TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 265.262 | Formula: C13H15NO5
H donors: 0 H acceptors: 1 LogP: 1.68 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C1ON=C(C1)c1ccc(c(c1)OC)OC
InChi: 1S/C13H15NO5/c1-16-10-5-4-8(6-11(10)17-2)9-7-12(19-14-9)13(15)18-3/h4-6,12H,7H2,1-3H3
InChiKey: NOXGZBVNZDQMNQ-UHFFFAOYSA-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 granulosus	Tubulin alpha 1 chain	0.0032	1	1
Leishmania major	alpha tubulin	0.0032	1	1
Trypanosoma brucei	beta tubulin	0.0024	0.5585	0.5585
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0032	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0032	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0032	1	1
Leishmania major	alpha tubulin	0.0032	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0032	1	1
Plasmodium falciparum	alpha tubulin 2	0.0032	1	1
Schistosoma mansoni	alpha tubulin	0.0032	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0032	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0032	1	1
Leishmania major	alpha tubulin	0.0032	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0032	1	1
Brugia malayi	alpha-tubulin	0.0032	1	1
Trypanosoma brucei	alpha tubulin	0.0032	1	1
Schistosoma mansoni	alpha tubulin	0.0032	1	1
Trypanosoma brucei	beta tubulin	0.0024	0.5585	0.5585
Echinococcus multilocularis	tubulin alpha chain	0.0032	1	1
Loa Loa (eye worm)	beta-tubulin	0.0024	0.5585	0.3934
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0019	0.2722	0.2722
Brugia malayi	Tubulin alpha chain	0.0032	1	1
Toxoplasma gondii	alpha tubulin TUBA1	0.0032	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0024	0.5585	0.3934
Trypanosoma brucei	beta tubulin	0.0024	0.5585	0.5585
Trypanosoma brucei	epsilon tubulin	0.0024	0.5585	0.5585
Plasmodium vivax	tubulin alpha chain, putative	0.0032	1	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.4415	0.2326
Trypanosoma brucei	epsilon tubulin	0.0024	0.5585	0.5585
Echinococcus granulosus	tubulin alpha 1C chain	0.0032	1	1
Brugia malayi	tubulin alpha chain - mouse	0.0032	1	1
Leishmania major	alpha tubulin	0.0032	1	1
Echinococcus granulosus	peroxisome assembly protein 26	0.0032	1	1
Leishmania major	alpha tubulin	0.0032	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0032	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0022	0.4415	0.2326
Leishmania major	alpha tubulin	0.0032	1	1
Brugia malayi	beta-tubulin, identical	0.0024	0.5585	0.5585
Onchocerca volvulus		0.0014	0	0.5
Trypanosoma cruzi	alpha tubulin, putative	0.0032	1	1
Brugia malayi	Tubulin beta-1 chain	0.0024	0.5585	0.5585
Loa Loa (eye worm)	tubulin beta-4 chain	0.0024	0.5585	0.3934
Echinococcus granulosus	tubulin alpha chain	0.0032	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0032	1	1
Echinococcus multilocularis	tubulin subunit TubB	0.0032	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0024	0.5585	0.5585
Echinococcus granulosus	Tubulin alpha 1 chain	0.0032	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0024	0.5585	0.5585
Trichomonas vaginalis	tubulin, putative	0.0024	0.5585	0.5585
Echinococcus multilocularis	tubulin alpha chain	0.0032	1	1
Entamoeba histolytica	tubulin alpha-1 chain	0.0032	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0032	1	1
Trypanosoma brucei	beta tubulin	0.0024	0.5585	0.5585
Echinococcus multilocularis	hypothetical protein	0.0032	1	1
Trypanosoma brucei	alpha tubulin	0.0032	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0022	0.4415	0.4415
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0024	0.5585	0.5585
Echinococcus multilocularis	tubulin alpha 3 chain	0.0032	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0032	1	1
Echinococcus multilocularis	peroxisome assembly protein 26	0.0032	1	1
Echinococcus granulosus	tubulin alpha chain	0.0032	1	1
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0022	0.4415	0.2326
Echinococcus multilocularis	tubulin alpha 1C chain	0.0032	1	1
Leishmania major	alpha tubulin	0.0032	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0024	0.5585	0.3934
Echinococcus granulosus	tubulin alpha chain	0.0032	1	1
Brugia malayi	Tubulin gamma chain	0.0024	0.5585	0.5585
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0032	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0032	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0032	1	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0024	0.5585	0.3934
Loa Loa (eye worm)	tubulin alpha 2	0.0022	0.4415	0.2326
Trichomonas vaginalis	tubulin gamma chain, putative	0.0024	0.5585	0.5585
Echinococcus granulosus	tubulin subunit TubB	0.0032	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0032	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0032	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0032	1	1
Giardia lamblia	Alpha-tubulin	0.0032	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0024	0.5585	0.5585
Leishmania major	alpha tubulin	0.0032	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0024	0.5585	0.5585
Loa Loa (eye worm)	tubulin beta chain	0.0024	0.5585	0.3934
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0032	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0032	1	1
Trypanosoma brucei	alpha tubulin	0.0032	1	1
Leishmania major	alpha tubulin	0.0032	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	1	1
Leishmania major	alpha tubulin	0.0032	1	1
Schistosoma mansoni	alpha tubulin	0.0032	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0032	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0032	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0024	0.5585	0.3934
Echinococcus multilocularis	tubulin alpha 1C chain	0.0032	1	1
Trypanosoma brucei	beta tubulin	0.0024	0.5585	0.5585
Plasmodium falciparum	alpha tubulin 1	0.0032	1	1
Trypanosoma brucei	alpha tubulin	0.0032	1	1
Plasmodium vivax	tubulin alpha chain, putative	0.0032	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0032	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0032	1	1
Leishmania major	alpha tubulin	0.0032	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0032	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0032	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0032	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0032	1	1
Trypanosoma brucei	tubulin gamma chain	0.0024	0.5585	0.5585
Trichomonas vaginalis	tubulin beta chain, putative	0.0032	1	1
Giardia lamblia	Alpha-tubulin	0.0032	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0032	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0032	1	1
Entamoeba histolytica	tubulin alpha chain, putative	0.0032	1	1
Loa Loa (eye worm)	tubulin gamma chain	0.0024	0.5585	0.3934
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0024	0.5585	0.5585
Trypanosoma brucei	epsilon tubulin	0.0024	0.5585	0.5585
Toxoplasma gondii	alpha-tubulin I, putative	0.0032	1	1
Echinococcus granulosus	alpha tubulin	0.0032	1	1
Echinococcus granulosus	tubulin alpha chain	0.0032	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0024	0.5585	0.5585
Echinococcus granulosus	tubulin alpha chain	0.0032	1	1
Leishmania major	alpha tubulin	0.0032	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 25.2 uM	Inhibition of human cloned MIF tautomerase activity expressed in Escherichia coli assessed as conversion of L-dopachrome methyl ester to indolecarboxylic acid methyl ester measured for 20 secs	ChEMBL.	22088307

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: CHEMBL1927060

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 1564693