Detailed information for compound 1590372

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2664.14 | Formula: C129H223N3O53
  • H donors: 44 H acceptors: 43 LogP: -5.64 Rotable bonds: 82
    Rule of 5 violations (Lipinski): 4
  • SMILES: OCCCNC(=O)/C=C/NC(=O)[C@H]([C@@H](C[C@H](/C=C(/[C@H]([C@H](C[C@H]1O[C@H]([C@H]([C@@H]([C@H]([C@H]([C@@H](CCCCC[C@@H](C[C@H]2O[C@]3(O[C@]2(C)C[C@@H](C3)C)CCCCCCC[C@@H](C[C@H]2O[C@@](O)(C[C@@H]([C@H](/C=C/[C@H](CC[C@H]([C@H]([C@@H]3C[C@@H](O)[C@@H]([C@H](O3)C[C@H]([C@@H](C[C@H]3O[C@@H](C[C@@H](/C=C\C=C\C[C@H]([C@@H]([C@@H](C/C=C\C(=C)CC[C@@H]([C@H]([C@@H]([C@@H](C[C@H]4O[C@H](/C=C\[C@H](CC[C@@H]5C[C@H]6O[C@@H]([C@@H](O5)C6)CC[C@H]5O[C@@H](C[C@H]5O)CN)O)[C@H]([C@@H]([C@H]4O)O)O)C)O)O)O)O)O)O)O)[C@@H]([C@H]([C@@H]3O)O)O)O)O)O)O)O)O)C)O)[C@@H]([C@@H]([C@H]2O)O)O)O)C)O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)\C)O)C)O
  • InChi: 1S/C129H223N3O53/c1-63(29-36-82(143)108(157)103(152)69(7)49-93-111(160)117(166)110(159)91(179-93)38-34-71(135)32-35-75-52-76-54-92(176-75)90(177-76)40-39-89-85(146)53-77(62-130)178-89)23-20-28-79(140)105(154)78(139)26-18-13-16-25-72(136)50-94-112(161)118(167)113(162)97(180-94)56-84(145)83(144)55-95-107(156)87(148)58-96(181-95)106(155)81(142)37-33-70(134)31-30-66(4)88(149)61-129(175)125(173)123(172)115(164)99(183-129)51-73(137)24-15-10-9-11-19-42-128-60-65(3)59-127(8,185-128)100(184-128)46-64(2)22-14-12-17-27-80(141)109(158)116(165)120(169)122(171)124-121(170)119(168)114(163)98(182-124)57-86(147)102(151)67(5)47-74(138)48-68(6)104(153)126(174)132-44-41-101(150)131-43-21-45-133/h13,16,18,20,23,25,30-31,34,38,41,44,47,64-66,68-100,102-125,133-149,151-173,175H,1,9-12,14-15,17,19,21-22,24,26-29,32-33,35-37,39-40,42-43,45-46,48-62,130H2,2-8H3,(H,131,150)(H,132,174)/b18-13+,23-20-,25-16-,31-30+,38-34-,44-41+,67-47+/t64-,65-,66-,68+,69+,70+,71-,72+,73-,74-,75+,76+,77-,78+,79+,80+,81+,82-,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,117-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1
  • InChiKey: GZXBNJVQTZZERE-YUOBMYCZSA-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 beta chain, putative 0.0218 0.4869 0.4869
Leishmania major alpha tubulin 0.0218 0.4869 0.366
Echinococcus granulosus beta tubulin 0.0315 1 1
Leishmania major alpha tubulin 0.0218 0.4869 0.366
Trichomonas vaginalis tubulin gamma chain, putative 0.0315 1 1
Leishmania major alpha tubulin 0.0218 0.4869 0.366
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0148 0.1133 0.1133
Echinococcus multilocularis tubulin beta 1 chain 0.0315 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0218 0.4869 0.366
Schistosoma mansoni alpha tubulin 0.0218 0.4869 0.366
Trichomonas vaginalis tubulin epsilon chain, putative 0.0315 1 1
Echinococcus granulosus tubulin alpha chain 0.0218 0.4869 0.366
Trypanosoma brucei alpha tubulin 0.0218 0.4869 0.366
Brugia malayi Tubulin alpha-2 chain 0.0218 0.4869 0.366
Brugia malayi tubulin alpha chain - mouse 0.0218 0.4869 0.366
Loa Loa (eye worm) tubulin alpha 2 0.0148 0.1133 0.1133
Echinococcus multilocularis Tubulin beta 2C chain 0.0315 1 1
Giardia lamblia Alpha-tubulin 0.0218 0.4869 0.366
Leishmania major alpha tubulin 0.0218 0.4869 0.366
Plasmodium vivax tubulin beta chain, putative 0.0315 1 1
Loa Loa (eye worm) hypothetical protein 0.0218 0.4869 0.4869
Schistosoma mansoni tubulin subunit beta 0.0315 1 1
Trypanosoma brucei beta tubulin 0.0315 1 1
Leishmania major alpha tubulin 0.0218 0.4869 0.366
Echinococcus granulosus tubulin alpha 3 chain 0.0218 0.4869 0.366
Trichomonas vaginalis tubulin beta chain, putative 0.0218 0.4869 0.4869
Loa Loa (eye worm) beta-tubulin 0.0315 1 1
Leishmania major beta tubulin 0.0315 1 1
Echinococcus multilocularis tubulin subunit TubB 0.0218 0.4869 0.366
Echinococcus granulosus Tubulin alpha 1 chain 0.0218 0.4869 0.366
Plasmodium falciparum tubulin beta chain 0.0315 1 1
Loa Loa (eye worm) BEN-1 protein 0.0315 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0315 1 1
Leishmania major beta tubulin 0.0315 1 1
Trichomonas vaginalis tubulin, putative 0.0315 1 1
Plasmodium vivax tubulin alpha chain, putative 0.0218 0.4869 0.366
Echinococcus granulosus Tubulin beta 2C chain 0.0315 1 1
Loa Loa (eye worm) tubulin alpha-2 chain 0.0218 0.4869 0.4869
Leishmania major beta tubulin 0.0315 1 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0315 1 1
Echinococcus granulosus beta tubulin 0.0315 1 1
Brugia malayi Tubulin alpha chain 0.0218 0.4869 0.366
Trypanosoma cruzi beta tubulin, putative 0.0315 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0315 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0218 0.4869 0.4869
Trichomonas vaginalis tubulin beta chain, putative 0.0218 0.4869 0.4869
Loa Loa (eye worm) tubulin gamma chain 0.0162 0.1907 0.1907
Echinococcus granulosus Tubulin beta 2C chain 0.0315 1 1
Leishmania major alpha tubulin 0.0218 0.4869 0.366
Echinococcus granulosus tubulin alpha chain 0.0218 0.4869 0.366
Echinococcus granulosus Tubulin beta 2C chain 0.0315 1 1
Leishmania major beta tubulin 0.0315 1 1
Loa Loa (eye worm) tubulin beta-2A chain 0.0315 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0148 0.1133 0.1133
Leishmania major beta tubulin 0.0315 1 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0315 1 1
Echinococcus granulosus peroxisome assembly protein 26 0.0218 0.4869 0.366
Giardia lamblia Beta tubulin 0.0315 1 1
Trypanosoma brucei alpha tubulin 0.0218 0.4869 0.366
Plasmodium vivax tubulin alpha chain, putative 0.0218 0.4869 0.366
Loa Loa (eye worm) tubulin alpha 2 0.0148 0.1133 0.1133
Leishmania major beta tubulin 0.0315 1 1
Leishmania major beta tubulin 0.0315 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0218 0.4869 0.4869
Giardia lamblia Beta tubulin 0.0315 1 1
Loa Loa (eye worm) tubulin alpha chain 0.0218 0.4869 0.4869
Leishmania major beta tubulin 0.0315 1 1
Trypanosoma brucei beta tubulin 0.0315 1 1
Echinococcus multilocularis peroxisome assembly protein 26 0.0218 0.4869 0.366
Schistosoma mansoni tubulin subunit alpha 0.0218 0.4869 0.366
Leishmania major alpha tubulin 0.0218 0.4869 0.366
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0315 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0315 1 1
Plasmodium falciparum alpha tubulin 1 0.0218 0.4869 0.366
Trypanosoma cruzi alpha tubulin, putative 0.0218 0.4869 0.366
Echinococcus multilocularis tubulin subunit beta 0.0315 1 1
Echinococcus multilocularis tubulin alpha chain 0.0218 0.4869 0.366
Echinococcus granulosus tubulin alpha 1C chain 0.0218 0.4869 0.366
Leishmania major beta tubulin 0.0315 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0218 0.4869 0.4869
Echinococcus multilocularis tubulin alpha chain 0.0218 0.4869 0.366
Toxoplasma gondii beta tubulin 0.0315 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0218 0.4869 0.4869
Schistosoma mansoni tubulin subunit alpha 0.0218 0.4869 0.366
Leishmania major beta tubulin 0.0315 1 1
Entamoeba histolytica tubulin alpha-1 chain 0.0218 0.4869 0.366
Toxoplasma gondii alpha-tubulin I, putative 0.0218 0.4869 0.366
Echinococcus granulosus tubulin alpha 3 chain 0.0218 0.4869 0.366
Echinococcus granulosus Tubulin beta 2C chain 0.0315 1 1
Echinococcus granulosus tubulin alpha chain 0.0218 0.4869 0.366
Trypanosoma brucei beta tubulin 0.0315 1 1
Echinococcus multilocularis tubulin alpha chain 0.0218 0.4869 0.366
Echinococcus multilocularis tubulin alpha 3 chain 0.0218 0.4869 0.366
Leishmania major alpha tubulin 0.0218 0.4869 0.366
Toxoplasma gondii beta-1 tubulin, putative 0.0315 1 1
Brugia malayi alpha-tubulin 0.0218 0.4869 0.366
Leishmania major beta tubulin 0.0315 1 1
Giardia lamblia Alpha-tubulin 0.0218 0.4869 0.366
Trichomonas vaginalis tubulin beta chain, putative 0.0218 0.4869 0.4869
Schistosoma mansoni tubulin subunit beta 0.0315 1 1
Loa Loa (eye worm) alpha-tubulin 0.0218 0.4869 0.4869
Trichomonas vaginalis tubulin alpha chain, putative 0.0315 1 1
Toxoplasma gondii beta-tubulin, putative 0.0315 1 1
Entamoeba histolytica tubulin family protein 0.0315 1 1
Toxoplasma gondii alpha tubulin TUBA1 0.0218 0.4869 0.366
Leishmania major beta tubulin 0.0315 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0162 0.1907 0.1907
Echinococcus multilocularis tubulin alpha 1C chain 0.0218 0.4869 0.366
Echinococcus granulosus tubulin alpha chain 0.0218 0.4869 0.366
Trichomonas vaginalis tubulin beta chain, putative 0.0315 1 1
Echinococcus granulosus tubulin subunit beta 0.0315 1 1
Leishmania major alpha tubulin 0.0218 0.4869 0.366
Echinococcus multilocularis beta tubulin 0.0315 1 1
Giardia lamblia Beta tubulin 0.0315 1 1
Leishmania major alpha tubulin 0.0218 0.4869 0.366
Trypanosoma brucei beta tubulin 0.0315 1 1
Brugia malayi tubulin alpha-2 chain 0.0218 0.4869 0.366
Schistosoma mansoni tubulin subunit beta 0.0315 1 1
Trypanosoma brucei alpha tubulin 0.0218 0.4869 0.366
Entamoeba histolytica tubulin alpha chain, putative 0.0218 0.4869 0.366
Echinococcus multilocularis tubulin alpha chain 0.0218 0.4869 0.366
Loa Loa (eye worm) hypothetical protein 0.0148 0.1133 0.1133
Leishmania major beta tubulin 0.0315 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0315 1 1
Trypanosoma brucei alpha tubulin 0.0218 0.4869 0.366
Loa Loa (eye worm) alpha-tubulin 0.0218 0.4869 0.4869
Echinococcus multilocularis tubulin alpha chain 0.0218 0.4869 0.366
Leishmania major alpha tubulin 0.0218 0.4869 0.366
Schistosoma mansoni tubulin subunit beta 0.0315 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0218 0.4869 0.4869
Loa Loa (eye worm) tubulin alpha chain 0.0218 0.4869 0.4869
Plasmodium falciparum alpha tubulin 2 0.0218 0.4869 0.366
Echinococcus granulosus tubulin subunit TubB 0.0218 0.4869 0.366
Echinococcus granulosus Tubulin alpha 1 chain 0.0218 0.4869 0.366
Schistosoma mansoni alpha tubulin 0.0218 0.4869 0.366
Leishmania major beta tubulin 0.0315 1 1
Echinococcus multilocularis tubulin alpha 3 chain 0.0218 0.4869 0.366
Schistosoma mansoni tubulin subunit beta 0.0315 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0162 0.1907 0.1907
Entamoeba histolytica tubulin family protein 0.0315 1 1
Schistosoma mansoni tubulin subunit beta 0.0315 1 1
Brugia malayi beta-tubulin, identical 0.0315 1 1
Echinococcus multilocularis tubulin alpha 1C chain 0.0218 0.4869 0.366
Leishmania major alpha tubulin 0.0218 0.4869 0.366
Leishmania major beta tubulin 0.0315 1 1
Echinococcus multilocularis beta tubulin 0.0315 1 1
Brugia malayi Tubulin alpha-2 chain 0.0218 0.4869 0.366
Trichomonas vaginalis tubulin alpha chain, putative 0.0162 0.1907 0.1907
Leishmania major beta tubulin 0.0315 1 1
Loa Loa (eye worm) BEN-1 protein 0.0315 1 1
Echinococcus granulosus tubulin beta 4A class IVa 0.0315 1 1
Leishmania major beta tubulin 0.0315 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0218 0.4869 0.366
Echinococcus granulosus alpha tubulin 0.0218 0.4869 0.366
Loa Loa (eye worm) tubulin beta chain 0.0315 1 1
Echinococcus granulosus tubulin alpha chain 0.0218 0.4869 0.366
Echinococcus granulosus tubulin beta 1 chain 0.0315 1 1
Schistosoma mansoni alpha tubulin 0.0218 0.4869 0.366
Echinococcus granulosus tubulin alpha 1C chain 0.0218 0.4869 0.366
Echinococcus multilocularis hypothetical protein 0.0218 0.4869 0.366
Echinococcus multilocularis Tubulin beta 2C chain 0.0315 1 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0218 0.4869 0.366
Schistosoma mansoni tubulin subunit alpha 0.0218 0.4869 0.366
Echinococcus multilocularis Tubulin alpha 1 chain 0.0218 0.4869 0.366
Echinococcus multilocularis Tubulin beta 2C chain 0.0315 1 1
Leishmania major beta tubulin 0.0315 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 32 % In vivo cytotoxicity against mouse P388 cells assessed as life extension at 0.1 ug/kg ChEMBL. No reference
LD100 (ADMET) = 1.3 ug/kg Toxicity in mouse ChEMBL. No reference
LD50 (ADMET) = 0.033 ug/kg Toxicity in mouse ChEMBL. No reference
LD50 (ADMET) = 0.45 ug/kg Toxicity in iv dosed mouse ChEMBL. 6126528

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

No literature references available for this target.

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