Detailed information for compound 1509330

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1329.26 | Formula: C58H80N4O31
  • H donors: 21 H acceptors: 21 LogP: -8.54 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@H](Oc2ccc(cc2)NC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc2ccccc2)Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
  • InChi: 1S/C58H80N4O31/c59-52(82)28(16-23-4-2-1-3-5-23)62-53(83)29(17-24-6-10-26(68)11-7-24)61-36(70)15-14-35(69)60-25-8-12-27(13-9-25)84-54-44(78)39(73)48(31(19-64)86-54)91-56-46(80)41(75)50(33(21-66)88-56)93-58-47(81)42(76)51(34(22-67)89-58)92-57-45(79)40(74)49(32(20-65)87-57)90-55-43(77)38(72)37(71)30(18-63)85-55/h1-13,28-34,37-51,54-58,63-68,71-81H,14-22H2,(H2,59,82)(H,60,69)(H,61,70)(H,62,83)/t28-,29-,30+,31+,32+,33+,34+,37+,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,54-,55+,56+,57+,58+/m0/s1
  • InChiKey: SBOFNHMMGMEPBD-HICUWUJCSA-N  


Substructure search Similarity search

Network

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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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) tubulin alpha chain 0.0383 0.7849 0.7849
Mycobacterium ulcerans cell division protein FtsZ 0.0116 0.1843 0.5
Loa Loa (eye worm) tubulin alpha 2 0.0267 0.5227 0.5227
Trichomonas vaginalis tubulin beta chain, putative 0.0383 0.7849 0.7398
Echinococcus granulosus tubulin alpha 3 chain 0.0383 0.7849 0.7849
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0383 0.7849 0.7398
Leishmania major alpha tubulin 0.0383 0.7849 0.7363
Leishmania major alpha tubulin 0.0383 0.7849 0.7363
Echinococcus multilocularis Tubulin alpha 1 chain 0.0383 0.7849 0.7849
Entamoeba histolytica tubulin alpha chain, putative 0.0383 0.7849 0.5463
Brugia malayi Tubulin alpha-2 chain 0.0383 0.7849 0.7849
Echinococcus granulosus tubulin alpha 0.0268 0.5259 0.5259
Trypanosoma brucei alpha tubulin 0.0383 0.7849 0.7363
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0231 0.4433 0.3266
Echinococcus granulosus Tubulin alpha 1 chain 0.0383 0.7849 0.7849
Brugia malayi Tubulin alpha chain 0.0116 0.1843 0.1843
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0119 0.1909 0.1909
Echinococcus granulosus tubulin alpha 1C chain 0.0383 0.7849 0.7849
Echinococcus granulosus tubulin alpha chain 0.0383 0.7849 0.7849
Leishmania major alpha tubulin 0.0383 0.7849 0.7363
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0116 0.1843 0.5
Trichomonas vaginalis tubulin gamma chain, putative 0.0268 0.5259 0.4265
Loa Loa (eye worm) tubulin alpha-2 chain 0.0383 0.7849 0.7849
Brugia malayi Tubulin alpha chain 0.0383 0.7849 0.7849
Echinococcus granulosus tubulin alpha chain 0.0383 0.7849 0.7849
Echinococcus granulosus alpha tubulin 0.0383 0.7849 0.7849
Schistosoma mansoni alpha tubulin 0.0383 0.7849 0.7849
Trypanosoma brucei alpha tubulin 0.0383 0.7849 0.7363
Leishmania major epsilon tubulin, putative 0.0268 0.5259 0.4188
Schistosoma mansoni tubulin subunit delta 0.0116 0.1843 0.1843
Trypanosoma cruzi alpha tubulin, putative 0.0383 0.7849 0.7363
Brugia malayi Cell division protein ftsZ 0.0116 0.1843 0.1843
Loa Loa (eye worm) tubulin alpha chain 0.0383 0.7849 0.7849
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0119 0.1909 0.1909
Schistosoma mansoni alpha tubulin 0.0383 0.7849 0.7849
Schistosoma mansoni tubulin subunit gamma 0.0268 0.5259 0.5259
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0268 0.5259 0.4188
Echinococcus multilocularis tubulin alpha 0.0268 0.5259 0.5259
Leishmania major alpha tubulin 0.0383 0.7849 0.7363
Plasmodium falciparum tubulin gamma chain 0.0268 0.5259 0.4188
Trichomonas vaginalis tubulin beta chain, putative 0.0152 0.2637 0.1095
Giardia lamblia Gamma tubulin 0.0268 0.5259 0.4188
Plasmodium falciparum alpha tubulin 2 0.0383 0.7849 0.7363
Trichomonas vaginalis conserved hypothetical protein 0.0116 0.1843 0.0134
Trichomonas vaginalis tubulin gamma chain, putative 0.0116 0.1843 0.0134
Trypanosoma cruzi epsilon tubulin, putative 0.0268 0.5259 0.4188
Trichomonas vaginalis tubulin alpha chain, putative 0.0268 0.5259 0.4265
Echinococcus granulosus tubulin delta chain 0.0116 0.1843 0.1843
Leishmania major alpha tubulin 0.0383 0.7849 0.7363
Echinococcus multilocularis tubulin alpha 1C chain 0.0383 0.7849 0.7849
Plasmodium falciparum alpha tubulin 1 0.0383 0.7849 0.7363
Trichomonas vaginalis tubulin alpha chain, putative 0.0152 0.2637 0.1095
Echinococcus multilocularis tubulin delta chain 0.0116 0.1843 0.1843
Echinococcus multilocularis tubulin subunit TubB 0.0383 0.7849 0.7849
Echinococcus multilocularis tubulin alpha chain 0.0383 0.7849 0.7849
Echinococcus multilocularis tubulin epsilon chain 0.0268 0.5259 0.5259
Trypanosoma brucei tubulin gamma chain 0.0268 0.5259 0.4188
Trichomonas vaginalis tubulin beta chain, putative 0.0383 0.7849 0.7398
Echinococcus multilocularis tubulin alpha 1C chain 0.0383 0.7849 0.7849
Giardia lamblia Alpha-tubulin 0.0383 0.7849 0.7363
Trichomonas vaginalis tubulin epsilon chain, putative 0.0383 0.7849 0.7398
Leishmania major alpha tubulin 0.0383 0.7849 0.7363
Plasmodium vivax tubulin alpha chain, putative 0.0383 0.7849 0.7363
Toxoplasma gondii alpha tubulin TUBA1 0.0383 0.7849 0.7363
Leishmania major gamma-tubulin 0.0268 0.5259 0.4188
Leishmania major alpha tubulin 0.0383 0.7849 0.7363
Trichomonas vaginalis tubulin beta chain, putative 0.0383 0.7849 0.7398
Plasmodium falciparum tubulin epsilon chain, putative 0.0268 0.5259 0.4188
Schistosoma mansoni tubulin subunit alpha 0.0116 0.1843 0.1843
Echinococcus multilocularis tubulin alpha chain 0.0383 0.7849 0.7849
Trichomonas vaginalis tubulin alpha chain, putative 0.0152 0.2637 0.1095
Loa Loa (eye worm) tubulin beta chain 0.0116 0.1843 0.1843
Trichomonas vaginalis tubulin epsilon chain, putative 0.0116 0.1843 0.0134
Entamoeba histolytica tubulin alpha-1 chain 0.0383 0.7849 0.5463
Loa Loa (eye worm) tubulin gamma chain 0.0268 0.5259 0.5259
Loa Loa (eye worm) alpha-tubulin 0.0383 0.7849 0.7849
Toxoplasma gondii alpha-tubulin I, putative 0.0383 0.7849 0.7363
Leishmania major alpha tubulin 0.0383 0.7849 0.7363
Brugia malayi alpha-tubulin 0.0383 0.7849 0.7849
Leishmania major alpha tubulin 0.0383 0.7849 0.7363
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0152 0.2637 0.1095
Trichomonas vaginalis tubulin alpha chain, putative 0.0152 0.2637 0.1095
Loa Loa (eye worm) tubulin alpha-3 chain 0.0231 0.4433 0.4433
Trichomonas vaginalis conserved hypothetical protein 0.0116 0.1843 0.0134
Trypanosoma brucei alpha tubulin, putative 0.0152 0.2637 0.0974
Echinococcus multilocularis tubulin alpha 3 chain 0.0383 0.7849 0.7849
Plasmodium vivax tubulin epsilon chain, putative 0.0268 0.5259 0.4188
Echinococcus multilocularis tubulin alpha chain 0.0383 0.7849 0.7849
Trichomonas vaginalis tubulin beta chain, putative 0.0383 0.7849 0.7398
Loa Loa (eye worm) hypothetical protein 0.0104 0.1554 0.1554
Trichomonas vaginalis tubulin, putative 0.0152 0.2637 0.1095
Trichomonas vaginalis tubulin beta chain, putative 0.0383 0.7849 0.7398
Echinococcus multilocularis tubulin alpha chain 0.0383 0.7849 0.7849
Echinococcus granulosus tubulin subunit TubB 0.0383 0.7849 0.7849
Echinococcus granulosus tubulin alpha chain 0.0383 0.7849 0.7849
Plasmodium vivax tubulin alpha chain, putative 0.0383 0.7849 0.7363
Brugia malayi Tubulin alpha-2 chain 0.0383 0.7849 0.7849
Trichomonas vaginalis tubulin gamma chain, putative 0.0268 0.5259 0.4265
Trypanosoma cruzi tubulin gamma chain 0.0268 0.5259 0.4188
Echinococcus granulosus Tubulin alpha 1 chain 0.0383 0.7849 0.7849
Trichomonas vaginalis tubulin, putative 0.0152 0.2637 0.1095
Leishmania major alpha tubulin 0.0383 0.7849 0.7363
Trichomonas vaginalis tubulin, putative 0.0116 0.1843 0.0134
Leishmania major alpha tubulin 0.0383 0.7849 0.7363
Echinococcus multilocularis Tubulin alpha 1 chain 0.0383 0.7849 0.7849
Schistosoma mansoni tubulin subunit alpha 0.0383 0.7849 0.7849
Echinococcus granulosus Tubulin alpha 1 chain 0.0383 0.7849 0.7849
Trichomonas vaginalis tubulin beta-1 chain, putative 0.0116 0.1843 0.0134
Leishmania major alpha tubulin 0.0383 0.7849 0.7363
Loa Loa (eye worm) hypothetical protein 0.0383 0.7849 0.7849
Schistosoma mansoni tubulin subunit beta 0.0116 0.1843 0.1843
Echinococcus granulosus peroxisome assembly protein 26 0.0383 0.7849 0.7849
Trypanosoma brucei beta tubulin 0.0268 0.5259 0.4188
Schistosoma mansoni alpha tubulin 0.0383 0.7849 0.7849
Echinococcus granulosus tubulin alpha 1C chain 0.0383 0.7849 0.7849
Echinococcus granulosus tubulin alpha 3 chain 0.0383 0.7849 0.7849
Loa Loa (eye worm) tubulin alpha 2 0.0115 0.1811 0.1811
Giardia lamblia Alpha-tubulin 0.0383 0.7849 0.7363
Trichomonas vaginalis tubulin beta chain, putative 0.0383 0.7849 0.7398
Schistosoma mansoni tubulin subunit alpha 0.0383 0.7849 0.7849
Echinococcus granulosus tubulin epsilon chain 0.0268 0.5259 0.5259
Brugia malayi Tubulin beta chain 0.0116 0.1843 0.1843
Echinococcus multilocularis tubulin alpha 3 chain 0.0383 0.7849 0.7849
Echinococcus multilocularis tubulin gamma 1 chain 0.0268 0.5259 0.5259
Plasmodium vivax tubulin gamma chain, putative 0.0268 0.5259 0.4188
Trypanosoma brucei epsilon tubulin 0.0268 0.5259 0.4188
Echinococcus multilocularis tubulin alpha chain 0.0383 0.7849 0.7849
Brugia malayi Tubulin beta chain 0.0152 0.2637 0.2637
Echinococcus multilocularis hypothetical protein 0.0383 0.7849 0.7849
Mycobacterium leprae cell division protein FtsZ 0.0116 0.1843 0.5
Echinococcus granulosus tubulin gamma 1 chain 0.0268 0.5259 0.5259
Loa Loa (eye worm) hypothetical protein 0.0231 0.4433 0.4433
Echinococcus granulosus tubulin alpha chain 0.0383 0.7849 0.7849
Loa Loa (eye worm) tubulin alpha 2 0.0267 0.5227 0.5227
Onchocerca volvulus 0.0152 0.2637 0.5
Schistosoma mansoni tubulin subunit alpha 0.0383 0.7849 0.7849
Echinococcus multilocularis Tubulin alpha 1 chain 0.0383 0.7849 0.7849
Echinococcus granulosus tubulin alpha chain 0.0383 0.7849 0.7849
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0267 0.5227 0.4228
Schistosoma mansoni voltage-gated potassium channel 0.013 0.2156 0.2156
Brugia malayi Tubulin gamma chain 0.0268 0.5259 0.5259
Loa Loa (eye worm) alpha-tubulin 0.0383 0.7849 0.7849
Trypanosoma cruzi epsilon tubulin, putative 0.0268 0.5259 0.4188
Mycobacterium tuberculosis Cell division protein FtsZ 0.0116 0.1843 0.5
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0267 0.5227 0.5227
Echinococcus multilocularis peroxisome assembly protein 26 0.0383 0.7849 0.7849
Trypanosoma brucei epsilon tubulin 0.0268 0.5259 0.4188
Trypanosoma brucei alpha tubulin 0.0383 0.7849 0.7363
Trichomonas vaginalis tubulin epsilon chain, putative 0.0383 0.7849 0.7398
Schistosoma mansoni tubulin subunit epsilon 0.0268 0.5259 0.5259
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0119 0.1909 0.1909
Schistosoma mansoni voltage-gated potassium channel 0.013 0.2156 0.2156
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0119 0.1909 0.1909
Trypanosoma brucei alpha tubulin 0.0383 0.7849 0.7363
Brugia malayi tubulin alpha chain - mouse 0.0383 0.7849 0.7849
Brugia malayi tubulin alpha-2 chain 0.0383 0.7849 0.7849
Trypanosoma brucei epsilon tubulin 0.0268 0.5259 0.4188
Treponema pallidum cell division protein FtsZ 0.0116 0.1843 0.5
Loa Loa (eye worm) hypothetical protein 0.0267 0.5227 0.5227

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of pig alpha-amylase assessed as formation of p-nitrophenol ChEMBL. 21397496
Inhibition (binding) Inhibition of human alpha-amylase assessed as formation of p-nitrophenol ChEMBL. 21397496

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

Bibliographic References

1 literature reference was collected for this gene.

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