TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 566.597 | Formula: C27H38N2O11
H donors: 5 H acceptors: 10 LogP: -3.24 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)O.CCCC(c1ccccc1)OCCN1CCN(CC1)CCC(=O)O
InChi: 1S/C19H30N2O3.2C4H4O4/c1-2-6-18(17-7-4-3-5-8-17)24-16-15-21-13-11-20(12-14-21)10-9-19(22)23;2*5-3(6)1-2-4(7)8/h3-5,7-8,18H,2,6,9-16H2,1H3,(H,22,23);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChiKey: DVDKKYGYPMOIBT-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
Trichomonas vaginalis	tubulin beta chain, putative	0.0018	1	1
Leishmania major	alpha tubulin	0.0018	1	1
Echinococcus granulosus	tubulin subunit TubB	0.0018	1	1
Echinococcus multilocularis	peroxisome assembly protein 26	0.0018	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.3752	0.3752
Schistosoma mansoni	tubulin subunit alpha	0.0018	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3752	0.3752
Leishmania major	alpha tubulin	0.0018	1	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0018	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.3752	0.2718
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.3752	0.2718
Plasmodium falciparum	alpha tubulin 2	0.0018	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.3752	0.2718
Trypanosoma brucei	alpha tubulin	0.0018	1	1
Brugia malayi	ecdysteroid receptor	0.0012	0.3752	0.2718
Toxoplasma gondii	alpha tubulin TUBA1	0.0018	1	1
Leishmania major	alpha tubulin	0.0018	1	1
Echinococcus granulosus	tubulin alpha chain	0.0018	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.3752	0.2718
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.3752	0.3752
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.3752	0.2718
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3752	0.3752
Echinococcus multilocularis	tubulin alpha 3 chain	0.0018	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.3752	0.3752
Brugia malayi	nuclear hormone receptor	0.0012	0.3752	0.2718
Echinococcus multilocularis	tubulin alpha chain	0.0018	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0018	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.3752	0.2718
Leishmania major	alpha tubulin	0.0018	1	1
Loa Loa (eye worm)	beta-tubulin	0.001	0.142	0.142
Echinococcus granulosus	tubulin alpha chain	0.0018	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0018	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0014	0.5658	0.5658
Loa Loa (eye worm)	alpha-tubulin	0.0018	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.3752	0.2718
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.3752	0.2718
Echinococcus granulosus	tubulin alpha chain	0.0018	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.3752	0.5
Loa Loa (eye worm)	tubulin beta-4 chain	0.001	0.142	0.142
Plasmodium vivax	tubulin alpha chain, putative	0.0018	1	1
Brugia malayi	steroid hormone receptor	0.0012	0.3752	0.2718
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.3752	0.2718
Echinococcus granulosus	alpha tubulin	0.0018	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.3752	0.2718
Giardia lamblia	Alpha-tubulin	0.0018	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0018	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0014	0.5658	0.5658
Echinococcus multilocularis	tubulin alpha chain	0.0018	1	1
Leishmania major	alpha tubulin	0.0018	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.3752	0.2718
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0014	0.5658	0.494
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.3752	0.2718
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.3752	0.2718
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.3752	0.2718
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3752	0.3752
Echinococcus granulosus	tubulin alpha chain	0.0018	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.3752	0.2718
Trypanosoma brucei	alpha tubulin	0.0018	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.3752	0.2718
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.3752	0.3752
Schistosoma mansoni	alpha tubulin	0.0018	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.3752	0.2718
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.3752	0.2718
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.3752	0.2718
Echinococcus granulosus	Tubulin alpha 1 chain	0.0018	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.3752	0.2718
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3752	0.3752
Echinococcus granulosus	Tubulin alpha 1 chain	0.0018	1	1
Toxoplasma gondii	alpha-tubulin I, putative	0.0018	1	1
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0013	0.4342	0.4342
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.3752	0.2718
Echinococcus granulosus	tubulin alpha 3 chain	0.0018	1	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.5658	0.5658
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.3752	0.2718
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0018	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.3752	0.2718
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3752	0.3752
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0018	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0018	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0018	1	1
Brugia malayi	Tubulin alpha chain	0.0018	1	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.001	0.142	0.142
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.3752	0.3752
Loa Loa (eye worm)	alpha-tubulin	0.0018	1	1
Loa Loa (eye worm)	tubulin beta chain	0.001	0.142	0.142
Plasmodium vivax	tubulin alpha chain, putative	0.0018	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0018	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.3752	0.2718
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.3752	0.5
Loa Loa (eye worm)	tubulin beta-2A chain	0.001	0.142	0.142
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0018	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.3752	0.2718
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0018	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.3752	0.2718
Leishmania major	alpha tubulin	0.0018	1	1
Brugia malayi	alpha-tubulin	0.0018	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0018	1	1
Leishmania major	alpha tubulin	0.0018	1	1
Trypanosoma cruzi	alpha tubulin, putative	0.0018	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0018	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0018	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.3752	0.2718
Echinococcus granulosus	peroxisome assembly protein 26	0.0018	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0018	1	1
Trypanosoma brucei	alpha tubulin	0.0018	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.3752	0.2718
Giardia lamblia	Alpha-tubulin	0.0018	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3752	0.3752
Brugia malayi	nuclear receptor NHR-88	0.0012	0.3752	0.2718
Echinococcus granulosus	tubulin alpha 1C chain	0.0018	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3752	0.3752
Loa Loa (eye worm)	hypothetical protein	0.0018	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.3752	0.2718
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.3752	0.2718
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.3752	0.5
Echinococcus granulosus	tubulin alpha 1C chain	0.0018	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0018	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.3752	0.3752
Leishmania major	alpha tubulin	0.0018	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.3752	0.2718
Echinococcus multilocularis	hypothetical protein	0.0018	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0018	1	1
Leishmania major	alpha tubulin	0.0018	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.3752	0.2718
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0013	0.4342	0.3406
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.3752	0.2718
Echinococcus multilocularis	tubulin subunit TubB	0.0018	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.3752	0.2718
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3752	0.3752
Leishmania major	alpha tubulin	0.0018	1	1
Schistosoma mansoni	alpha tubulin	0.0018	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.3752	0.2718
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0018	1	1
Loa Loa (eye worm)	BEN-1 protein	0.001	0.142	0.142
Trichomonas vaginalis	tubulin beta chain, putative	0.0018	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.3752	0.3752
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.3752	0.2718
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.3752	0.3752
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.3752	0.2718
Trichomonas vaginalis	tubulin beta chain, putative	0.0018	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.3752	0.2718
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.3752	0.2718
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.3752	0.2718
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0014	0.5658	0.5658
Entamoeba histolytica	tubulin alpha-1 chain	0.0018	1	1
Schistosoma mansoni	coup transcription factor	0.0012	0.3752	0.2718
Trichomonas vaginalis	tubulin beta chain, putative	0.0018	1	1
Leishmania major	alpha tubulin	0.0018	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.3752	0.2718
Echinococcus multilocularis	tubulin alpha chain	0.0018	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.3752	0.2718
Brugia malayi	tubulin alpha chain - mouse	0.0018	1	1
Loa Loa (eye worm)	BEN-1 protein	0.001	0.142	0.142
Trichomonas vaginalis	tubulin beta chain, putative	0.0018	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0018	1	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.4342	0.4342
Entamoeba histolytica	tubulin alpha chain, putative	0.0018	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0018	1	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.3752	0.2718
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.3752	0.2718
Schistosoma mansoni	alpha tubulin	0.0018	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0018	1	1
Loa Loa (eye worm)	tubulin gamma chain	0.001	0.142	0.142
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.3752	0.2718
Onchocerca volvulus		0.0012	0.3752	0.5
Echinococcus granulosus	tubulin alpha chain	0.0018	1	1
Leishmania major	alpha tubulin	0.0018	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.3752	0.2718
Trypanosoma brucei	alpha tubulin	0.0018	1	1
Plasmodium falciparum	alpha tubulin 1	0.0018	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 0.1 M kg-1	Increase of exploratory behavior of mice by administering compound perorally	ChEMBL.	6102153
LD50 (ADMET)	> 2.8 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: CHEMBL1744371

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 1523004