TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 413.25 | Formula: C17H20INO3
H donors: 0 H acceptors: 1 LogP: 4.55 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(/C=C\c2cccnc2)cc(c1OC)OC.CI
InChi: 1S/C16H17NO3.CH3I/c1-18-14-9-13(10-15(19-2)16(14)20-3)7-6-12-5-4-8-17-11-12;1-2/h4-11H,1-3H3;1H3/b7-6+;
InChiKey: PIEISNZHYKEBNK-UHDJGPCESA-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	Polycystic kidney disease protein	0.0039	0.054	0.0047
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0056	0.2218	0.2218
Loa Loa (eye worm)	tubulin gamma chain	0.0038	0.0495	0.0495
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0038	0.049	0.049
Leishmania major	alpha tubulin	0.0055	0.2106	0.1695
Echinococcus multilocularis	Tubulin beta 2C chain	0.0068	0.3394	0.3049
Brugia malayi	Tubulin alpha-2 chain	0.0055	0.2106	0.1695
Echinococcus multilocularis	Tubulin beta 2C chain	0.0068	0.3394	0.3049
Trypanosoma brucei	alpha tubulin	0.0055	0.2106	0.1695
Loa Loa (eye worm)	tubulin alpha chain	0.0055	0.2106	0.2106
Trichomonas vaginalis	tubulin beta chain, putative	0.0055	0.2106	0.6206
Echinococcus multilocularis	protein dispatched 1	0.0056	0.2218	0.1813
Plasmodium falciparum	alpha tubulin 2	0.0055	0.2106	0.5558
Echinococcus multilocularis	Tubulin beta 2C chain	0.0068	0.3394	0.3049
Trichomonas vaginalis	tubulin beta chain, putative	0.0055	0.2106	0.6206
Schistosoma mansoni	tubulin subunit alpha	0.0055	0.2106	0.1695
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0064	0.2978	0.8776
Schistosoma mansoni	loxhd1	0.0039	0.054	0.0047
Echinococcus granulosus	tubulin alpha chain	0.0055	0.2106	0.1695
Loa Loa (eye worm)	tubulin alpha 2	0.0038	0.049	0.049
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0136	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0055	0.2106	0.6206
Trypanosoma brucei	beta tubulin	0.0068	0.3394	0.3049
Schistosoma mansoni	tubulin subunit beta	0.0068	0.3394	0.3049
Echinococcus multilocularis	Tubulin beta 2C chain	0.0068	0.3394	0.3049
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0064	0.2978	0.8567
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0136	1	1
Leishmania major	alpha tubulin	0.0055	0.2106	0.1695
Giardia lamblia	Beta tubulin	0.0068	0.3394	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0068	0.3394	1
Schistosoma mansoni	tubulin subunit beta	0.0068	0.3394	0.3049
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Trichomonas vaginalis	tubulin alpha chain, putative	0.0038	0.0495	0.146
Plasmodium falciparum	alpha tubulin 1	0.0055	0.2106	0.5558
Echinococcus granulosus	tubulin alpha chain	0.0055	0.2106	0.1695
Trypanosoma brucei	alpha tubulin	0.0055	0.2106	0.1695
Echinococcus granulosus	Tubulin beta 2C chain	0.0068	0.3394	0.3049
Echinococcus granulosus	tubulin alpha 3 chain	0.0055	0.2106	0.1695
Entamoeba histolytica	tubulin family protein	0.0068	0.3394	1
Schistosoma mansoni	tubulin subunit alpha	0.0055	0.2106	0.1695
Echinococcus multilocularis	RUN	0.0039	0.054	0.0047
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Echinococcus multilocularis	hypothetical protein	0.0055	0.2106	0.1695
Entamoeba histolytica	tubulin alpha-1 chain	0.0055	0.2106	0.5558
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Trichomonas vaginalis	tubulin, putative	0.0068	0.3394	1
Leishmania major	alpha tubulin	0.0055	0.2106	0.1695
Echinococcus granulosus	Tubulin beta 2C chain	0.0068	0.3394	0.3049
Schistosoma mansoni	patched 1	0.0056	0.2218	0.1813
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Schistosoma mansoni	alpha tubulin	0.0055	0.2106	0.1695
Brugia malayi	Doublecortin family protein	0.0039	0.054	0.0047
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0068	0.3394	0.3049
Entamoeba histolytica	tubulin family protein	0.0068	0.3394	1
Plasmodium vivax	tubulin alpha chain, putative	0.0055	0.2106	0.5558
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0068	0.3394	1
Leishmania major	alpha tubulin	0.0055	0.2106	0.1695
Echinococcus granulosus	sterol regulatory element binding protein	0.0056	0.2218	0.1813
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2106	0.2106
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0109	0.732	0.718
Plasmodium falciparum	LCCL domain-containing protein	0.0039	0.054	0.0153
Plasmodium vivax	tubulin alpha chain, putative	0.0055	0.2106	0.5558
Loa Loa (eye worm)	BEN-1 protein	0.0068	0.3394	0.3394
Toxoplasma gondii	beta-1 tubulin, putative	0.0068	0.3394	1
Leishmania major	alpha tubulin	0.0055	0.2106	0.1695
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Echinococcus multilocularis	tubulin alpha 1C chain	0.0055	0.2106	0.1695
Toxoplasma gondii	beta-tubulin, putative	0.0068	0.3394	1
Echinococcus multilocularis	tubulin subunit beta	0.0068	0.3394	0.3049
Echinococcus granulosus	Tubulin alpha 1 chain	0.0055	0.2106	0.1695
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Toxoplasma gondii	alpha tubulin TUBA1	0.0055	0.2106	0.5558
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0136	1	1
Onchocerca volvulus		0.0039	0.054	0.5
Schistosoma mansoni	rab6-interacting	0.0039	0.054	0.0047
Brugia malayi	tubulin alpha chain - mouse	0.0055	0.2106	0.1695
Leishmania major	alpha tubulin	0.0055	0.2106	0.1695
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0136	1	0.5
Brugia malayi	tubulin alpha-2 chain	0.0055	0.2106	0.1695
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Echinococcus granulosus	tubulin beta 4A class IVa	0.0068	0.3394	0.3049
Echinococcus multilocularis	Polycystic kidney disease protein	0.0039	0.054	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0038	0.049	0.049
Schistosoma mansoni	alpha tubulin	0.0055	0.2106	0.1695
Giardia lamblia	Beta tubulin	0.0068	0.3394	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0055	0.2106	0.2106
Echinococcus granulosus	tubulin alpha 3 chain	0.0055	0.2106	0.1695
Echinococcus granulosus	Niemann Pick C1 protein	0.0056	0.2218	0.1813
Trichomonas vaginalis	tubulin gamma chain, putative	0.0068	0.3394	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0055	0.2106	0.6206
Trypanosoma brucei	beta tubulin	0.0068	0.3394	0.3049
Echinococcus multilocularis	Niemann Pick C1 protein	0.0056	0.2218	0.1813
Leishmania major	alpha tubulin	0.0055	0.2106	0.1695
Plasmodium vivax	tubulin beta chain, putative	0.0068	0.3394	1
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0064	0.2978	0.8776
Trypanosoma brucei	beta tubulin	0.0068	0.3394	0.3049
Brugia malayi	Tubulin alpha-2 chain	0.0055	0.2106	0.1695
Brugia malayi	Tubulin beta-1 chain	0.0068	0.3394	0.3049
Echinococcus multilocularis	tubulin alpha chain	0.0055	0.2106	0.1695
Trichomonas vaginalis	tubulin beta chain, putative	0.0055	0.2106	0.6206
Schistosoma mansoni	tubulin subunit beta	0.0068	0.3394	0.3049
Echinococcus multilocularis	Tubulin beta 2C chain	0.0068	0.3394	0.3049
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Loa Loa (eye worm)	BEN-1 protein	0.0068	0.3394	0.3394
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0055	0.2106	0.1695
Leishmania major	alpha tubulin	0.0055	0.2106	0.1695
Echinococcus granulosus	Tubulin beta 2C chain	0.0068	0.3394	0.3049
Trichomonas vaginalis	tubulin beta chain, putative	0.0055	0.2106	0.6206
Leishmania major	alpha tubulin	0.0055	0.2106	0.1695
Loa Loa (eye worm)	tubulin beta-2A chain	0.0068	0.3394	0.3394
Echinococcus granulosus	RUN	0.0039	0.054	0.0047
Brugia malayi	hypothetical protein	0.0039	0.054	0.0047
Echinococcus multilocularis	tubulin alpha 1C chain	0.0055	0.2106	0.1695
Plasmodium falciparum	tubulin beta chain	0.0068	0.3394	1
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Echinococcus granulosus	tubulin subunit TubB	0.0055	0.2106	0.1695
Loa Loa (eye worm)	alpha-tubulin	0.0055	0.2106	0.2106
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0039	0.054	0.0047
Echinococcus granulosus	tubulin subunit beta	0.0068	0.3394	0.3049
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0136	1	1
Echinococcus multilocularis	beta tubulin	0.0068	0.3394	0.3049
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0064	0.2978	0.8776
Echinococcus granulosus	Protein patched homolog 1	0.0056	0.2218	0.1813
Echinococcus granulosus	lipoxygenase domain containing protein	0.0039	0.054	0.0047
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0068	0.3394	1
Loa Loa (eye worm)	hypothetical protein	0.0136	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0055	0.2106	0.1695
Echinococcus multilocularis	tubulin alpha chain	0.0055	0.2106	0.1695
Echinococcus multilocularis	tubulin alpha 3 chain	0.0055	0.2106	0.1695
Leishmania major	alpha tubulin	0.0055	0.2106	0.1695
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0136	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0055	0.2106	0.1695
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0056	0.2218	0.1813
Echinococcus granulosus	tubulin alpha chain	0.0055	0.2106	0.1695
Echinococcus granulosus	peroxisome assembly protein 26	0.0055	0.2106	0.1695
Echinococcus multilocularis	sterol regulatory element binding protein	0.0056	0.2218	0.1813
Onchocerca volvulus		0.0039	0.054	0.5
Brugia malayi	CHE-14 protein	0.0056	0.2218	0.1813
Echinococcus granulosus	alpha tubulin	0.0055	0.2106	0.1695
Echinococcus granulosus	beta tubulin	0.0068	0.3394	0.3049
Echinococcus multilocularis	tubulin subunit TubB	0.0055	0.2106	0.1695
Schistosoma mansoni	rab6-interacting	0.0039	0.054	0.0047
Entamoeba histolytica	tubulin alpha chain, putative	0.0055	0.2106	0.5558
Toxoplasma gondii	beta tubulin	0.0068	0.3394	1
Brugia malayi	beta-tubulin, identical	0.0068	0.3394	0.3049
Echinococcus granulosus	Tubulin alpha 1 chain	0.0055	0.2106	0.1695
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0039	0.054	0.0047
Loa Loa (eye worm)	alpha-tubulin	0.0055	0.2106	0.2106
Echinococcus multilocularis	protein patched	0.0056	0.2218	0.1813
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0136	1	1
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Schistosoma mansoni	tubulin subunit beta	0.0068	0.3394	0.3049
Schistosoma mansoni	tubulin subunit beta	0.0068	0.3394	0.3049
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0055	0.2106	0.6206
Loa Loa (eye worm)	hypothetical protein	0.0039	0.054	0.054
Schistosoma mansoni	lipoxygenase	0.0109	0.732	0.718
Loa Loa (eye worm)	hypothetical protein	0.0039	0.054	0.054
Echinococcus granulosus	tubulin alpha chain	0.0055	0.2106	0.1695
Echinococcus granulosus	tubulin alpha 1C chain	0.0055	0.2106	0.1695
Echinococcus multilocularis	beta tubulin	0.0068	0.3394	0.3049
Schistosoma mansoni	hypothetical protein	0.0039	0.054	0.0047
Schistosoma mansoni	polycystin 1-related	0.0039	0.054	0.0047
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0038	0.049	0.1444
Trichomonas vaginalis	tubulin gamma chain, putative	0.0038	0.0495	0.146
Trichomonas vaginalis	tubulin beta chain, putative	0.0055	0.2106	0.6206
Trichomonas vaginalis	tubulin beta chain, putative	0.0068	0.3394	1
Leishmania major	alpha tubulin	0.0055	0.2106	0.1695
Schistosoma mansoni	lipoxygenase	0.0039	0.054	0.0047
Brugia malayi	Tubulin alpha chain	0.0055	0.2106	0.1695
Trypanosoma cruzi	beta tubulin, putative	0.0068	0.3394	0.3049
Echinococcus granulosus	beta tubulin	0.0068	0.3394	0.3049
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0109	0.732	0.718
Loa Loa (eye worm)	tubulin alpha 2	0.0038	0.049	0.049
Trichomonas vaginalis	tubulin gamma chain, putative	0.0038	0.0495	0.146
Loa Loa (eye worm)	tubulin beta-4 chain	0.0068	0.3394	0.3394
Trypanosoma brucei	beta tubulin	0.0068	0.3394	0.3049
Schistosoma mansoni	tubulin subunit alpha	0.0055	0.2106	0.1695
Echinococcus multilocularis	tubulin alpha chain	0.0055	0.2106	0.1695
Brugia malayi	hypothetical protein	0.0039	0.054	0.0047
Echinococcus granulosus	Tubulin beta 2C chain	0.0068	0.3394	0.3049
Loa Loa (eye worm)	tubulin alpha chain	0.0055	0.2106	0.2106
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.2218	0.6537
Echinococcus multilocularis	peroxisome assembly protein 26	0.0055	0.2106	0.1695
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Trichomonas vaginalis	tubulin beta chain, putative	0.0055	0.2106	0.6206
Plasmodium vivax	multidomain scavenger receptor, putative	0.0039	0.054	0.0153
Schistosoma mansoni	alpha tubulin	0.0055	0.2106	0.1695
Echinococcus granulosus	tubulin alpha 1C chain	0.0055	0.2106	0.1695
Echinococcus granulosus	tubulin beta 1 chain	0.0068	0.3394	0.3049
Loa Loa (eye worm)	tubulin beta chain	0.0068	0.3394	0.3394
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0055	0.2106	0.1695
Leishmania major	alpha tubulin	0.0055	0.2106	0.1695
Loa Loa (eye worm)	doublecortin family protein	0.0039	0.054	0.054
Brugia malayi	alpha-tubulin	0.0055	0.2106	0.1695
Schistosoma mansoni	tubulin subunit beta	0.0068	0.3394	0.3049
Loa Loa (eye worm)	hypothetical protein	0.0056	0.2218	0.2218
Echinococcus granulosus	Tubulin alpha 1 chain	0.0055	0.2106	0.1695
Echinococcus multilocularis	tubulin beta 1 chain	0.0068	0.3394	0.3049
Loa Loa (eye worm)	beta-tubulin	0.0068	0.3394	0.3394
Toxoplasma gondii	alpha-tubulin I, putative	0.0055	0.2106	0.5558
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Trypanosoma brucei	alpha tubulin	0.0055	0.2106	0.1695
Trypanosoma cruzi	alpha tubulin, putative	0.0055	0.2106	0.1695
Echinococcus granulosus	tubulin alpha chain	0.0055	0.2106	0.1695
Trypanosoma brucei	alpha tubulin	0.0055	0.2106	0.1695
Loa Loa (eye worm)	tubulin beta-1 chain	0.0068	0.3394	0.3394
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0055	0.2106	0.1695
Giardia lamblia	Beta tubulin	0.0068	0.3394	1
Leishmania major	beta tubulin	0.0068	0.3394	0.3049
Echinococcus granulosus	Tubulin beta 2C chain	0.0068	0.3394	0.3049
Giardia lamblia	Alpha-tubulin	0.0055	0.2106	0.5558
Echinococcus multilocularis	tubulin alpha 3 chain	0.0055	0.2106	0.1695
Echinococcus granulosus	lipoxygenase domain containing protein	0.0039	0.054	0.0047
Giardia lamblia	Alpha-tubulin	0.0055	0.2106	0.5558
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0136	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 1936 uM	Inhibition of angiotensin I phosphorylation catalyzed by the protein-tyrosine kinase p56 lck partially purified from bovine thymus.	ChEMBL.	No reference

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: 205705

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 108959