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
Schistosoma mansoni tubulin subunit beta 0.0115 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0051 0.2408 0.2408
Toxoplasma gondii beta-1 tubulin, putative 0.0115 1 1
Loa Loa (eye worm) tubulin alpha chain 0.0059 0.3369 0.3369
Trichomonas vaginalis tubulin beta chain, putative 0.0059 0.3369 0.3369
Schistosoma mansoni alpha tubulin 0.0059 0.3369 0.1266
Leishmania major beta tubulin 0.0115 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0059 0.3369 0.3369
Brugia malayi tubulin alpha chain - mouse 0.0059 0.3369 0.1266
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0037 0.0784 0.0784
Echinococcus granulosus beta tubulin 0.0115 1 1
Echinococcus granulosus tubulin alpha 3 chain 0.0059 0.3369 0.1266
Leishmania major beta tubulin 0.0115 1 1
Plasmodium falciparum tubulin beta chain 0.0115 1 1
Schistosoma mansoni tubulin subunit alpha 0.0059 0.3369 0.1266
Giardia lamblia Alpha-tubulin 0.0059 0.3369 0.1266
Leishmania major 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
Trypanosoma brucei alpha tubulin 0.0059 0.3369 0.1266
Echinococcus multilocularis tubulin alpha chain 0.0059 0.3369 0.1266
Toxoplasma gondii alpha-tubulin I, putative 0.0059 0.3369 0.1266
Brugia malayi Tubulin alpha-2 chain 0.0059 0.3369 0.1266
Schistosoma mansoni tubulin subunit alpha 0.0059 0.3369 0.1266
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Leishmania major beta tubulin 0.0115 1 1
Trypanosoma brucei alpha tubulin 0.0059 0.3369 0.1266
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0115 1 1
Trypanosoma brucei beta tubulin 0.0115 1 1
Loa Loa (eye worm) tubulin alpha-2 chain 0.0059 0.3369 0.3369
Echinococcus granulosus tubulin beta 1 chain 0.0115 1 1
Trypanosoma brucei alpha tubulin 0.0059 0.3369 0.1266
Echinococcus granulosus beta tubulin 0.0115 1 1
Brugia malayi beta-tubulin, identical 0.0115 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0115 1 1
Echinococcus granulosus peroxisome assembly protein 26 0.0059 0.3369 0.1266
Trichomonas vaginalis tubulin alpha chain, putative 0.0051 0.2408 0.2408
Echinococcus multilocularis tubulin subunit beta 0.0115 1 1
Schistosoma mansoni tubulin subunit beta 0.0115 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0115 1 1
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Giardia lamblia 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
Echinococcus granulosus tubulin alpha chain 0.0059 0.3369 0.1266
Giardia lamblia Beta tubulin 0.0115 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0115 1 1
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Giardia lamblia Beta tubulin 0.0115 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0115 1 1
Echinococcus multilocularis peroxisome assembly protein 26 0.0059 0.3369 0.1266
Trichomonas vaginalis tubulin beta chain, putative 0.0059 0.3369 0.3369
Loa Loa (eye worm) tubulin beta-1 chain 0.0115 1 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.3369 0.3369
Entamoeba histolytica tubulin family protein 0.0115 1 1
Plasmodium falciparum alpha tubulin 1 0.0059 0.3369 0.1266
Echinococcus granulosus tubulin alpha 1C chain 0.0059 0.3369 0.1266
Loa Loa (eye worm) beta-tubulin 0.0115 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0115 1 1
Loa Loa (eye worm) tubulin alpha 2 0.0037 0.0784 0.0784
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Trichomonas vaginalis tubulin gamma chain, putative 0.0051 0.2408 0.2408
Trichomonas vaginalis tubulin alpha chain, putative 0.0115 1 1
Echinococcus granulosus tubulin subunit beta 0.0115 1 1
Schistosoma mansoni tubulin subunit beta 0.0115 1 1
Echinococcus granulosus alpha tubulin 0.0059 0.3369 0.1266
Loa Loa (eye worm) hypothetical protein 0.0037 0.0784 0.0784
Loa Loa (eye worm) tubulin beta-4 chain 0.0115 1 1
Leishmania major beta tubulin 0.0115 1 1
Echinococcus multilocularis tubulin subunit TubB 0.0059 0.3369 0.1266
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0059 0.3369 0.3369
Trichomonas vaginalis tubulin beta chain, putative 0.0059 0.3369 0.3369
Giardia lamblia Beta tubulin 0.0115 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0059 0.3369 0.1266
Leishmania major beta tubulin 0.0115 1 1
Echinococcus granulosus tubulin alpha chain 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 multilocularis Tubulin alpha 1 chain 0.0059 0.3369 0.1266
Toxoplasma gondii beta-tubulin, putative 0.0115 1 1
Loa Loa (eye worm) tubulin gamma chain 0.0051 0.2408 0.2408
Echinococcus multilocularis beta tubulin 0.0115 1 1
Echinococcus multilocularis tubulin alpha chain 0.0059 0.3369 0.1266
Schistosoma mansoni tubulin subunit alpha 0.0059 0.3369 0.1266
Loa Loa (eye worm) alpha-tubulin 0.0059 0.3369 0.3369
Trichomonas vaginalis tubulin beta chain, putative 0.0059 0.3369 0.3369
Echinococcus granulosus Tubulin alpha 1 chain 0.0059 0.3369 0.1266
Trypanosoma brucei beta tubulin 0.0115 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0037 0.0784 0.0784
Echinococcus granulosus tubulin alpha 3 chain 0.0059 0.3369 0.1266
Brugia malayi Tubulin alpha chain 0.0059 0.3369 0.1266
Echinococcus multilocularis Tubulin beta 2C chain 0.0115 1 1
Echinococcus granulosus tubulin subunit TubB 0.0059 0.3369 0.1266
Trypanosoma cruzi alpha tubulin, putative 0.0059 0.3369 0.1266
Leishmania major beta tubulin 0.0115 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0115 1 1
Plasmodium vivax tubulin beta chain, putative 0.0115 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0059 0.3369 0.3369
Leishmania major beta tubulin 0.0115 1 1
Leishmania major beta tubulin 0.0115 1 1
Leishmania major beta tubulin 0.0115 1 1
Echinococcus multilocularis tubulin alpha 3 chain 0.0059 0.3369 0.1266
Echinococcus multilocularis hypothetical protein 0.0059 0.3369 0.1266
Echinococcus granulosus tubulin beta 4A class IVa 0.0115 1 1
Schistosoma mansoni alpha tubulin 0.0059 0.3369 0.1266
Schistosoma mansoni tubulin subunit beta 0.0115 1 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0059 0.3369 0.1266
Trypanosoma brucei alpha tubulin 0.0059 0.3369 0.1266
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Echinococcus multilocularis tubulin alpha chain 0.0059 0.3369 0.1266
Schistosoma mansoni tubulin subunit beta 0.0115 1 1
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Echinococcus multilocularis tubulin alpha 1C chain 0.0059 0.3369 0.1266
Leishmania major beta tubulin 0.0115 1 1
Toxoplasma gondii alpha tubulin TUBA1 0.0059 0.3369 0.1266
Brugia malayi Tubulin alpha-2 chain 0.0059 0.3369 0.1266
Schistosoma mansoni alpha tubulin 0.0059 0.3369 0.1266
Loa Loa (eye worm) tubulin beta-2A chain 0.0115 1 1
Leishmania major beta tubulin 0.0115 1 1
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Trichomonas vaginalis tubulin beta chain, putative 0.0059 0.3369 0.3369
Trypanosoma cruzi beta tubulin, putative 0.0115 1 1
Loa Loa (eye worm) alpha-tubulin 0.0059 0.3369 0.3369
Echinococcus multilocularis Tubulin alpha 1 chain 0.0059 0.3369 0.1266
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Echinococcus multilocularis tubulin beta 1 chain 0.0115 1 1
Leishmania major beta tubulin 0.0115 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0115 1 1
Toxoplasma gondii beta tubulin 0.0115 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0115 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0115 1 1
Loa Loa (eye worm) tubulin beta chain 0.0115 1 1
Loa Loa (eye worm) BEN-1 protein 0.0115 1 1
Echinococcus granulosus tubulin alpha 1C chain 0.0059 0.3369 0.1266
Echinococcus multilocularis tubulin alpha 1C chain 0.0059 0.3369 0.1266
Echinococcus multilocularis beta tubulin 0.0115 1 1
Leishmania major beta tubulin 0.0115 1 1
Echinococcus multilocularis Tubulin beta 2C chain 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
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 alpha 1 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 family protein 0.0115 1 1
Leishmania major beta tubulin 0.0115 1 1
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 alpha tubulin 0.0059 0.3369 0.1266
Entamoeba histolytica tubulin alpha-1 chain 0.0059 0.3369 0.1266
Echinococcus multilocularis tubulin alpha 3 chain 0.0059 0.3369 0.1266
Leishmania major alpha tubulin 0.0059 0.3369 0.1266
Entamoeba histolytica tubulin alpha chain, putative 0.0059 0.3369 0.1266
Leishmania major beta tubulin 0.0115 1 1
Loa Loa (eye worm) tubulin alpha chain 0.0059 0.3369 0.3369
Trichomonas vaginalis tubulin, putative 0.0115 1 1
Plasmodium falciparum alpha tubulin 2 0.0059 0.3369 0.1266
Loa Loa (eye worm) tubulin alpha 2 0.0037 0.0784 0.0784
Brugia malayi alpha-tubulin 0.0059 0.3369 0.1266
Plasmodium vivax tubulin alpha chain, putative 0.0059 0.3369 0.1266
Trichomonas vaginalis tubulin gamma chain, putative 0.0115 1 1
Loa Loa (eye worm) BEN-1 protein 0.0115 1 1

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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