Detailed information for compound 404954

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1125.07 | Formula: C50H70BrN13O12
  • H donors: 13 H acceptors: 13 LogP: -0.97 Rotable bonds: 36
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)Br)Cc1nc[nH]c1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CCCN=C(N)N)Cc1ccc(cc1)O)C
  • InChi: 1S/C50H70BrN13O12/c1-5-27(4)41(47(73)60-36(22-31-24-55-25-57-31)48(74)64-19-7-9-38(64)45(71)61-37(49(75)76)21-28-10-14-30(51)15-11-28)63-44(70)35(20-29-12-16-32(65)17-13-29)59-46(72)40(26(2)3)62-43(69)34(8-6-18-56-50(53)54)58-42(68)33(52)23-39(66)67/h10-17,24-27,33-38,40-41,65H,5-9,18-23,52H2,1-4H3,(H,55,57)(H,58,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,70)(H,66,67)(H,75,76)(H4,53,54,56)/t27-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1
  • InChiKey: RAUPOBMULCPXHW-OXYJNMIASA-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
Entamoeba histolytica tubulin alpha-1 chain 0.0057 1 0.5
Giardia lamblia Beta tubulin 0.0057 1 0.5
Echinococcus multilocularis Tubulin alpha 1 chain 0.0057 1 0.5
Echinococcus granulosus Tubulin alpha 1 chain 0.0057 1 0.5
Brugia malayi Tubulin alpha-2 chain 0.0057 1 1
Echinococcus multilocularis hypothetical protein 0.0057 1 0.5
Leishmania major beta tubulin 0.0057 1 0.5
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0057 1 0.5
Brugia malayi tubulin alpha chain - mouse 0.0057 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0057 1 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0057 1 1
Schistosoma mansoni tubulin subunit alpha 0.0057 1 0.5
Trypanosoma brucei beta tubulin 0.0057 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0057 1 0.5
Loa Loa (eye worm) beta-tubulin 0.0057 1 1
Leishmania major beta tubulin 0.0057 1 0.5
Giardia lamblia Gamma tubulin 0.0057 1 0.5
Echinococcus multilocularis tubulin alpha chain 0.0057 1 0.5
Echinococcus granulosus tubulin alpha 3 chain 0.0057 1 0.5
Schistosoma mansoni tubulin subunit epsilon 0.0057 1 0.5
Schistosoma mansoni tubulin subunit alpha 0.0057 1 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0057 1 0.5
Leishmania major alpha tubulin 0.0057 1 0.5
Echinococcus multilocularis Tubulin alpha 1 chain 0.0057 1 0.5
Trypanosoma brucei tubulin gamma chain 0.0057 1 1
Echinococcus granulosus tubulin subunit TubB 0.0057 1 0.5
Brugia malayi Tubulin alpha chain 0.0057 1 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0057 1 0.5
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0057 1 0.5
Leishmania major alpha tubulin 0.0057 1 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0057 1 0.5
Entamoeba histolytica tubulin gamma chain 0.0057 1 0.5
Plasmodium vivax tubulin alpha chain, putative 0.0057 1 0.5
Trypanosoma cruzi tubulin gamma chain 0.0057 1 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0057 1 1
Brugia malayi Tubulin alpha-2 chain 0.0057 1 1
Toxoplasma gondii beta-tubulin, putative 0.0057 1 0.5
Echinococcus granulosus tubulin alpha 3 chain 0.0057 1 0.5
Echinococcus granulosus tubulin beta 4A class IVa 0.0057 1 0.5
Trypanosoma brucei alpha tubulin 0.0057 1 1
Trypanosoma cruzi epsilon tubulin, putative 0.0057 1 0.5
Loa Loa (eye worm) BEN-1 protein 0.0057 1 1
Leishmania major beta tubulin 0.0057 1 0.5
Trypanosoma brucei epsilon tubulin 0.0057 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0057 1 1
Schistosoma mansoni alpha tubulin 0.0057 1 0.5
Schistosoma mansoni tubulin subunit gamma 0.0057 1 0.5
Giardia lamblia Alpha-tubulin 0.0057 1 0.5
Loa Loa (eye worm) tubulin beta chain 0.0057 1 1
Echinococcus multilocularis tubulin gamma 1 chain 0.0057 1 0.5
Leishmania major alpha tubulin 0.0057 1 0.5
Loa Loa (eye worm) tubulin beta-2A chain 0.0057 1 1
Echinococcus multilocularis tubulin alpha 1C chain 0.0057 1 0.5
Entamoeba histolytica tubulin family protein 0.0057 1 0.5
Plasmodium falciparum tubulin gamma chain 0.0057 1 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0057 1 1
Leishmania major alpha tubulin 0.0057 1 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0057 1 1
Echinococcus multilocularis beta tubulin 0.0057 1 0.5
Leishmania major beta tubulin 0.0057 1 0.5
Leishmania major alpha tubulin 0.0057 1 0.5
Brugia malayi Tubulin beta-1 chain 0.0057 1 1
Leishmania major beta tubulin 0.0057 1 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0057 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0057 1 1
Echinococcus multilocularis peroxisome assembly protein 26 0.0057 1 0.5
Loa Loa (eye worm) tubulin beta-1 chain 0.0057 1 1
Echinococcus granulosus peroxisome assembly protein 26 0.0057 1 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0057 1 0.5
Plasmodium falciparum tubulin beta chain 0.0057 1 0.5
Echinococcus multilocularis tubulin alpha 1C chain 0.0057 1 0.5
Plasmodium falciparum alpha tubulin 2 0.0057 1 0.5
Giardia lamblia Alpha-tubulin 0.0057 1 0.5
Entamoeba histolytica tubulin family protein 0.0057 1 0.5
Echinococcus granulosus beta tubulin 0.0057 1 0.5
Schistosoma mansoni tubulin subunit beta 0.0057 1 0.5
Trichomonas vaginalis tubulin, putative 0.0057 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0057 1 1
Trypanosoma brucei alpha tubulin 0.0057 1 1
Echinococcus granulosus tubulin alpha 1C chain 0.0057 1 0.5
Brugia malayi beta-tubulin, identical 0.0057 1 1
Leishmania major beta tubulin 0.0057 1 0.5
Leishmania major alpha tubulin 0.0057 1 0.5
Echinococcus multilocularis tubulin alpha chain 0.0057 1 0.5
Echinococcus multilocularis tubulin alpha 3 chain 0.0057 1 0.5
Brugia malayi Tubulin gamma chain 0.0057 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0057 1 1
Leishmania major alpha tubulin 0.0057 1 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0057 1 0.5
Loa Loa (eye worm) alpha-tubulin 0.0057 1 1
Brugia malayi alpha-tubulin 0.0057 1 1
Leishmania major beta tubulin 0.0057 1 0.5
Echinococcus multilocularis tubulin alpha chain 0.0057 1 0.5
Plasmodium vivax tubulin gamma chain, putative 0.0057 1 0.5
Schistosoma mansoni tubulin subunit alpha 0.0057 1 0.5
Echinococcus granulosus beta tubulin 0.0057 1 0.5
Echinococcus granulosus tubulin alpha chain 0.0057 1 0.5
Leishmania major alpha tubulin 0.0057 1 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0057 1 1
Toxoplasma gondii beta-1 tubulin, putative 0.0057 1 0.5
Trypanosoma brucei alpha tubulin 0.0057 1 1
Schistosoma mansoni tubulin subunit beta 0.0057 1 0.5
Plasmodium vivax tubulin alpha chain, putative 0.0057 1 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0057 1 1
Leishmania major beta tubulin 0.0057 1 0.5
Giardia lamblia Beta tubulin 0.0057 1 0.5
Echinococcus multilocularis tubulin alpha chain 0.0057 1 0.5
Leishmania major alpha tubulin 0.0057 1 0.5
Leishmania major beta tubulin 0.0057 1 0.5
Trypanosoma cruzi alpha tubulin, putative 0.0057 1 0.5
Echinococcus granulosus tubulin alpha chain 0.0057 1 0.5
Echinococcus multilocularis tubulin beta 1 chain 0.0057 1 0.5
Plasmodium falciparum tubulin epsilon chain, putative 0.0057 1 0.5
Leishmania major beta tubulin 0.0057 1 0.5
Leishmania major alpha tubulin 0.0057 1 0.5
Schistosoma mansoni tubulin subunit beta 0.0057 1 0.5
Leishmania major beta tubulin 0.0057 1 0.5
Leishmania major beta tubulin 0.0057 1 0.5
Loa Loa (eye worm) BEN-1 protein 0.0057 1 1
Leishmania major beta tubulin 0.0057 1 0.5
Echinococcus granulosus tubulin alpha 0.0057 1 0.5
Echinococcus multilocularis tubulin subunit beta 0.0057 1 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0057 1 0.5
Loa Loa (eye worm) alpha-tubulin 0.0057 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0057 1 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0057 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0057 1 1
Toxoplasma gondii beta tubulin 0.0057 1 0.5
Echinococcus granulosus tubulin beta 1 chain 0.0057 1 0.5
Loa Loa (eye worm) tubulin alpha chain 0.0057 1 1
Giardia lamblia Beta tubulin 0.0057 1 0.5
Loa Loa (eye worm) tubulin alpha chain 0.0057 1 1
Echinococcus multilocularis tubulin epsilon chain 0.0057 1 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0057 1 0.5
Schistosoma mansoni tubulin subunit beta 0.0057 1 0.5
Plasmodium falciparum alpha tubulin 1 0.0057 1 0.5
Trichomonas vaginalis tubulin gamma chain, putative 0.0057 1 1
Trypanosoma brucei beta tubulin 0.0057 1 1
Leishmania major alpha tubulin 0.0057 1 0.5
Toxoplasma gondii alpha-tubulin I, putative 0.0057 1 0.5
Plasmodium vivax tubulin epsilon chain, putative 0.0057 1 0.5
Toxoplasma gondii alpha tubulin TUBA1 0.0057 1 0.5
Echinococcus granulosus alpha tubulin 0.0057 1 0.5
Trypanosoma brucei epsilon tubulin 0.0057 1 1
Echinococcus multilocularis beta tubulin 0.0057 1 0.5
Echinococcus granulosus tubulin gamma 1 chain 0.0057 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 1 1
Leishmania major gamma-tubulin 0.0057 1 0.5
Trypanosoma brucei beta tubulin 0.0057 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0057 1 1
Schistosoma mansoni tubulin subunit beta 0.0057 1 0.5
Leishmania major beta tubulin 0.0057 1 0.5
Echinococcus granulosus Tubulin alpha 1 chain 0.0057 1 0.5
Echinococcus granulosus tubulin alpha chain 0.0057 1 0.5
Echinococcus multilocularis tubulin alpha chain 0.0057 1 0.5
Trypanosoma cruzi beta tubulin, putative 0.0057 1 0.5
Schistosoma mansoni alpha tubulin 0.0057 1 0.5
Loa Loa (eye worm) tubulin alpha-2 chain 0.0057 1 1
Echinococcus granulosus tubulin alpha chain 0.0057 1 0.5
Onchocerca volvulus 0.0032 0 0.5
Schistosoma mansoni tubulin subunit beta 0.0057 1 0.5
Trypanosoma brucei alpha tubulin 0.0057 1 1
Echinococcus granulosus tubulin subunit beta 0.0057 1 0.5
Entamoeba histolytica tubulin alpha chain, putative 0.0057 1 0.5
Leishmania major beta tubulin 0.0057 1 0.5
Echinococcus granulosus tubulin epsilon chain 0.0057 1 0.5
Schistosoma mansoni alpha tubulin 0.0057 1 0.5
Trypanosoma brucei beta tubulin 0.0057 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0057 1 0.5
Plasmodium vivax tubulin beta chain, putative 0.0057 1 0.5
Leishmania major alpha tubulin 0.0057 1 0.5
Echinococcus granulosus tubulin alpha chain 0.0057 1 0.5
Echinococcus granulosus tubulin alpha 1C chain 0.0057 1 0.5
Trypanosoma cruzi epsilon tubulin, putative 0.0057 1 0.5
Trypanosoma brucei beta tubulin 0.0057 1 1
Leishmania major epsilon tubulin, putative 0.0057 1 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0057 1 0.5
Leishmania major beta tubulin 0.0057 1 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0057 1 1
Echinococcus multilocularis tubulin subunit TubB 0.0057 1 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0057 1 1
Echinococcus multilocularis tubulin alpha 3 chain 0.0057 1 0.5
Loa Loa (eye worm) tubulin gamma chain 0.0057 1 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0057 1 1
Leishmania major beta tubulin 0.0057 1 0.5
Echinococcus multilocularis tubulin alpha 0.0057 1 0.5
Trypanosoma brucei epsilon tubulin 0.0057 1 1
Leishmania major beta tubulin 0.0057 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Biological activity (functional) = 50 % In vivo AII-like activity, expressed as percent activity relative to AII(angiotensin II), measured in rat blood pressure assay ChEMBL. 3346871

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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