TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 839.904 | Formula: C41H49N3O14S
H donors: 2 H acceptors: 6 LogP: 4.1 Rotable bonds: 23
Rule of 5 violations (Lipinski): 2
SMILES: C#CCN(S(=O)(=O)c1ccc(cc1)C)C[C@H]1[C@H](OC(=O)NCc2ccc(c(c2)OC)OC)[C@H](OC(=O)NCc2ccc(c(c2)OC)OC)C[C@H]([C@H]1C(=O)OC)C(=O)OC
InChi: 1S/C41H49N3O14S/c1-9-18-44(59(49,50)28-14-10-25(2)11-15-28)24-30-36(39(46)56-8)29(38(45)55-7)21-35(57-40(47)42-22-26-12-16-31(51-3)33(19-26)53-5)37(30)58-41(48)43-23-27-13-17-32(52-4)34(20-27)54-6/h1,10-17,19-20,29-30,35-37H,18,21-24H2,2-8H3,(H,42,47)(H,43,48)/t29-,30-,35-,36-,37+/m1/s1
InChiKey: ZLXRXUUIHGLMKC-KOQZXYEPSA-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
Loa Loa (eye worm)	hypothetical protein	0.007	0.0387	0.0555
Brugia malayi	hypothetical protein	0.0161	0.1934	0.2348
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.007	0.0387	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.0045	0.0064
Schistosoma mansoni	hypothetical protein	0.007	0.0387	0.0671
Loa Loa (eye worm)	hypothetical protein	0.007	0.0387	0.0555
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0071	0.0392	0.0007
Echinococcus multilocularis	plexin a4	0.0455	0.6976	1
Echinococcus granulosus	semaphorin 1A	0.0161	0.1934	0.1934
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0387	0.5
Brugia malayi	hypothetical protein	0.0161	0.1934	0.2348
Echinococcus multilocularis	semaphorin 5B	0.0161	0.1934	0.2726
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0387	0.5
Echinococcus granulosus	transcription factor collier	0.007	0.0387	0.0387
Loa Loa (eye worm)	hypothetical protein	0.0161	0.1934	0.2773
Echinococcus granulosus	plexin a4	0.0455	0.6976	0.6976
Loa Loa (eye worm)	hypothetical protein	0.0384	0.5769	0.8271
Echinococcus granulosus	roundabout 2	0.005	0.0045	0.0045
Brugia malayi	plexin A	0.0455	0.6976	1
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0387	0.5
Loa Loa (eye worm)	sema domain-containing protein	0.0161	0.1934	0.2773
Entamoeba histolytica	tyrosin kinase, putative	0.0093	0.0779	1
Entamoeba histolytica	protein kinase domain containing protein	0.0093	0.0779	1
Schistosoma mansoni	plexin	0.0384	0.5769	1
Brugia malayi	Sema domain containing protein	0.0161	0.1934	0.2348
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0387	0.5
Schistosoma mansoni	hypothetical protein	0.007	0.0387	0.0671
Loa Loa (eye worm)	hypothetical protein	0.005	0.0045	0.0064
Schistosoma mansoni	plexin	0.0224	0.3017	0.5229
Loa Loa (eye worm)	hypothetical protein	0.0161	0.1934	0.2773
Loa Loa (eye worm)	hypothetical protein	0.0161	0.1934	0.2773
Loa Loa (eye worm)	hypothetical protein	0.0161	0.1934	0.2773
Echinococcus multilocularis	hypothetical protein	0.0161	0.1934	0.2726
Echinococcus granulosus	exocyst complex component 2	0.007	0.0387	0.0387
Loa Loa (eye worm)	plexin A	0.0455	0.6976	1
Schistosoma mansoni	hypothetical protein	0.0161	0.1934	0.3352
Schistosoma mansoni	hypothetical protein	0.0224	0.3017	0.5229
Schistosoma mansoni	hypothetical protein	0.0161	0.1934	0.3352
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0071	0.0392	0.0561
Echinococcus multilocularis	transcription factor collier	0.007	0.0387	0.0494
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.007	0.0387	0.5
Loa Loa (eye worm)	hypothetical protein	0.0161	0.1934	0.2773
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0387	0.5
Brugia malayi	Sema domain containing protein	0.0161	0.1934	0.2348
Echinococcus multilocularis	exocyst complex component 2	0.007	0.0387	0.0494
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0387	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0387	0.5
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.007	0.0387	0.5
Schistosoma mansoni	fibrocystin l	0.007	0.0387	0.0671
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.007	0.0387	0.5
Loa Loa (eye worm)	hypothetical protein	0.007	0.0387	0.0555
Loa Loa (eye worm)	hypothetical protein	0.007	0.0387	0.0555
Loa Loa (eye worm)	hypothetical protein	0.0161	0.1934	0.2773
Echinococcus granulosus	semaphorin 5B	0.0161	0.1934	0.1934
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.007	0.0387	0.5
Onchocerca volvulus		0.0384	0.5769	1
Schistosoma mansoni	semaphorin 5-related	0.0161	0.1934	0.3352
Loa Loa (eye worm)	sema domain-containing protein	0.0161	0.1934	0.2773
Loa Loa (eye worm)	hypothetical protein	0.0224	0.3017	0.4324
Brugia malayi	Plexin repeat family protein	0.0384	0.5769	0.8169

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: CHEMBL2361115

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 1750798