TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1082.2 | Formula: C53H75N7O17
H donors: 5 H acceptors: 8 LogP: 0.19 Rotable bonds: 41
Rule of 5 violations (Lipinski): 2
SMILES: O=C(COC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1c(O)ccc2c1cc(o2)c1ccccc1)NCCNC(=O)CCC(=O)ON1C(=O)CCC1=O
InChi: 1S/C53H75N7O17/c61-44-6-7-45-42(36-46(76-45)39-4-2-1-3-5-39)43(44)37-58-20-14-41(15-21-58)59-22-12-40(13-23-59)52(67)56-18-24-69-26-28-71-30-32-73-34-35-74-33-31-72-29-27-70-25-19-57-53(68)75-38-48(63)55-17-16-54-47(62)8-11-51(66)77-60-49(64)9-10-50(60)65/h1-7,36,40-41,61H,8-35,37-38H2,(H,54,62)(H,55,63)(H,56,67)(H,57,68)
InChiKey: QTJGBNMMUDHKSX-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
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0186	0.6136	0.6136
Echinococcus granulosus	tubulin alpha 3 chain	0.0186	0.6136	0.5463
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0186	0.6136	0.5463
Leishmania major	alpha tubulin	0.0186	0.6136	0.5463
Loa Loa (eye worm)	hypothetical protein	0.0186	0.6136	0.6136
Trypanosoma brucei	alpha tubulin	0.0186	0.6136	0.5463
Leishmania major	alpha tubulin	0.0186	0.6136	0.5463
Echinococcus granulosus	tubulin alpha chain	0.0186	0.6136	0.5463
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.013	0.1427	0.1427
Echinococcus granulosus	tubulin alpha 1C chain	0.0186	0.6136	0.5463
Entamoeba histolytica	tubulin alpha-1 chain	0.0186	0.6136	0.5463
Echinococcus granulosus	Tubulin alpha 1 chain	0.0186	0.6136	0.5463
Echinococcus multilocularis	tubulin alpha 1C chain	0.0186	0.6136	0.5463
Echinococcus multilocularis	hypothetical protein	0.0186	0.6136	0.5463
Trichomonas vaginalis	tubulin alpha chain, putative	0.013	0.1484	0.1484
Leishmania major	alpha tubulin	0.0186	0.6136	0.5463
Trypanosoma cruzi	alpha tubulin, putative	0.0186	0.6136	0.5463
Echinococcus multilocularis	tubulin alpha chain	0.0186	0.6136	0.5463
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0186	0.6136	0.6136
Trichomonas vaginalis	tubulin gamma chain, putative	0.013	0.1484	0.1484
Schistosoma mansoni	alpha tubulin	0.0186	0.6136	0.5463
Leishmania major	alpha tubulin	0.0186	0.6136	0.5463
Brugia malayi	alpha-tubulin	0.0186	0.6136	0.5463
Brugia malayi	Tubulin alpha-2 chain	0.0186	0.6136	0.5463
Echinococcus multilocularis	tubulin alpha chain	0.0186	0.6136	0.5463
Plasmodium falciparum	alpha tubulin 2	0.0186	0.6136	0.5463
Loa Loa (eye worm)	tubulin alpha 2	0.013	0.1427	0.1427
Schistosoma mansoni	tubulin subunit alpha	0.0186	0.6136	0.5463
Leishmania major	alpha tubulin	0.0186	0.6136	0.5463
Schistosoma mansoni	tubulin subunit alpha	0.0186	0.6136	0.5463
Echinococcus granulosus	alpha tubulin	0.0186	0.6136	0.5463
Brugia malayi	Tubulin alpha chain	0.0186	0.6136	0.5463
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.013	0.1427	0.1427
Loa Loa (eye worm)	alpha-tubulin	0.0186	0.6136	0.6136
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0186	0.6136	0.6136
Leishmania major	alpha tubulin	0.0186	0.6136	0.5463
Giardia lamblia	Alpha-tubulin	0.0186	0.6136	0.5463
Echinococcus granulosus	Tubulin alpha 1 chain	0.0186	0.6136	0.5463
Echinococcus granulosus	Tubulin alpha 1 chain	0.0186	0.6136	0.5463
Echinococcus multilocularis	tubulin subunit TubB	0.0186	0.6136	0.5463
Toxoplasma gondii	alpha-tubulin I, putative	0.0186	0.6136	0.5463
Loa Loa (eye worm)	tubulin alpha chain	0.0186	0.6136	0.6136
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0186	0.6136	0.6136
Trichomonas vaginalis	tubulin beta chain, putative	0.0186	0.6136	0.6136
Schistosoma mansoni	tubulin subunit alpha	0.0186	0.6136	0.5463
Echinococcus granulosus	tubulin alpha chain	0.0186	0.6136	0.5463
Schistosoma mansoni	alpha tubulin	0.0186	0.6136	0.5463
Trypanosoma brucei	alpha tubulin	0.0186	0.6136	0.5463
Schistosoma mansoni	alpha tubulin	0.0186	0.6136	0.5463
Leishmania major	alpha tubulin	0.0186	0.6136	0.5463
Loa Loa (eye worm)	tubulin alpha chain	0.0186	0.6136	0.6136
Echinococcus multilocularis	tubulin alpha chain	0.0186	0.6136	0.5463
Plasmodium vivax	tubulin alpha chain, putative	0.0186	0.6136	0.5463
Echinococcus multilocularis	tubulin alpha chain	0.0186	0.6136	0.5463
Echinococcus multilocularis	tubulin alpha 1C chain	0.0186	0.6136	0.5463
Entamoeba histolytica	tubulin alpha chain, putative	0.0186	0.6136	0.5463
Echinococcus multilocularis	tubulin alpha 3 chain	0.0186	0.6136	0.5463
Echinococcus granulosus	peroxisome assembly protein 26	0.0186	0.6136	0.5463
Trichomonas vaginalis	tubulin beta chain, putative	0.0186	0.6136	0.6136
Loa Loa (eye worm)	alpha-tubulin	0.0186	0.6136	0.6136
Leishmania major	alpha tubulin	0.0186	0.6136	0.5463
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0186	0.6136	0.5463
Toxoplasma gondii	alpha tubulin TUBA1	0.0186	0.6136	0.5463
Leishmania major	alpha tubulin	0.0186	0.6136	0.5463
Brugia malayi	Tubulin alpha-2 chain	0.0186	0.6136	0.5463
Brugia malayi	tubulin alpha chain - mouse	0.0186	0.6136	0.5463
Trypanosoma brucei	alpha tubulin	0.0186	0.6136	0.5463
Echinococcus granulosus	tubulin alpha chain	0.0186	0.6136	0.5463
Loa Loa (eye worm)	tubulin alpha 2	0.013	0.1427	0.1427
Echinococcus granulosus	tubulin alpha 3 chain	0.0186	0.6136	0.5463
Leishmania major	alpha tubulin	0.0186	0.6136	0.5463
Echinococcus multilocularis	tubulin alpha chain	0.0186	0.6136	0.5463
Plasmodium vivax	tubulin alpha chain, putative	0.0186	0.6136	0.5463
Trichomonas vaginalis	tubulin gamma chain, putative	0.013	0.1484	0.1484
Echinococcus granulosus	tubulin alpha chain	0.0186	0.6136	0.5463
Giardia lamblia	Alpha-tubulin	0.0186	0.6136	0.5463
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0186	0.6136	0.5463
Echinococcus granulosus	tubulin alpha chain	0.0186	0.6136	0.5463
Trichomonas vaginalis	tubulin beta chain, putative	0.0186	0.6136	0.6136
Trichomonas vaginalis	tubulin beta chain, putative	0.0186	0.6136	0.6136
Plasmodium falciparum	alpha tubulin 1	0.0186	0.6136	0.5463
Echinococcus multilocularis	peroxisome assembly protein 26	0.0186	0.6136	0.5463
Echinococcus multilocularis	tubulin alpha 3 chain	0.0186	0.6136	0.5463
Leishmania major	alpha tubulin	0.0186	0.6136	0.5463
Brugia malayi	tubulin alpha-2 chain	0.0186	0.6136	0.5463
Trichomonas vaginalis	tubulin beta chain, putative	0.0186	0.6136	0.6136
Loa Loa (eye worm)	hypothetical protein	0.013	0.1427	0.1427
Echinococcus granulosus	tubulin subunit TubB	0.0186	0.6136	0.5463
Loa Loa (eye worm)	tubulin gamma chain	0.013	0.1484	0.1484
Leishmania major	alpha tubulin	0.0186	0.6136	0.5463
Trypanosoma brucei	alpha tubulin	0.0186	0.6136	0.5463
Trichomonas vaginalis	tubulin beta chain, putative	0.0186	0.6136	0.6136
Echinococcus granulosus	tubulin alpha 1C chain	0.0186	0.6136	0.5463

Activities

Activity type	Assay description	Source	Reference
Activity (binding)	Binding affinity to raptor in human SQ20B cells after 10 to 12 hrs by pull down assay	ChEMBL.	24445311
Activity (binding)	Binding affinity to Akt in human SQ20B cells after 10 to 12 hrs by pull down assay	ChEMBL.	24445311
Activity (binding)	Binding affinity to PDK1 in human SQ20B cells after 10 to 12 hrs by pull down assay	ChEMBL.	24445311
Inhibition (binding)	Inhibition of mTORC1 in human SQ20B cells assessed as inhibition of S6 ribosomal protein phosphorylation after 10 to 12 hrs by pull down assay	ChEMBL.	24445311
Inhibition (binding)	Inhibition of mTORC1 in human SQ20B cells assessed as AKT phosphorylation after 10 to 12 hrs by pull down assay	ChEMBL.	24445311

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: CHEMBL3120211

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 1832439