TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 517.346 | Formula: C21H25FIN3O3
H donors: 2 H acceptors: 2 LogP: 3.53 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCN(CCNC(=O)c1cc([131I])c(cc1OC)NC(=O)c1ccc(cc1)F)CC
InChi: 1S/C21H25FIN3O3/c1-4-26(5-2)11-10-24-21(28)16-12-17(23)18(13-19(16)29-3)25-20(27)14-6-8-15(22)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,28)(H,25,27)/i23+4
InChiKey: UPRRZQGAQRAODM-AWUWEVMDSA-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
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0059	0.3221	0.3221
Trichomonas vaginalis	conserved hypothetical protein	0.0059	0.3221	0.7818
Echinococcus granulosus	Tubulin beta 2C chain	0.0046	0.2173	0.1432
Trichomonas vaginalis	tubulin gamma chain, putative	0.003	0.0865	0.0055
Echinococcus granulosus	tubulin alpha chain	0.0046	0.22	0.1461
Leishmania major	alpha tubulin	0.0046	0.22	0.1461
Giardia lamblia	Beta tubulin	0.0046	0.2173	0.4334
Schistosoma mansoni	tubulin subunit beta	0.0046	0.2173	0.1432
Schistosoma mansoni	tubulin subunit alpha	0.0046	0.22	0.1461
Leishmania major	beta tubulin	0.0046	0.2173	0.1432
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0067	0.3883	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1163	0.1163
Leishmania major	alpha tubulin	0.0046	0.22	0.1461
Loa Loa (eye worm)	tubulin alpha chain	0.0046	0.22	0.22
Leishmania major	alpha tubulin	0.0046	0.22	0.1461
Echinococcus granulosus	Protein patched homolog 1	0.0059	0.3221	0.2579
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0143	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0046	0.2173	0.1432
Toxoplasma gondii	alpha tubulin TUBA1	0.0046	0.22	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0046	0.22	0.1461
Echinococcus multilocularis	tubulin alpha 3 chain	0.0046	0.22	0.1461
Echinococcus granulosus	Tubulin beta 2C chain	0.0046	0.2173	0.1432
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0143	1	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0059	0.3221	0.2579
Entamoeba histolytica	tubulin family protein	0.0046	0.2173	0.9798
Echinococcus granulosus	Tubulin beta 2C chain	0.0046	0.2173	0.1432
Schistosoma mansoni	tubulin subunit beta	0.0046	0.2173	0.1432
Trichomonas vaginalis	tubulin alpha chain, putative	0.003	0.0865	0.0055
Giardia lamblia	Alpha-tubulin	0.0046	0.22	0.4423
Loa Loa (eye worm)	tubulin beta-4 chain	0.0046	0.2173	0.2173
Brugia malayi	Tubulin gamma chain	0.003	0.0865	0.0865
Echinococcus multilocularis	peroxisome assembly protein 26	0.0046	0.22	0.1461
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0143	1	1
Leishmania major	beta tubulin	0.0046	0.2173	0.1432
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0059	0.3221	0.2579
Toxoplasma gondii	beta-1 tubulin, putative	0.0046	0.2173	0.9798
Trichomonas vaginalis	tubulin beta chain, putative	0.0046	0.22	0.4454
Loa Loa (eye worm)	tubulin gamma chain	0.003	0.0865	0.0865
Leishmania major	beta tubulin	0.0046	0.2173	0.1432
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0033	0.1134	0.1134
Echinococcus multilocularis	Tubulin beta 2C chain	0.0046	0.2173	0.1432
Echinococcus granulosus	tubulin alpha 1C chain	0.0046	0.22	0.1461
Entamoeba histolytica	tubulin alpha-1 chain	0.0046	0.22	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0046	0.22	0.1461
Echinococcus multilocularis	tubulin alpha 1C chain	0.0046	0.22	0.1461
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0848	0.0848
Loa Loa (eye worm)	hypothetical protein	0.0059	0.3221	0.3221
Echinococcus granulosus	alpha tubulin	0.0046	0.22	0.1461
Brugia malayi	tubulin alpha chain - mouse	0.0046	0.22	0.22
Echinococcus multilocularis	Tubulin beta 2C chain	0.0046	0.2173	0.1432
Leishmania major	beta tubulin	0.0046	0.2173	0.1432
Leishmania major	beta tubulin	0.0046	0.2173	0.1432
Leishmania major	beta tubulin	0.0046	0.2173	0.1432
Echinococcus granulosus	Tubulin beta 2C chain	0.0046	0.2173	0.1432
Leishmania major	beta tubulin	0.0046	0.2173	0.1432
Echinococcus granulosus	tubulin alpha chain	0.0046	0.22	0.1461
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0046	0.22	0.4454
Echinococcus multilocularis	tubulin alpha chain	0.0046	0.22	0.1461
Brugia malayi	tubulin alpha-2 chain	0.0046	0.22	0.22
Echinococcus granulosus	tubulin alpha 3 chain	0.0046	0.22	0.1461
Trichomonas vaginalis	tubulin gamma chain, putative	0.0046	0.2173	0.4365
Loa Loa (eye worm)	beta-tubulin	0.0046	0.2173	0.2173
Echinococcus multilocularis	tubulin subunit TubB	0.0046	0.22	0.1461
Echinococcus granulosus	tubulin alpha chain	0.0046	0.22	0.1461
Trypanosoma brucei	beta tubulin	0.0046	0.2173	0.1432
Leishmania major	alpha tubulin	0.0046	0.22	0.1461
Toxoplasma gondii	beta-tubulin, putative	0.0046	0.2173	0.9798
Echinococcus multilocularis	tubulin beta 1 chain	0.0046	0.2173	0.1432
Giardia lamblia	Alpha-tubulin	0.0046	0.22	0.4423
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0033	0.1134	0.1134
Trichomonas vaginalis	tubulin beta chain, putative	0.0046	0.22	0.4454
Leishmania major	beta tubulin	0.0046	0.2173	0.1432
Schistosoma mansoni	tubulin subunit beta	0.0046	0.2173	0.1432
Echinococcus multilocularis	Tubulin beta 2C chain	0.0046	0.2173	0.1432
Echinococcus granulosus	tubulin alpha chain	0.0046	0.22	0.1461
Loa Loa (eye worm)	tubulin beta-1 chain	0.0046	0.2173	0.2173
Echinococcus multilocularis	beta tubulin	0.0046	0.2173	0.1432
Echinococcus granulosus	Tubulin alpha 1 chain	0.0046	0.22	0.1461
Trichomonas vaginalis	tubulin beta chain, putative	0.0046	0.22	0.4454
Echinococcus multilocularis	tubulin alpha chain	0.0046	0.22	0.1461
Loa Loa (eye worm)	hypothetical protein	0.0046	0.22	0.22
Loa Loa (eye worm)	alpha-tubulin	0.0046	0.22	0.22
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0143	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0046	0.22	0.1461
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0067	0.3883	1
Giardia lamblia	Beta tubulin	0.0046	0.2173	0.4334
Loa Loa (eye worm)	tubulin alpha 2	0.0033	0.1163	0.1163
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0046	0.2173	0.4365
Schistosoma mansoni	tubulin subunit alpha	0.0046	0.22	0.1461
Leishmania major	beta tubulin	0.0046	0.2173	0.1432
Schistosoma mansoni	alpha tubulin	0.0046	0.22	0.1461
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0143	1	1
Echinococcus multilocularis	tubulin subunit beta	0.0046	0.2173	0.1432
Onchocerca volvulus		0.0033	0.1134	1
Leishmania major	alpha tubulin	0.0046	0.22	0.1461
Toxoplasma gondii	alpha-tubulin I, putative	0.0046	0.22	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0046	0.22	0.22
Trichomonas vaginalis	tubulin gamma chain, putative	0.003	0.0865	0.0055
Leishmania major	beta tubulin	0.0046	0.2173	0.1432
Echinococcus granulosus	Tubulin beta 2C chain	0.0046	0.2173	0.1432
Schistosoma mansoni	alpha tubulin	0.0046	0.22	0.1461
Onchocerca volvulus		0.0033	0.1134	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0046	0.2173	0.4365
Trypanosoma brucei	beta tubulin	0.0046	0.2173	0.1432
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0067	0.3883	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0046	0.22	0.4454
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0143	1	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0059	0.3221	0.2579
Leishmania major	beta tubulin	0.0046	0.2173	0.1432
Trypanosoma brucei	alpha tubulin	0.0046	0.22	0.1461
Plasmodium falciparum	tubulin beta chain	0.0046	0.2173	0.9798
Trypanosoma brucei	alpha tubulin	0.0046	0.22	0.1461
Schistosoma mansoni	alpha tubulin	0.0046	0.22	0.1461
Loa Loa (eye worm)	alpha-tubulin	0.0046	0.22	0.22
Loa Loa (eye worm)	tubulin beta-2A chain	0.0046	0.2173	0.2173
Echinococcus multilocularis	hypothetical protein	0.0046	0.22	0.1461
Echinococcus multilocularis	tubulin alpha chain	0.0046	0.22	0.1461
Trypanosoma brucei	beta tubulin	0.0046	0.2173	0.1432
Echinococcus granulosus	tubulin subunit beta	0.0046	0.2173	0.1432
Brugia malayi	alpha-tubulin	0.0046	0.22	0.22
Echinococcus multilocularis	sterol regulatory element binding protein	0.0059	0.3221	0.2579
Brugia malayi	Tubulin alpha-2 chain	0.0046	0.22	0.22
Echinococcus granulosus	Tubulin alpha 1 chain	0.0046	0.22	0.1461
Echinococcus granulosus	Tubulin alpha 1 chain	0.0046	0.22	0.1461
Loa Loa (eye worm)	tubulin alpha 2	0.0033	0.1163	0.1163
Loa Loa (eye worm)	hypothetical protein	0.0143	1	1
Trypanosoma brucei	alpha tubulin	0.0046	0.22	0.1461
Plasmodium vivax	tubulin alpha chain, putative	0.0046	0.22	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0046	0.2173	0.1432
Echinococcus granulosus	tubulin beta 4A class IVa	0.0046	0.2173	0.1432
Echinococcus multilocularis	tubulin alpha chain	0.0046	0.22	0.1461
Brugia malayi	beta-tubulin, identical	0.0046	0.2173	0.2173
Plasmodium vivax	tubulin beta chain, putative	0.0046	0.2173	0.9798
Echinococcus granulosus	beta tubulin	0.0046	0.2173	0.1432
Leishmania major	alpha tubulin	0.0046	0.22	0.1461
Loa Loa (eye worm)	BEN-1 protein	0.0046	0.2173	0.2173
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0067	0.3883	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0046	0.2173	0.4365
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0046	0.22	0.1461
Onchocerca volvulus		0.0033	0.1134	1
Leishmania major	alpha tubulin	0.0046	0.22	0.1461
Echinococcus granulosus	tubulin subunit TubB	0.0046	0.22	0.1461
Echinococcus multilocularis	protein dispatched 1	0.0059	0.3221	0.2579
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1134	0.1134
Brugia malayi	CHE-14 protein	0.0059	0.3221	0.3221
Schistosoma mansoni	tubulin subunit alpha	0.0046	0.22	0.1461
Entamoeba histolytica	tubulin family protein	0.0046	0.2173	0.9798
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0033	0.1163	0.1163
Giardia lamblia	Beta tubulin	0.0046	0.2173	0.4334
Leishmania major	beta tubulin	0.0046	0.2173	0.1432
Onchocerca volvulus		0.0033	0.1134	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0046	0.2173	0.4365
Echinococcus multilocularis	Tubulin beta 2C chain	0.0046	0.2173	0.1432
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0143	1	0.5
Onchocerca volvulus		0.0033	0.1134	1
Schistosoma mansoni	tubulin subunit beta	0.0046	0.2173	0.1432
Schistosoma mansoni	patched 1	0.0059	0.3221	0.2579
Echinococcus granulosus	tubulin alpha chain	0.0046	0.22	0.1461
Leishmania major	alpha tubulin	0.0046	0.22	0.1461
Echinococcus multilocularis	beta tubulin	0.0046	0.2173	0.1432
Loa Loa (eye worm)	tubulin alpha chain	0.0046	0.22	0.22
Trichomonas vaginalis	tubulin beta chain, putative	0.0046	0.22	0.4454
Onchocerca volvulus		0.0033	0.1134	1
Onchocerca volvulus		0.0033	0.1134	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0046	0.22	0.1461
Schistosoma mansoni	tubulin subunit beta	0.0046	0.2173	0.1432
Echinococcus granulosus	sterol regulatory element binding protein	0.0059	0.3221	0.2579
Onchocerca volvulus		0.0033	0.1134	1
Echinococcus granulosus	peroxisome assembly protein 26	0.0046	0.22	0.1461
Brugia malayi	Tubulin alpha chain	0.0046	0.22	0.22
Plasmodium vivax	tubulin alpha chain, putative	0.0046	0.22	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0046	0.22	0.4454
Trypanosoma brucei	alpha tubulin	0.0046	0.22	0.1461
Leishmania major	alpha tubulin	0.0046	0.22	0.1461
Leishmania major	beta tubulin	0.0046	0.2173	0.1432
Leishmania major	alpha tubulin	0.0046	0.22	0.1461
Leishmania major	beta tubulin	0.0046	0.2173	0.1432
Plasmodium falciparum	alpha tubulin 1	0.0046	0.22	1
Leishmania major	alpha tubulin	0.0046	0.22	0.1461
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0033	0.1134	0.1134
Leishmania major	beta tubulin	0.0046	0.2173	0.1432
Trichomonas vaginalis	tubulin beta chain, putative	0.0046	0.22	0.4454
Entamoeba histolytica	tubulin alpha chain, putative	0.0046	0.22	1
Echinococcus multilocularis	protein patched	0.0059	0.3221	0.2579
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0143	1	1
Leishmania major	beta tubulin	0.0046	0.2173	0.1432
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0033	0.1163	0.1036
Trypanosoma cruzi	beta tubulin, putative	0.0046	0.2173	0.1432
Toxoplasma gondii	beta tubulin	0.0046	0.2173	0.9798
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0046	0.22	0.4454
Brugia malayi	Tubulin alpha-2 chain	0.0046	0.22	0.22
Echinococcus granulosus	tubulin beta 1 chain	0.0046	0.2173	0.1432
Loa Loa (eye worm)	tubulin beta chain	0.0046	0.2173	0.2173
Echinococcus multilocularis	tubulin alpha chain	0.0046	0.22	0.1461
Brugia malayi	Tubulin beta-1 chain	0.0046	0.2173	0.2173
Trichomonas vaginalis	tubulin, putative	0.0046	0.2173	0.4365
Trypanosoma cruzi	alpha tubulin, putative	0.0046	0.22	0.1461
Schistosoma mansoni	tubulin subunit beta	0.0046	0.2173	0.1432
Leishmania major	beta tubulin	0.0046	0.2173	0.1432
Echinococcus granulosus	beta tubulin	0.0046	0.2173	0.1432
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0033	0.1134	0.1134
Leishmania major	alpha tubulin	0.0046	0.22	0.1461
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0046	0.22	0.1461
Loa Loa (eye worm)	BEN-1 protein	0.0046	0.2173	0.2173
Echinococcus multilocularis	tubulin alpha 3 chain	0.0046	0.22	0.1461
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0029	0.0848	0.0848
Trypanosoma brucei	beta tubulin	0.0046	0.2173	0.1432
Plasmodium falciparum	alpha tubulin 2	0.0046	0.22	1
Leishmania major	beta tubulin	0.0046	0.2173	0.1432

Activities

No activities found for this compound.

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: CHEMBL2107346

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 1694306