TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 307.3 | Formula: C11H21N3O7
H donors: 4 H acceptors: 5 LogP: -0.89 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCN(C(=O)N[C@H]1[C@@H](OC)O[C@@H]([C@H]([C@@H]1O)O)CO)N=O
InChi: 1S/C11H21N3O7/c1-3-4-14(13-19)11(18)12-7-9(17)8(16)6(5-15)21-10(7)20-2/h6-10,15-17H,3-5H2,1-2H3,(H,12,18)/t6-,7-,8-,9-,10+/m1/s1
InChiKey: MYDNBULWGCBGCP-IGORNWKESA-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 subunit TubB	0.0251	0.7605	0.7605
Echinococcus granulosus	tubulin beta 1 chain	0.0314	1	1
Echinococcus granulosus	tubulin alpha chain	0.0251	0.7605	0.7605
Echinococcus multilocularis	tubulin alpha 3 chain	0.0251	0.7605	0.7605
Echinococcus granulosus	beta tubulin	0.0314	1	1
Leishmania major	alpha tubulin	0.0251	0.7605	0.7363
Trichomonas vaginalis	tubulin gamma chain, putative	0.0314	1	1
Schistosoma mansoni	hypothetical protein	0.0194	0.5412	0.5412
Loa Loa (eye worm)	BEN-1 protein	0.0314	1	1
Toxoplasma gondii	beta-tubulin, putative	0.0314	1	1
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0175	0.4686	0.4686
Brugia malayi	alpha-tubulin	0.0251	0.7605	0.7605
Echinococcus multilocularis	hypothetical protein	0.0251	0.7605	0.7605
Schistosoma mansoni	tubulin subunit beta	0.0314	1	1
Mycobacterium ulcerans	cell division protein FtsZ	0.0076	0.0918	0.5
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0251	0.7605	0.7605
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0251	0.7605	0.7605
Trypanosoma brucei	beta tubulin	0.0314	1	1
Schistosoma mansoni	tubulin subunit beta	0.0314	1	1
Leishmania major	gamma-tubulin	0.0176	0.4721	0.4188
Loa Loa (eye worm)	tubulin alpha 2	0.0175	0.4686	0.4686
Trichomonas vaginalis	tubulin beta chain, putative	0.0251	0.7605	0.7363
Plasmodium vivax	tubulin gamma chain, putative	0.0176	0.4721	0.4188
Trypanosoma brucei	epsilon tubulin	0.0176	0.4721	0.4188
Brugia malayi	Tubulin gamma chain	0.0176	0.4721	0.4721
Echinococcus multilocularis	Tubulin beta 2C chain	0.0314	1	1
Echinococcus multilocularis	tubulin delta chain	0.0076	0.0918	0.0918
Toxoplasma gondii	alpha tubulin TUBA1	0.0251	0.7605	0.7363
Brugia malayi	tubulin alpha chain - mouse	0.0251	0.7605	0.7605
Leishmania major	beta tubulin	0.0314	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0176	0.4721	0.4188
Leishmania major	beta tubulin	0.0314	1	1
Leishmania major	beta tubulin	0.0314	1	1
Giardia lamblia	Alpha-tubulin	0.0251	0.7605	0.7363
Echinococcus granulosus	tubulin alpha chain	0.0251	0.7605	0.7605
Echinococcus multilocularis	peroxisome assembly protein 26	0.0251	0.7605	0.7605
Schistosoma mansoni	alpha tubulin	0.0251	0.7605	0.7605
Plasmodium falciparum	alpha tubulin 2	0.0251	0.7605	0.7363
Leishmania major	beta tubulin	0.0314	1	1
Leishmania major	beta tubulin	0.0314	1	1
Echinococcus granulosus	peroxisome assembly protein 26	0.0251	0.7605	0.7605
Leishmania major	alpha tubulin	0.0251	0.7605	0.7363
Trypanosoma cruzi	alpha tubulin, putative	0.0251	0.7605	0.7363
Schistosoma mansoni	tubulin subunit beta	0.0076	0.0918	0.0918
Schistosoma mansoni	tubulin subunit epsilon	0.0176	0.4721	0.4721
Echinococcus granulosus	geminin	0.0194	0.5412	0.5412
Schistosoma mansoni	tubulin subunit beta	0.0314	1	1
Echinococcus granulosus	tubulin alpha chain	0.0251	0.7605	0.7605
Leishmania major	beta tubulin	0.0314	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0251	0.7605	0.7363
Leishmania major	alpha tubulin	0.0251	0.7605	0.7363
Leishmania major	alpha tubulin	0.0251	0.7605	0.7363
Echinococcus multilocularis	Tubulin beta 2C chain	0.0314	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0251	0.7605	0.7605
Leishmania major	alpha tubulin	0.0251	0.7605	0.7363
Plasmodium falciparum	tubulin beta chain	0.0314	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0314	1	1
Loa Loa (eye worm)	tubulin gamma chain	0.0176	0.4721	0.4721
Echinococcus granulosus	Tubulin beta 2C chain	0.0314	1	1
Leishmania major	alpha tubulin	0.0251	0.7605	0.7363
Trypanosoma brucei	epsilon tubulin	0.0176	0.4721	0.4188
Schistosoma mansoni	alpha tubulin	0.0251	0.7605	0.7605
Treponema pallidum	cell division protein FtsZ	0.0076	0.0918	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0251	0.7605	0.7363
Giardia lamblia	Gamma tubulin	0.0176	0.4721	0.4188
Echinococcus granulosus	Tubulin alpha 1 chain	0.0251	0.7605	0.7605
Trichomonas vaginalis	tubulin beta chain, putative	0.0099	0.1802	0.0974
Trypanosoma brucei	tubulin gamma chain	0.0176	0.4721	0.4188
Plasmodium vivax	tubulin alpha chain, putative	0.0251	0.7605	0.7363
Brugia malayi	Tubulin alpha-2 chain	0.0251	0.7605	0.7605
Echinococcus granulosus	tubulin gamma 1 chain	0.0176	0.4721	0.4721
Echinococcus multilocularis	beta tubulin	0.0314	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0251	0.7605	0.7605
Echinococcus multilocularis	geminin	0.0194	0.5412	0.5412
Loa Loa (eye worm)	BEN-1 protein	0.0314	1	1
Echinococcus granulosus	tubulin alpha chain	0.0251	0.7605	0.7605
Trichomonas vaginalis	tubulin, putative	0.0099	0.1802	0.0974
Schistosoma mansoni	tubulin subunit beta	0.0314	1	1
Echinococcus granulosus	tubulin alpha chain	0.0251	0.7605	0.7605
Trichomonas vaginalis	tubulin beta chain, putative	0.0251	0.7605	0.7363
Toxoplasma gondii	beta tubulin	0.0314	1	1
Leishmania major	alpha tubulin	0.0251	0.7605	0.7363
Leishmania major	beta tubulin	0.0314	1	1
Brugia malayi	Tubulin alpha chain	0.0076	0.0918	0.0918
Entamoeba histolytica	tubulin family protein	0.0314	1	1
Giardia lamblia	Alpha-tubulin	0.0251	0.7605	0.7363
Leishmania major	beta tubulin	0.0314	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0251	0.7605	0.7605
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0251	0.7605	0.7605
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0251	0.7605	0.7363
Giardia lamblia	Beta tubulin	0.0314	1	1
Echinococcus granulosus	beta tubulin	0.0314	1	1
Schistosoma mansoni	hypothetical protein	0.0194	0.5412	0.5412
Echinococcus multilocularis	tubulin alpha	0.0176	0.4721	0.4721
Plasmodium vivax	tubulin alpha chain, putative	0.0251	0.7605	0.7363
Plasmodium vivax	tubulin beta chain, putative	0.0314	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0176	0.4721	0.4188
Schistosoma mansoni	tubulin subunit alpha	0.0076	0.0918	0.0918
Leishmania major	epsilon tubulin, putative	0.0176	0.4721	0.4188
Echinococcus granulosus	Tubulin alpha 1 chain	0.0251	0.7605	0.7605
Loa Loa (eye worm)	tubulin beta-1 chain	0.0314	1	1
Leishmania major	alpha tubulin	0.0251	0.7605	0.7363
Trypanosoma cruzi	tubulin gamma chain	0.0176	0.4721	0.4188
Echinococcus multilocularis	tubulin epsilon chain	0.0176	0.4721	0.4721
Trypanosoma brucei	alpha tubulin, putative	0.0099	0.1802	0.0974
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0314	1	1
Mycobacterium tuberculosis	Cell division protein FtsZ	0.0076	0.0918	0.5
Echinococcus multilocularis	tubulin subunit beta	0.0314	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0314	1	1
Trypanosoma brucei	alpha tubulin	0.0251	0.7605	0.7363
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0251	0.7605	0.7363
Echinococcus granulosus	tubulin beta 4A class IVa	0.0314	1	1
Trypanosoma brucei	alpha tubulin	0.0251	0.7605	0.7363
Giardia lamblia	Beta tubulin	0.0314	1	1
Brugia malayi	Tubulin beta chain	0.0099	0.1802	0.1802
Echinococcus granulosus	tubulin alpha 3 chain	0.0251	0.7605	0.7605
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0176	0.4721	0.4188
Loa Loa (eye worm)	beta-tubulin	0.0314	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0075	0.0883	0.0883
Leishmania major	beta tubulin	0.0314	1	1
Echinococcus granulosus	tubulin alpha	0.0176	0.4721	0.4721
Brugia malayi	Tubulin beta chain	0.0076	0.0918	0.0918
Entamoeba histolytica	tubulin alpha chain, putative	0.0251	0.7605	0.5463
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0251	0.7605	0.7605
Leishmania major	beta tubulin	0.0314	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0152	0.3801	0.3175
Trichomonas vaginalis	tubulin beta chain, putative	0.0251	0.7605	0.7363
Leishmania major	alpha tubulin	0.0251	0.7605	0.7363
Echinococcus multilocularis	tubulin alpha 1C chain	0.0251	0.7605	0.7605
Loa Loa (eye worm)	alpha-tubulin	0.0251	0.7605	0.7605
Brugia malayi	Cell division protein ftsZ	0.0076	0.0918	0.0918
Loa Loa (eye worm)	tubulin beta chain	0.0076	0.0918	0.0918
Echinococcus multilocularis	tubulin alpha chain	0.0251	0.7605	0.7605
Schistosoma mansoni	tubulin subunit delta	0.0076	0.0918	0.0918
Echinococcus multilocularis	Tubulin beta 2C chain	0.0314	1	1
Echinococcus granulosus	tubulin subunit beta	0.0314	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0251	0.7605	0.7605
Echinococcus multilocularis	tubulin subunit TubB	0.0251	0.7605	0.7605
Toxoplasma gondii	beta-1 tubulin, putative	0.0314	1	1
Leishmania major	beta tubulin	0.0314	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0251	0.7605	0.7605
Trypanosoma brucei	epsilon tubulin	0.0176	0.4721	0.4188
Trypanosoma brucei	beta tubulin	0.0314	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0251	0.7605	0.7605
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0099	0.1802	0.0974
Schistosoma mansoni	tubulin subunit gamma	0.0176	0.4721	0.4721
Plasmodium vivax	tubulin epsilon chain, putative	0.0176	0.4721	0.4188
Loa Loa (eye worm)	hypothetical protein	0.0251	0.7605	0.7605
Brugia malayi	beta-tubulin, identical	0.0314	1	1
Leishmania major	beta tubulin	0.0314	1	1
Onchocerca volvulus		0.0099	0.1802	0.5
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsZ	0.0076	0.0918	0.5
Leishmania major	beta tubulin	0.0314	1	1
Schistosoma mansoni	tubulin subunit beta	0.0314	1	1
Plasmodium falciparum	tubulin epsilon chain, putative	0.0176	0.4721	0.4188
Echinococcus multilocularis	tubulin gamma 1 chain	0.0176	0.4721	0.4721
Echinococcus multilocularis	Tubulin beta 2C chain	0.0314	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0251	0.7605	0.7605
Trichomonas vaginalis	tubulin, putative	0.0314	1	1
Toxoplasma gondii	alpha-tubulin I, putative	0.0251	0.7605	0.7363
Leishmania major	alpha tubulin	0.0251	0.7605	0.7363
Brugia malayi	Tubulin alpha-2 chain	0.0251	0.7605	0.7605
Loa Loa (eye worm)	tubulin alpha 2	0.0175	0.4686	0.4686
Trypanosoma brucei	beta tubulin	0.0176	0.4721	0.4188
Brugia malayi	tubulin alpha-2 chain	0.0251	0.7605	0.7605
Leishmania major	alpha tubulin	0.0251	0.7605	0.7363
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0314	1	1
Echinococcus multilocularis	beta tubulin	0.0314	1	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0314	1	1
Trypanosoma brucei	alpha tubulin	0.0251	0.7605	0.7363
Echinococcus granulosus	tubulin alpha 1C chain	0.0251	0.7605	0.7605
Echinococcus granulosus	Tubulin beta 2C chain	0.0314	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0251	0.7605	0.7605
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0152	0.3801	0.3801
Trypanosoma brucei	alpha tubulin	0.0251	0.7605	0.7363
Schistosoma mansoni	tubulin subunit alpha	0.0251	0.7605	0.7605
Schistosoma mansoni	tubulin subunit alpha	0.0251	0.7605	0.7605
Echinococcus multilocularis	tubulin alpha chain	0.0251	0.7605	0.7605
Loa Loa (eye worm)	hypothetical protein	0.0175	0.4686	0.4686
Trypanosoma brucei	beta tubulin	0.0314	1	1
Trypanosoma cruzi	epsilon tubulin, putative	0.0176	0.4721	0.4188
Schistosoma mansoni	tubulin subunit beta	0.0314	1	1
Leishmania major	beta tubulin	0.0314	1	1
Schistosoma mansoni	alpha tubulin	0.0251	0.7605	0.7605
Loa Loa (eye worm)	tubulin beta-4 chain	0.0314	1	1
Leishmania major	beta tubulin	0.0314	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0251	0.7605	0.7605
Trichomonas vaginalis	tubulin alpha chain, putative	0.0099	0.1802	0.0974
Leishmania major	beta tubulin	0.0314	1	1
Loa Loa (eye worm)	hypothetical protein	0.0152	0.3801	0.3801
Echinococcus granulosus	Tubulin beta 2C chain	0.0314	1	1
Leishmania major	alpha tubulin	0.0251	0.7605	0.7363
Loa Loa (eye worm)	tubulin alpha chain	0.0251	0.7605	0.7605
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0175	0.4686	0.4149
Trypanosoma brucei	beta tubulin	0.0314	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0314	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0251	0.7605	0.7363
Loa Loa (eye worm)	alpha-tubulin	0.0251	0.7605	0.7605
Trichomonas vaginalis	tubulin beta chain, putative	0.0251	0.7605	0.7363
Loa Loa (eye worm)	tubulin beta chain	0.0314	1	1
Plasmodium falciparum	tubulin gamma chain	0.0176	0.4721	0.4188
Trichomonas vaginalis	tubulin, putative	0.0099	0.1802	0.0974
Echinococcus granulosus	Tubulin beta 2C chain	0.0314	1	1
Leishmania major	beta tubulin	0.0314	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0314	1	1
Trypanosoma cruzi	epsilon tubulin, putative	0.0176	0.4721	0.4188
Mycobacterium leprae	cell division protein FtsZ	0.0076	0.0918	0.5
Giardia lamblia	Beta tubulin	0.0314	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0314	1	1
Trypanosoma cruzi	beta tubulin, putative	0.0314	1	1
Echinococcus granulosus	tubulin epsilon chain	0.0176	0.4721	0.4721
Trichomonas vaginalis	tubulin alpha chain, putative	0.0314	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0099	0.1802	0.0974
Entamoeba histolytica	tubulin family protein	0.0314	1	1
Echinococcus granulosus	tubulin delta chain	0.0076	0.0918	0.0918
Trichomonas vaginalis	tubulin gamma chain, putative	0.0176	0.4721	0.4188
Trichomonas vaginalis	tubulin alpha chain, putative	0.0099	0.1802	0.0974
Entamoeba histolytica	tubulin alpha-1 chain	0.0251	0.7605	0.5463
Brugia malayi	Tubulin alpha chain	0.0251	0.7605	0.7605
Leishmania major	beta tubulin	0.0314	1	1
Plasmodium falciparum	alpha tubulin 1	0.0251	0.7605	0.7363
Echinococcus granulosus	alpha tubulin	0.0251	0.7605	0.7605
Echinococcus granulosus	Tubulin alpha 1 chain	0.0251	0.7605	0.7605

Activities

Activity type	Activity value	Assay description	Source	Reference
T/C (functional)	= 61 %	Antitumor activity against mouse EAC allografted in ICR mouse assessed as tumor growth at 125 mg/kg, ip qd for 5 days measured on day 7 relative to control	ChEMBL.	133244

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: CHEMBL3278568

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 1915504