Detailed information for compound 420316

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1138.26 | Formula: C60H75N5O17
  • H donors: 8 H acceptors: 12 LogP: 2.52 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C(CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)CNCc3ccccc3)C3[C@@]4(COC4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)OC(=O)C)O)c1ccccc1)OCc1ccccc1
  • InChi: 1S/C60H75N5O17/c1-33(2)46(54(74)65-25-17-24-39(65)53(73)62-30-43(68)78-31-37-20-13-9-14-21-37)63-56(76)64-47(38-22-15-10-16-23-38)49(71)55(75)80-40-27-60(77)52(81-44(69)29-61-28-36-18-11-8-12-19-36)50-58(7,51(72)48(70)45(34(40)3)57(60,5)6)41(67)26-42-59(50,32-79-42)82-35(4)66/h8-16,18-23,33,39-42,46-50,52,61,67,70-71,77H,17,24-32H2,1-7H3,(H,62,73)(H2,63,64,76)/t39-,40-,41-,42?,46-,47-,48+,49+,50?,52-,58+,59-,60+/m0/s1
  • InChiKey: GXGACVHADOMZQC-HCYPHKLSSA-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
Trichomonas vaginalis tubulin gamma chain, putative 0.0115 1 1
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Plasmodium vivax tubulin alpha chain, putative 0.0059 0.3369 0.1266
Echinococcus multilocularis Tubulin beta 2C chain 0.0115 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0059 0.3369 0.3369
Echinococcus granulosus tubulin alpha chain 0.0059 0.3369 0.1266
Schistosoma mansoni tubulin subunit beta 0.0115 1 1
Brugia malayi tubulin alpha chain - mouse 0.0059 0.3369 0.1266
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0115 1 1
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Echinococcus granulosus tubulin alpha chain 0.0059 0.3369 0.1266
Toxoplasma gondii beta-1 tubulin, putative 0.0115 1 1
Echinococcus granulosus tubulin alpha chain 0.0059 0.3369 0.1266
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Loa Loa (eye worm) tubulin beta-4 chain 0.0115 1 1
Schistosoma mansoni tubulin subunit beta 0.0115 1 1
Loa Loa (eye worm) alpha-tubulin 0.0059 0.3369 0.3369
Plasmodium falciparum tubulin beta chain 0.0115 1 1
Loa Loa (eye worm) BEN-1 protein 0.0115 1 1
Trypanosoma brucei alpha tubulin 0.0059 0.3369 0.1266
Schistosoma mansoni alpha tubulin 0.0059 0.3369 0.1266
Echinococcus multilocularis Tubulin beta 2C chain 0.0115 1 1
Brugia malayi Tubulin alpha-2 chain 0.0059 0.3369 0.1266
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0059 0.3369 0.3369
Echinococcus granulosus tubulin subunit TubB 0.0059 0.3369 0.1266
Schistosoma mansoni alpha tubulin 0.0059 0.3369 0.1266
Schistosoma mansoni tubulin subunit alpha 0.0059 0.3369 0.1266
Schistosoma mansoni tubulin subunit alpha 0.0059 0.3369 0.1266
Leishmania major beta tubulin 0.0115 1 1
Leishmania major beta tubulin 0.0115 1 1
Leishmania major beta tubulin 0.0115 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0059 0.3369 0.3369
Trichomonas vaginalis tubulin beta chain, putative 0.0115 1 1
Echinococcus granulosus tubulin subunit beta 0.0115 1 1
Echinococcus multilocularis beta tubulin 0.0115 1 1
Brugia malayi Tubulin alpha chain 0.0059 0.3369 0.1266
Trichomonas vaginalis tubulin alpha chain, putative 0.0051 0.2408 0.2408
Loa Loa (eye worm) tubulin beta-1 chain 0.0115 1 1
Schistosoma mansoni tubulin subunit beta 0.0115 1 1
Echinococcus granulosus tubulin beta 1 chain 0.0115 1 1
Plasmodium falciparum alpha tubulin 2 0.0059 0.3369 0.1266
Trichomonas vaginalis tubulin beta chain, putative 0.0059 0.3369 0.3369
Leishmania major beta tubulin 0.0115 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0059 0.3369 0.3369
Leishmania major beta tubulin 0.0115 1 1
Toxoplasma gondii alpha-tubulin I, putative 0.0059 0.3369 0.1266
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Brugia malayi alpha-tubulin 0.0059 0.3369 0.1266
Giardia lamblia Alpha-tubulin 0.0059 0.3369 0.1266
Toxoplasma gondii alpha tubulin TUBA1 0.0059 0.3369 0.1266
Echinococcus multilocularis beta tubulin 0.0115 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0115 1 1
Plasmodium vivax tubulin beta chain, putative 0.0115 1 1
Loa Loa (eye worm) tubulin alpha 2 0.0037 0.0784 0.0784
Trypanosoma brucei beta tubulin 0.0115 1 1
Echinococcus multilocularis tubulin alpha chain 0.0059 0.3369 0.1266
Echinococcus multilocularis tubulin alpha chain 0.0059 0.3369 0.1266
Plasmodium vivax tubulin alpha chain, putative 0.0059 0.3369 0.1266
Echinococcus granulosus Tubulin beta 2C chain 0.0115 1 1
Leishmania major beta tubulin 0.0115 1 1
Leishmania major beta tubulin 0.0115 1 1
Echinococcus granulosus tubulin alpha 1C chain 0.0059 0.3369 0.1266
Giardia lamblia Beta tubulin 0.0115 1 1
Echinococcus granulosus beta tubulin 0.0115 1 1
Loa Loa (eye worm) tubulin gamma chain 0.0051 0.2408 0.2408
Giardia lamblia Beta tubulin 0.0115 1 1
Echinococcus multilocularis tubulin subunit beta 0.0115 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0059 0.3369 0.3369
Echinococcus multilocularis tubulin subunit TubB 0.0059 0.3369 0.1266
Trichomonas vaginalis tubulin gamma chain, putative 0.0051 0.2408 0.2408
Toxoplasma gondii beta tubulin 0.0115 1 1
Echinococcus granulosus tubulin alpha chain 0.0059 0.3369 0.1266
Trypanosoma brucei beta tubulin 0.0115 1 1
Leishmania major beta tubulin 0.0115 1 1
Entamoeba histolytica tubulin alpha-1 chain 0.0059 0.3369 0.1266
Trypanosoma cruzi beta tubulin, putative 0.0115 1 1
Echinococcus granulosus beta tubulin 0.0115 1 1
Echinococcus multilocularis tubulin alpha 1C chain 0.0059 0.3369 0.1266
Trypanosoma brucei alpha tubulin 0.0059 0.3369 0.1266
Schistosoma mansoni alpha tubulin 0.0059 0.3369 0.1266
Echinococcus multilocularis tubulin alpha 3 chain 0.0059 0.3369 0.1266
Echinococcus granulosus peroxisome assembly protein 26 0.0059 0.3369 0.1266
Trichomonas vaginalis tubulin gamma chain, putative 0.0051 0.2408 0.2408
Echinococcus multilocularis Tubulin beta 2C chain 0.0115 1 1
Trypanosoma brucei alpha tubulin 0.0059 0.3369 0.1266
Echinococcus granulosus Tubulin alpha 1 chain 0.0059 0.3369 0.1266
Loa Loa (eye worm) tubulin alpha chain 0.0059 0.3369 0.3369
Loa Loa (eye worm) tubulin alpha chain 0.0059 0.3369 0.3369
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Echinococcus granulosus tubulin alpha 3 chain 0.0059 0.3369 0.1266
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0037 0.0784 0.0784
Schistosoma mansoni tubulin subunit alpha 0.0059 0.3369 0.1266
Trichomonas vaginalis tubulin beta chain, putative 0.0059 0.3369 0.3369
Leishmania major beta tubulin 0.0115 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0059 0.3369 0.1266
Trichomonas vaginalis tubulin, putative 0.0115 1 1
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Brugia malayi Tubulin alpha-2 chain 0.0059 0.3369 0.1266
Echinococcus multilocularis Tubulin beta 2C chain 0.0115 1 1
Echinococcus multilocularis tubulin alpha 1C chain 0.0059 0.3369 0.1266
Loa Loa (eye worm) hypothetical protein 0.0059 0.3369 0.3369
Echinococcus multilocularis tubulin alpha chain 0.0059 0.3369 0.1266
Echinococcus granulosus Tubulin alpha 1 chain 0.0059 0.3369 0.1266
Leishmania major beta tubulin 0.0115 1 1
Trypanosoma brucei beta tubulin 0.0115 1 1
Leishmania major beta tubulin 0.0115 1 1
Echinococcus multilocularis tubulin beta 1 chain 0.0115 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0059 0.3369 0.1266
Echinococcus multilocularis tubulin alpha 3 chain 0.0059 0.3369 0.1266
Echinococcus multilocularis tubulin alpha chain 0.0059 0.3369 0.1266
Leishmania major beta tubulin 0.0115 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0115 1 1
Echinococcus multilocularis hypothetical protein 0.0059 0.3369 0.1266
Loa Loa (eye worm) tubulin alpha-2 chain 0.0059 0.3369 0.3369
Echinococcus granulosus Tubulin beta 2C chain 0.0115 1 1
Loa Loa (eye worm) tubulin beta-2A chain 0.0115 1 1
Entamoeba histolytica tubulin family protein 0.0115 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0115 1 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0059 0.3369 0.1266
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Trypanosoma cruzi alpha tubulin, putative 0.0059 0.3369 0.1266
Echinococcus granulosus Tubulin beta 2C chain 0.0115 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0059 0.3369 0.1266
Leishmania major beta tubulin 0.0115 1 1
Giardia lamblia Alpha-tubulin 0.0059 0.3369 0.1266
Loa Loa (eye worm) tubulin alpha 2 0.0037 0.0784 0.0784
Giardia lamblia Beta tubulin 0.0115 1 1
Loa Loa (eye worm) beta-tubulin 0.0115 1 1
Leishmania major beta tubulin 0.0115 1 1
Echinococcus granulosus tubulin alpha 1C chain 0.0059 0.3369 0.1266
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Loa Loa (eye worm) tubulin beta chain 0.0115 1 1
Loa Loa (eye worm) alpha-tubulin 0.0059 0.3369 0.3369
Plasmodium falciparum alpha tubulin 1 0.0059 0.3369 0.1266
Echinococcus granulosus alpha tubulin 0.0059 0.3369 0.1266
Schistosoma mansoni tubulin subunit beta 0.0115 1 1
Echinococcus granulosus tubulin alpha chain 0.0059 0.3369 0.1266
Brugia malayi tubulin alpha-2 chain 0.0059 0.3369 0.1266
Echinococcus granulosus tubulin beta 4A class IVa 0.0115 1 1
Brugia malayi beta-tubulin, identical 0.0115 1 1
Leishmania major beta tubulin 0.0115 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0115 1 1
Entamoeba histolytica tubulin family protein 0.0115 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0059 0.3369 0.3369
Trypanosoma brucei beta tubulin 0.0115 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0115 1 1
Schistosoma mansoni tubulin subunit beta 0.0115 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0115 1 1
Leishmania major beta tubulin 0.0115 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0784 0.0784
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Leishmania major beta tubulin 0.0115 1 1
Echinococcus multilocularis tubulin alpha chain 0.0059 0.3369 0.1266
Entamoeba histolytica tubulin alpha chain, putative 0.0059 0.3369 0.1266
Trichomonas vaginalis tubulin beta chain, putative 0.0059 0.3369 0.3369
Leishmania major beta tubulin 0.0115 1 1
Loa Loa (eye worm) BEN-1 protein 0.0115 1 1
Echinococcus granulosus tubulin alpha 3 chain 0.0059 0.3369 0.1266
Toxoplasma gondii beta-tubulin, putative 0.0115 1 1
Echinococcus multilocularis peroxisome assembly protein 26 0.0059 0.3369 0.1266
Schistosoma mansoni tubulin subunit beta 0.0115 1 1
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0037 0.0784 0.0784
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Trypanosoma brucei alpha tubulin 0.0059 0.3369 0.1266

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Cytotoxicity against human KB cells after 72 hrs ChEMBL. 17064914

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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