TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1211.3 | Formula: C59H86O26
H donors: 7 H acceptors: 11 LogP: 3.31 Rotable bonds: 22
Rule of 5 violations (Lipinski): 4
SMILES: COC(C1Cc2cc3cc(OC4CC(OC(=O)C)C(C(O4)C)OC4CC(O)C(C(O4)C)OC)cc(c3c(c2C(=O)C1OC1CC(OC2CC(OC3OC(C)C(C(C3)(C)O)OC(=O)C(C)C)C(C(O2)C)O)C(C(O1)C)O)O)OC)C(=O)C(C(O)C)O
InChi: 1S/C59H86O26/c1-23(2)58(69)85-57-29(8)78-44(22-59(57,10)70)82-38-19-42(74-25(4)49(38)65)81-37-20-43(75-26(5)48(37)64)84-56-34(55(73-13)52(68)47(63)24(3)60)16-32-14-31-15-33(17-36(71-11)45(31)50(66)46(32)51(56)67)80-41-21-39(79-30(9)61)54(28(7)77-41)83-40-18-35(62)53(72-12)27(6)76-40/h14-15,17,23-29,34-35,37-44,47-49,53-57,60,62-66,70H,16,18-22H2,1-13H3
InChiKey: FNVYHKWJKKHGMN-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
Leishmania major	beta tubulin	0.0045	0.5	0.5
Loa Loa (eye worm)	tubulin beta chain	0.0045	0.5	0.5
Toxoplasma gondii	beta-tubulin, putative	0.0045	0.5	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.0045	0.5	0.5
Echinococcus granulosus	tubulin beta 1 chain	0.0045	0.5	0.5
Loa Loa (eye worm)	tubulin beta-2A chain	0.0045	0.5	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0045	0.5	0.5
Loa Loa (eye worm)	tubulin beta-4 chain	0.0045	0.5	0.5
Leishmania major	beta tubulin	0.0045	0.5	0.5
Echinococcus multilocularis	beta tubulin	0.0045	0.5	0.5
Leishmania major	beta tubulin	0.0045	0.5	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0045	0.5	0.5
Plasmodium falciparum	tubulin beta chain	0.0045	0.5	0.5
Echinococcus granulosus	tubulin subunit beta	0.0045	0.5	0.5
Entamoeba histolytica	tubulin family protein	0.0045	0.5	0.5
Trypanosoma brucei	beta tubulin	0.0045	0.5	0.5
Leishmania major	beta tubulin	0.0045	0.5	0.5
Toxoplasma gondii	beta-1 tubulin, putative	0.0045	0.5	0.5
Echinococcus granulosus	tubulin beta 4A class IVa	0.0045	0.5	0.5
Leishmania major	beta tubulin	0.0045	0.5	0.5
Entamoeba histolytica	tubulin family protein	0.0045	0.5	0.5
Loa Loa (eye worm)	BEN-1 protein	0.0045	0.5	0.5
Echinococcus granulosus	beta tubulin	0.0045	0.5	0.5
Schistosoma mansoni	tubulin subunit beta	0.0045	0.5	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0045	0.5	0.5
Loa Loa (eye worm)	beta-tubulin	0.0045	0.5	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0045	0.5	0.5
Loa Loa (eye worm)	BEN-1 protein	0.0045	0.5	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0045	0.5	0.5
Schistosoma mansoni	tubulin subunit beta	0.0045	0.5	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0045	0.5	0.5
Leishmania major	beta tubulin	0.0045	0.5	0.5
Trichomonas vaginalis	tubulin, putative	0.0045	0.5	0.5
Schistosoma mansoni	tubulin subunit beta	0.0045	0.5	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0045	0.5	0.5
Leishmania major	beta tubulin	0.0045	0.5	0.5
Leishmania major	beta tubulin	0.0045	0.5	0.5
Trypanosoma brucei	beta tubulin	0.0045	0.5	0.5
Leishmania major	beta tubulin	0.0045	0.5	0.5
Brugia malayi	beta-tubulin, identical	0.0045	0.5	0.5
Trypanosoma cruzi	beta tubulin, putative	0.0045	0.5	0.5
Trypanosoma brucei	beta tubulin	0.0045	0.5	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0045	0.5	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0045	0.5	0.5
Leishmania major	beta tubulin	0.0045	0.5	0.5
Echinococcus multilocularis	tubulin beta 1 chain	0.0045	0.5	0.5
Leishmania major	beta tubulin	0.0045	0.5	0.5
Loa Loa (eye worm)	tubulin beta-1 chain	0.0045	0.5	0.5
Echinococcus multilocularis	beta tubulin	0.0045	0.5	0.5
Leishmania major	beta tubulin	0.0045	0.5	0.5
Leishmania major	beta tubulin	0.0045	0.5	0.5
Plasmodium vivax	tubulin beta chain, putative	0.0045	0.5	0.5
Toxoplasma gondii	beta tubulin	0.0045	0.5	0.5
Trichomonas vaginalis	tubulin alpha chain, putative	0.0045	0.5	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0045	0.5	0.5
Trypanosoma brucei	beta tubulin	0.0045	0.5	0.5
Leishmania major	beta tubulin	0.0045	0.5	0.5
Leishmania major	beta tubulin	0.0045	0.5	0.5
Schistosoma mansoni	tubulin subunit beta	0.0045	0.5	0.5
Giardia lamblia	Beta tubulin	0.0045	0.5	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0045	0.5	0.5
Echinococcus granulosus	beta tubulin	0.0045	0.5	0.5
Giardia lamblia	Beta tubulin	0.0045	0.5	0.5
Leishmania major	beta tubulin	0.0045	0.5	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0045	0.5	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0045	0.5	0.5
Leishmania major	beta tubulin	0.0045	0.5	0.5
Schistosoma mansoni	tubulin subunit beta	0.0045	0.5	0.5
Giardia lamblia	Beta tubulin	0.0045	0.5	0.5
Echinococcus multilocularis	tubulin subunit beta	0.0045	0.5	0.5
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0045	0.5	0.5
Schistosoma mansoni	tubulin subunit beta	0.0045	0.5	0.5
Leishmania major	beta tubulin	0.0045	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 0.7	Average change in weight is tested in mice at a dose of 2 mg/kg	ChEMBL.	7381837
Activity (functional)	= 1.3	Average change in weight is tested in mice at a dose of 4 mg/kg	ChEMBL.	7381837
Activity (functional)	= 1.3	Average change in weight is tested in mice at a dose of 1 mg/kg	ChEMBL.	7381837
Activity (functional)	= 1.3	Average change in weight is tested in mice at a dose of 0.5 mg/kg	ChEMBL.	7381837
Activity (functional)	= 1.3	Average change in weight is tested in mice at a dose of 0.25 mg/kg	ChEMBL.	7381837
Ratio (functional)	0	Number of mice survived to Number of mice tested on day 5 at a dose of 4 mg/kg; 6/6	ChEMBL.	7381837
Ratio (functional)	0	Number of mice survived to Number of mice tested on day 5 at a dose of 2 mg/kg; 6/6	ChEMBL.	7381837
Ratio (functional)	0	Number of mice survived to Number of mice tested on day 5 at a dose of 1 mg/kg; 6/6	ChEMBL.	7381837
Ratio (functional)	0	Number of mice survived to Number of mice tested on day 5 at a dose of 0.5 mg/kg; 6/6	ChEMBL.	7381837
Ratio (functional)	0	Number of mice survived to Number of mice tested on day 5 at a dose of 0.25 mg/kg; 6/6	ChEMBL.	7381837
T/C (functional)	= 106 %	Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 0.25 mg/kg	ChEMBL.	7381837
T/C (functional)	= 106 %	Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 0.25 mg/kg	ChEMBL.	7381837
T/C (functional)	= 133 %	Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 0.5 mg/kg	ChEMBL.	7381837
T/C (functional)	= 133 %	Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 0.5 mg/kg	ChEMBL.	7381837
T/C (functional)	= 144 %	Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 1 mg/kg	ChEMBL.	7381837
T/C (functional)	= 144 %	Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 1 mg/kg	ChEMBL.	7381837
T/C (functional)	= 156 %	Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 4 mg/kg	ChEMBL.	7381837
T/C (functional)	= 156 %	Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 2 mg/kg	ChEMBL.	7381837
T/C (functional)	= 156 %	Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 4 mg/kg	ChEMBL.	7381837
T/C (functional)	= 156 %	Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 2 mg/kg	ChEMBL.	7381837

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: CHEMBL414712

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 403228