Detailed information for compound 1522974

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 668.612 | Formula: C31H35F3N2O11
  • H donors: 5 H acceptors: 10 LogP: -1.95 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCN1CCN(CC1)CCOC(c1cccc(c1)C(F)(F)F)c1ccccc1.OC(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)O
  • InChi: 1S/C23H27F3N2O3.2C4H4O4/c24-23(25,26)20-8-4-7-19(17-20)22(18-5-2-1-3-6-18)31-16-15-28-13-11-27(12-14-28)10-9-21(29)30;2*5-3(6)1-2-4(7)8/h1-8,17,22H,9-16H2,(H,29,30);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
  • InChiKey: OIXGPWPLIFMKSA-SPIKMXEPSA-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 alpha 0.0197 0.46 0.3252
Trichomonas vaginalis tubulin beta chain, putative 0.0197 0.46 0.46
Loa Loa (eye worm) alpha-tubulin 0.0197 0.46 0.46
Echinococcus granulosus Tubulin alpha 1 chain 0.0197 0.46 0.3252
Echinococcus multilocularis Tubulin alpha 1 chain 0.0197 0.46 0.3252
Trichomonas vaginalis tubulin beta chain, putative 0.0197 0.46 0.46
Giardia lamblia Beta tubulin 0.0297 1 1
Leishmania major beta tubulin 0.0297 1 1
Echinococcus granulosus tubulin alpha chain 0.0197 0.46 0.3252
Schistosoma mansoni tubulin subunit beta 0.0297 1 1
Brugia malayi tubulin alpha-2 chain 0.0197 0.46 0.3252
Echinococcus granulosus tubulin alpha chain 0.0197 0.46 0.3252
Echinococcus multilocularis Tubulin alpha 1 chain 0.0197 0.46 0.3252
Loa Loa (eye worm) tubulin gamma chain 0.015 0.1997 0.1997
Echinococcus multilocularis tubulin alpha chain 0.0197 0.46 0.3252
Echinococcus multilocularis beta tubulin 0.0297 1 1
Toxoplasma gondii beta-tubulin, putative 0.0297 1 1
Leishmania major alpha tubulin 0.0197 0.46 0.3252
Schistosoma mansoni tubulin subunit beta 0.0297 1 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.107 0.107
Echinococcus granulosus alpha tubulin 0.0197 0.46 0.3252
Trichomonas vaginalis tubulin gamma chain, putative 0.015 0.1997 0.1997
Trichomonas vaginalis tubulin alpha chain, putative 0.0297 1 1
Echinococcus granulosus tubulin subunit beta 0.0297 1 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0297 1 1
Leishmania major alpha tubulin 0.0197 0.46 0.3252
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0197 0.46 0.46
Leishmania major beta tubulin 0.0297 1 1
Echinococcus multilocularis tubulin subunit TubB 0.0197 0.46 0.3252
Trichomonas vaginalis tubulin epsilon chain, putative 0.0297 1 1
Giardia lamblia Beta tubulin 0.0297 1 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0297 1 1
Entamoeba histolytica tubulin family protein 0.0297 1 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.46 0.46
Trichomonas vaginalis tubulin beta chain, putative 0.0197 0.46 0.46
Echinococcus multilocularis peroxisome assembly protein 26 0.0197 0.46 0.3252
Plasmodium falciparum alpha tubulin 1 0.0197 0.46 0.3252
Echinococcus multilocularis Tubulin beta 2C chain 0.0297 1 1
Loa Loa (eye worm) tubulin alpha 2 0.0133 0.107 0.107
Echinococcus granulosus tubulin alpha 1C chain 0.0197 0.46 0.3252
Loa Loa (eye worm) beta-tubulin 0.0297 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.015 0.1997 0.1997
Echinococcus multilocularis tubulin subunit beta 0.0297 1 1
Leishmania major alpha tubulin 0.0197 0.46 0.3252
Giardia lamblia Alpha-tubulin 0.0197 0.46 0.3252
Schistosoma mansoni tubulin subunit beta 0.0297 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0297 1 1
Echinococcus granulosus tubulin alpha chain 0.0197 0.46 0.3252
Echinococcus granulosus tubulin alpha chain 0.0197 0.46 0.3252
Giardia lamblia Beta tubulin 0.0297 1 1
Leishmania major alpha tubulin 0.0197 0.46 0.3252
Leishmania major alpha tubulin 0.0197 0.46 0.3252
Echinococcus granulosus Tubulin beta 2C chain 0.0297 1 1
Trypanosoma brucei alpha tubulin 0.0197 0.46 0.3252
Echinococcus granulosus beta tubulin 0.0297 1 1
Brugia malayi beta-tubulin, identical 0.0297 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0297 1 1
Echinococcus granulosus peroxisome assembly protein 26 0.0197 0.46 0.3252
Leishmania major beta tubulin 0.0297 1 1
Schistosoma mansoni tubulin subunit alpha 0.0197 0.46 0.3252
Leishmania major alpha tubulin 0.0197 0.46 0.3252
Trypanosoma brucei alpha tubulin 0.0197 0.46 0.3252
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0297 1 1
Trypanosoma brucei beta tubulin 0.0297 1 1
Loa Loa (eye worm) tubulin alpha-2 chain 0.0197 0.46 0.46
Echinococcus granulosus tubulin beta 1 chain 0.0297 1 1
Toxoplasma gondii beta-1 tubulin, putative 0.0297 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0197 0.46 0.46
Schistosoma mansoni alpha tubulin 0.0197 0.46 0.3252
Leishmania major beta tubulin 0.0297 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0197 0.46 0.46
Loa Loa (eye worm) tubulin alpha chain 0.0197 0.46 0.46
Schistosoma mansoni tubulin subunit beta 0.0297 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.015 0.1997 0.1997
Echinococcus granulosus beta tubulin 0.0297 1 1
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0133 0.107 0.107
Echinococcus granulosus tubulin alpha 3 chain 0.0197 0.46 0.3252
Leishmania major beta tubulin 0.0297 1 1
Plasmodium falciparum tubulin beta chain 0.0297 1 1
Brugia malayi tubulin alpha chain - mouse 0.0197 0.46 0.3252
Leishmania major beta tubulin 0.0297 1 1
Echinococcus granulosus tubulin alpha chain 0.0197 0.46 0.3252
Trypanosoma brucei beta tubulin 0.0297 1 1
Trypanosoma brucei alpha tubulin 0.0197 0.46 0.3252
Schistosoma mansoni tubulin subunit alpha 0.0197 0.46 0.3252
Giardia lamblia Alpha-tubulin 0.0197 0.46 0.3252
Toxoplasma gondii alpha-tubulin I, putative 0.0197 0.46 0.3252
Brugia malayi Tubulin alpha-2 chain 0.0197 0.46 0.3252
Echinococcus multilocularis tubulin alpha chain 0.0197 0.46 0.3252
Leishmania major beta tubulin 0.0297 1 1
Trichomonas vaginalis tubulin, putative 0.0297 1 1
Plasmodium falciparum alpha tubulin 2 0.0197 0.46 0.3252
Loa Loa (eye worm) tubulin alpha chain 0.0197 0.46 0.46
Brugia malayi alpha-tubulin 0.0197 0.46 0.3252
Plasmodium vivax tubulin alpha chain, putative 0.0197 0.46 0.3252
Loa Loa (eye worm) tubulin alpha 2 0.0133 0.107 0.107
Trichomonas vaginalis tubulin gamma chain, putative 0.0297 1 1
Loa Loa (eye worm) BEN-1 protein 0.0297 1 1
Leishmania major beta tubulin 0.0297 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0297 1 1
Leishmania major alpha tubulin 0.0197 0.46 0.3252
Leishmania major beta tubulin 0.0297 1 1
Plasmodium vivax tubulin alpha chain, putative 0.0197 0.46 0.3252
Echinococcus multilocularis tubulin alpha 3 chain 0.0197 0.46 0.3252
Entamoeba histolytica tubulin alpha-1 chain 0.0197 0.46 0.3252
Leishmania major alpha tubulin 0.0197 0.46 0.3252
Entamoeba histolytica tubulin alpha chain, putative 0.0197 0.46 0.3252
Echinococcus multilocularis tubulin alpha 1C chain 0.0197 0.46 0.3252
Echinococcus granulosus tubulin alpha 1C chain 0.0197 0.46 0.3252
Echinococcus multilocularis Tubulin beta 2C chain 0.0297 1 1
Echinococcus multilocularis tubulin alpha chain 0.0197 0.46 0.3252
Trichomonas vaginalis tubulin epsilon chain, putative 0.0197 0.46 0.46
Echinococcus multilocularis tubulin alpha chain 0.0197 0.46 0.3252
Echinococcus multilocularis beta tubulin 0.0297 1 1
Leishmania major beta tubulin 0.0297 1 1
Leishmania major beta tubulin 0.0297 1 1
Trypanosoma brucei beta tubulin 0.0297 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0297 1 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0197 0.46 0.3252
Entamoeba histolytica tubulin family protein 0.0297 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0197 0.46 0.46
Leishmania major alpha tubulin 0.0197 0.46 0.3252
Leishmania major alpha tubulin 0.0197 0.46 0.3252
Echinococcus multilocularis Tubulin alpha 1 chain 0.0197 0.46 0.3252
Trypanosoma cruzi beta tubulin, putative 0.0297 1 1
Loa Loa (eye worm) alpha-tubulin 0.0197 0.46 0.46
Leishmania major beta tubulin 0.0297 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0297 1 1
Echinococcus multilocularis tubulin beta 1 chain 0.0297 1 1
Loa Loa (eye worm) tubulin beta chain 0.0297 1 1
Loa Loa (eye worm) BEN-1 protein 0.0297 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0297 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0297 1 1
Toxoplasma gondii beta tubulin 0.0297 1 1
Echinococcus multilocularis tubulin alpha 1C chain 0.0197 0.46 0.3252
Brugia malayi Tubulin alpha-2 chain 0.0197 0.46 0.3252
Leishmania major beta tubulin 0.0297 1 1
Toxoplasma gondii alpha tubulin TUBA1 0.0197 0.46 0.3252
Loa Loa (eye worm) tubulin beta-2A chain 0.0297 1 1
Schistosoma mansoni alpha tubulin 0.0197 0.46 0.3252
Leishmania major beta tubulin 0.0297 1 1
Echinococcus granulosus tubulin beta 4A class IVa 0.0297 1 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0197 0.46 0.3252
Schistosoma mansoni tubulin subunit beta 0.0297 1 1
Schistosoma mansoni alpha tubulin 0.0197 0.46 0.3252
Echinococcus multilocularis tubulin alpha chain 0.0197 0.46 0.3252
Trypanosoma brucei alpha tubulin 0.0197 0.46 0.3252
Leishmania major alpha tubulin 0.0197 0.46 0.3252
Schistosoma mansoni tubulin subunit beta 0.0297 1 1
Leishmania major alpha tubulin 0.0197 0.46 0.3252
Plasmodium vivax tubulin beta chain, putative 0.0297 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0197 0.46 0.46
Leishmania major beta tubulin 0.0297 1 1
Echinococcus multilocularis hypothetical protein 0.0197 0.46 0.3252
Leishmania major beta tubulin 0.0297 1 1
Echinococcus multilocularis tubulin alpha 3 chain 0.0197 0.46 0.3252
Leishmania major beta tubulin 0.0297 1 1
Echinococcus granulosus tubulin alpha 3 chain 0.0197 0.46 0.3252
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0133 0.107 0.107
Trypanosoma brucei beta tubulin 0.0297 1 1
Trypanosoma cruzi alpha tubulin, putative 0.0197 0.46 0.3252
Brugia malayi Tubulin alpha chain 0.0197 0.46 0.3252
Echinococcus multilocularis Tubulin beta 2C chain 0.0297 1 1
Echinococcus granulosus tubulin subunit TubB 0.0197 0.46 0.3252
Leishmania major beta tubulin 0.0297 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0297 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.3 M kg-1 Increase of exploratory behavior of mice by administering compound perorally ChEMBL. 6102153
LD50 (ADMET) = 1.8 M kg-1 Toxicity of the compound administered perorally was measured in mice ChEMBL. 6102153

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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