4Na/c35-29(33-23-17-19-25(49(37,38)39)21-11-9-13-27(31(21)23)51(43,44)45)15-7-5-3-1-2-4-6-8-16-30(36)34-24-18-20-26(50(40,41)42)22-12-10-14-28(32(22)24)52(46,47)48;;;;/h9-14,17-20H,1-8,15-16H2,(H,33,35)(H,34,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4
InChiKey: ANAXJWBBEHOUBZ-UHFFFAOYSA-J

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	sulfite reductase, putative	0.0029	1	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0029	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0023	0.6625	0.4552
Echinococcus granulosus	beta tubulin	0.0023	0.6625	0.4552
Echinococcus granulosus	beta tubulin	0.0023	0.6625	0.4552
Brugia malayi	FAD binding domain containing protein	0.0018	0.3805	0.3805
Brugia malayi	Tubulin beta-1 chain	0.0023	0.6625	0.6625
Echinococcus multilocularis	Tubulin beta 2C chain	0.0023	0.6625	0.4552
Giardia lamblia	Nitric oxide synthase, inducible	0.0026	0.8159	1
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Brugia malayi	beta-tubulin, identical	0.0023	0.6625	0.6625
Schistosoma mansoni	tubulin subunit beta	0.0023	0.6625	0.5864
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Echinococcus multilocularis	beta tubulin	0.0023	0.6625	0.4552
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Schistosoma mansoni	tubulin subunit beta	0.0023	0.6625	0.5864
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Trypanosoma brucei	beta tubulin	0.0023	0.6625	0.6625
Loa Loa (eye worm)	BEN-1 protein	0.0023	0.6625	0.6625
Toxoplasma gondii	beta-tubulin, putative	0.0023	0.6625	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0029	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0023	0.6625	0.6625
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Schistosoma mansoni	tubulin subunit beta	0.0023	0.6625	0.5864
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0029	1	1
Chlamydia trachomatis	sulfite reductase	0.0018	0.3805	0.5
Trichomonas vaginalis	tubulin, putative	0.0023	0.6625	0.6625
Echinococcus granulosus	Tubulin beta 2C chain	0.0023	0.6625	0.4552
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0015	0.1964	0.0151
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0029	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0023	0.6625	0.6625
Trichomonas vaginalis	tubulin gamma chain, putative	0.0023	0.6625	0.6625
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0023	0.6625	0.6625
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0029	1	1
Schistosoma mansoni	tubulin subunit beta	0.0023	0.6625	0.5864
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0018	0.3805	0.3805
Trypanosoma cruzi	beta tubulin, putative	0.0023	0.6625	0.6625
Entamoeba histolytica	tubulin family protein	0.0023	0.6625	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0023	0.6625	0.4552
Echinococcus multilocularis	beta tubulin	0.0023	0.6625	0.4552
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Echinococcus granulosus	tubulin beta 4A class IVa	0.0023	0.6625	0.4552
Leishmania major	p450 reductase, putative	0.0029	1	1
Trypanosoma brucei	beta tubulin	0.0023	0.6625	0.6625
Echinococcus multilocularis	tubulin subunit beta	0.0023	0.6625	0.4552
Loa Loa (eye worm)	beta-tubulin	0.0023	0.6625	0.6625
Loa Loa (eye worm)	tubulin beta chain	0.0023	0.6625	0.6625
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0029	1	1
Brugia malayi	FAD binding domain containing protein	0.0029	1	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0023	0.6625	0.4552
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0029	1	1
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0029	1	1
Trypanosoma brucei	beta tubulin	0.0023	0.6625	0.6625
Trichomonas vaginalis	tubulin alpha chain, putative	0.0023	0.6625	0.6625
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0029	1	1
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0026	0.8159	0.8159
Loa Loa (eye worm)	tubulin beta-4 chain	0.0023	0.6625	0.6625
Plasmodium vivax	flavodoxin domain containing protein	0.0026	0.8159	0.8159
Schistosoma mansoni	tubulin subunit beta	0.0023	0.6625	0.5864
Echinococcus multilocularis	tubulin beta 1 chain	0.0023	0.6625	0.4552
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0029	1	1
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0029	1	1
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0018	0.3805	0.2407
Echinococcus multilocularis	Tubulin beta 2C chain	0.0023	0.6625	0.4552
Toxoplasma gondii	beta-1 tubulin, putative	0.0023	0.6625	1
Plasmodium vivax	tubulin beta chain, putative	0.0023	0.6625	0.6625
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Echinococcus granulosus	Tubulin beta 2C chain	0.0023	0.6625	0.4552
Echinococcus multilocularis	Tubulin beta 2C chain	0.0023	0.6625	0.4552
Loa Loa (eye worm)	tubulin beta-1 chain	0.0023	0.6625	0.6625
Echinococcus granulosus	Tubulin beta 2C chain	0.0023	0.6625	0.4552
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Echinococcus granulosus	tubulin subunit beta	0.0023	0.6625	0.4552
Leishmania major	cytochrome P450 reductase, putative	0.0026	0.8159	0.8159
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Giardia lamblia	Hypothetical protein	0.0026	0.8159	1
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0029	1	1
Loa Loa (eye worm)	hypothetical protein	0.0029	1	1
Echinococcus granulosus	tubulin beta 1 chain	0.0023	0.6625	0.4552
Entamoeba histolytica	tubulin family protein	0.0023	0.6625	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0023	0.6625	0.4552
Trypanosoma cruzi	p450 reductase, putative	0.0029	1	1
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Trypanosoma brucei	beta tubulin	0.0023	0.6625	0.6625
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0029	1	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0029	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0023	0.6625	0.4552
Plasmodium falciparum	tubulin beta chain	0.0023	0.6625	0.6625
Leishmania major	beta tubulin	0.0023	0.6625	0.6625
Toxoplasma gondii	beta tubulin	0.0023	0.6625	1
Treponema pallidum	flavodoxin	0.0011	0	0.5
Loa Loa (eye worm)	tubulin beta-2A chain	0.0023	0.6625	0.6625
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0029	1	0.5
Schistosoma mansoni	cytochrome P450 reductase	0.0029	1	1
Plasmodium falciparum	nitric oxide synthase, putative	0.0029	1	1
Schistosoma mansoni	tubulin subunit beta	0.0023	0.6625	0.5864
Trichomonas vaginalis	tubulin beta chain, putative	0.0023	0.6625	0.6625

Activities

No activities found for this compound.

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: CHEMBL1788177

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 1522662