TDR Targets

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

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	tubulin alpha chain	0.0197	0.46	0.3252
Echinococcus granulosus	Tubulin alpha 1 chain	0.0197	0.46	0.3252
Leishmania major	beta tubulin	0.0297	1	1
Trichomonas vaginalis	tubulin, putative	0.0297	1	1
Trypanosoma brucei	alpha tubulin	0.0197	0.46	0.3252
Trypanosoma brucei	alpha tubulin	0.0197	0.46	0.3252
Echinococcus granulosus	tubulin alpha 3 chain	0.0197	0.46	0.3252
Schistosoma mansoni	tubulin subunit beta	0.0297	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0197	0.46	0.3252
Echinococcus multilocularis	beta tubulin	0.0297	1	1
Giardia lamblia	Alpha-tubulin	0.0197	0.46	0.3252
Entamoeba histolytica	tubulin alpha chain, putative	0.0197	0.46	0.3252
Leishmania major	beta tubulin	0.0297	1	1
Trypanosoma cruzi	beta tubulin, putative	0.0297	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0297	1	1
Echinococcus granulosus	peroxisome assembly protein 26	0.0197	0.46	0.3252
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0197	0.46	0.46
Brugia malayi	alpha-tubulin	0.0197	0.46	0.3252
Echinococcus granulosus	tubulin alpha chain	0.0197	0.46	0.3252
Entamoeba histolytica	tubulin family protein	0.0297	1	1
Loa Loa (eye worm)	tubulin beta-1 chain	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
Toxoplasma gondii	alpha tubulin TUBA1	0.0197	0.46	0.3252
Plasmodium falciparum	tubulin beta chain	0.0297	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0133	0.107	0.107
Brugia malayi	tubulin alpha chain - mouse	0.0197	0.46	0.3252
Trichomonas vaginalis	tubulin beta chain, putative	0.0297	1	1
Echinococcus multilocularis	beta tubulin	0.0297	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0197	0.46	0.3252
Leishmania major	alpha tubulin	0.0197	0.46	0.3252
Loa Loa (eye worm)	hypothetical protein	0.0197	0.46	0.46
Trypanosoma brucei	beta tubulin	0.0297	1	1
Leishmania major	alpha tubulin	0.0197	0.46	0.3252
Brugia malayi	beta-tubulin, identical	0.0297	1	1
Toxoplasma gondii	beta tubulin	0.0297	1	1
Trypanosoma brucei	beta tubulin	0.0297	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0197	0.46	0.3252
Plasmodium falciparum	alpha tubulin 1	0.0197	0.46	0.3252
Echinococcus multilocularis	tubulin alpha 3 chain	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 granulosus	alpha tubulin	0.0197	0.46	0.3252
Leishmania major	alpha tubulin	0.0197	0.46	0.3252
Schistosoma mansoni	alpha tubulin	0.0197	0.46	0.3252
Loa Loa (eye worm)	tubulin gamma chain	0.015	0.1997	0.1997
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0297	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0197	0.46	0.3252
Echinococcus multilocularis	tubulin alpha 1C chain	0.0197	0.46	0.3252
Brugia malayi	Tubulin alpha-2 chain	0.0197	0.46	0.3252
Loa Loa (eye worm)	alpha-tubulin	0.0197	0.46	0.46
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0197	0.46	0.46
Echinococcus granulosus	tubulin alpha 1C chain	0.0197	0.46	0.3252
Leishmania major	alpha tubulin	0.0197	0.46	0.3252
Schistosoma mansoni	tubulin subunit alpha	0.0197	0.46	0.3252
Echinococcus multilocularis	Tubulin beta 2C chain	0.0297	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0197	0.46	0.46
Trichomonas vaginalis	tubulin gamma chain, putative	0.0297	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0197	0.46	0.46
Echinococcus multilocularis	tubulin subunit beta	0.0297	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0297	1	1
Echinococcus granulosus	tubulin subunit beta	0.0297	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0297	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0297	1	1
Trypanosoma brucei	alpha tubulin	0.0197	0.46	0.3252
Loa Loa (eye worm)	tubulin alpha chain	0.0197	0.46	0.46
Echinococcus multilocularis	tubulin alpha 1C chain	0.0197	0.46	0.3252
Echinococcus multilocularis	Tubulin beta 2C chain	0.0297	1	1
Leishmania major	alpha tubulin	0.0197	0.46	0.3252
Trypanosoma cruzi	alpha tubulin, putative	0.0197	0.46	0.3252
Plasmodium falciparum	alpha tubulin 2	0.0197	0.46	0.3252
Echinococcus granulosus	tubulin alpha chain	0.0197	0.46	0.3252
Echinococcus granulosus	Tubulin alpha 1 chain	0.0197	0.46	0.3252
Trichomonas vaginalis	tubulin gamma chain, putative	0.015	0.1997	0.1997
Toxoplasma gondii	beta-tubulin, putative	0.0297	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.015	0.1997	0.1997
Echinococcus granulosus	Tubulin alpha 1 chain	0.0197	0.46	0.3252
Echinococcus granulosus	Tubulin beta 2C chain	0.0297	1	1
Leishmania major	beta tubulin	0.0297	1	1
Leishmania major	beta tubulin	0.0297	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0197	0.46	0.46
Trichomonas vaginalis	tubulin beta chain, putative	0.0197	0.46	0.46
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0197	0.46	0.3252
Giardia lamblia	Beta tubulin	0.0297	1	1
Entamoeba histolytica	tubulin alpha-1 chain	0.0197	0.46	0.3252
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0197	0.46	0.3252
Schistosoma mansoni	alpha tubulin	0.0197	0.46	0.3252
Echinococcus multilocularis	tubulin alpha chain	0.0197	0.46	0.3252
Schistosoma mansoni	tubulin subunit beta	0.0297	1	1
Trypanosoma brucei	alpha tubulin	0.0197	0.46	0.3252
Echinococcus granulosus	tubulin alpha chain	0.0197	0.46	0.3252
Leishmania major	alpha tubulin	0.0197	0.46	0.3252
Loa Loa (eye worm)	BEN-1 protein	0.0297	1	1
Plasmodium vivax	tubulin beta chain, putative	0.0297	1	1
Leishmania major	beta tubulin	0.0297	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0197	0.46	0.3252
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0297	1	1
Leishmania major	beta tubulin	0.0297	1	1
Leishmania major	beta tubulin	0.0297	1	1
Toxoplasma gondii	alpha-tubulin I, putative	0.0197	0.46	0.3252
Brugia malayi	Tubulin alpha chain	0.0197	0.46	0.3252
Echinococcus granulosus	beta tubulin	0.0297	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0297	1	1
Giardia lamblia	Beta tubulin	0.0297	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0133	0.107	0.107
Schistosoma mansoni	tubulin subunit beta	0.0297	1	1
Giardia lamblia	Beta tubulin	0.0297	1	1
Leishmania major	alpha tubulin	0.0197	0.46	0.3252
Echinococcus multilocularis	Tubulin beta 2C chain	0.0297	1	1
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
Leishmania major	beta tubulin	0.0297	1	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0297	1	1
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)	alpha-tubulin isotype 2	0.0133	0.107	0.107
Leishmania major	beta tubulin	0.0297	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0197	0.46	0.3252
Trichomonas vaginalis	tubulin beta chain, putative	0.0197	0.46	0.46
Leishmania major	alpha tubulin	0.0197	0.46	0.3252
Trichomonas vaginalis	tubulin alpha chain, putative	0.0297	1	1
Leishmania major	alpha tubulin	0.0197	0.46	0.3252
Schistosoma mansoni	tubulin subunit beta	0.0297	1	1
Giardia lamblia	Alpha-tubulin	0.0197	0.46	0.3252
Echinococcus granulosus	tubulin alpha chain	0.0197	0.46	0.3252
Toxoplasma gondii	beta-1 tubulin, putative	0.0297	1	1
Echinococcus granulosus	beta tubulin	0.0297	1	1
Echinococcus multilocularis	peroxisome assembly protein 26	0.0197	0.46	0.3252
Trypanosoma brucei	beta tubulin	0.0297	1	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0297	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0297	1	1
Leishmania major	beta tubulin	0.0297	1	1
Loa Loa (eye worm)	beta-tubulin	0.0297	1	1
Trypanosoma brucei	beta tubulin	0.0297	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0197	0.46	0.46
Schistosoma mansoni	tubulin subunit beta	0.0297	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0297	1	1
Loa Loa (eye worm)	hypothetical protein	0.0133	0.107	0.107
Plasmodium vivax	tubulin alpha chain, putative	0.0197	0.46	0.3252
Loa Loa (eye worm)	tubulin beta chain	0.0297	1	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0197	0.46	0.46
Echinococcus granulosus	tubulin subunit TubB	0.0197	0.46	0.3252
Echinococcus granulosus	tubulin beta 1 chain	0.0297	1	1
Leishmania major	beta tubulin	0.0297	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0297	1	1
Leishmania major	alpha tubulin	0.0197	0.46	0.3252
Echinococcus granulosus	tubulin alpha chain	0.0197	0.46	0.3252
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
Trichomonas vaginalis	tubulin alpha chain, putative	0.015	0.1997	0.1997
Echinococcus granulosus	tubulin alpha 3 chain	0.0197	0.46	0.3252
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0297	1	1
Leishmania major	beta tubulin	0.0297	1	1
Leishmania major	beta tubulin	0.0297	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0197	0.46	0.46
Loa Loa (eye worm)	tubulin alpha 2	0.0133	0.107	0.107
Entamoeba histolytica	tubulin family protein	0.0297	1	1
Schistosoma mansoni	tubulin subunit beta	0.0297	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0297	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0197	0.46	0.3252
Leishmania major	alpha tubulin	0.0197	0.46	0.3252
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0197	0.46	0.46
Echinococcus multilocularis	tubulin subunit TubB	0.0197	0.46	0.3252

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

ChEMBL: CHEMBL1744365

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1522974