TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 499.513 | Formula: C25H29N3O8
H donors: 6 H acceptors: 7 LogP: 2.32 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: CCC(C(=O)Nc1cc(ccc1OCC(=O)O)NC(=O)CNC(=O)/C=C/c1ccc(c(c1)O)O)CC
InChi: 1S/C25H29N3O8/c1-3-16(4-2)25(35)28-18-12-17(7-9-21(18)36-14-24(33)34)27-23(32)13-26-22(31)10-6-15-5-8-19(29)20(30)11-15/h5-12,16,29-30H,3-4,13-14H2,1-2H3,(H,26,31)(H,27,32)(H,28,35)(H,33,34)/b10-6+
InChiKey: BRSKTUDEJLPNHP-UXBLZVDNSA-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

Species	Target name	Source	Bibliographic reference
Influenza A virus	Neuraminidase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	ubiquitin conjugating enzyme	Get druggable targets OG5_127739	All targets in OG5_127739
Leishmania mexicana	ubiquitin-conjugating enzyme e2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Candida albicans	post-replication repair	Get druggable targets OG5_127739	All targets in OG5_127739
Candida albicans	ubiquitin-conjugating enzyme	Get druggable targets OG5_127739	All targets in OG5_127739
Brugia malayi	ubiquitin conjugating enzyme protein 13	Get druggable targets OG5_127739	All targets in OG5_127739
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	Get druggable targets OG5_127739	All targets in OG5_127739
Leishmania braziliensis	ubiquitin-conjugating enzyme e2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Trypanosoma brucei gambiense	ubiquitin-conjugating enzyme e2, putative,ubiquitin carrier protein, putative,ubiquitin-protein ligase, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Babesia bovis	ubiquitin-conjugating enzyme E2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Brugia malayi	Ubiquitin conjugating enzyme protein 13	Get druggable targets OG5_127739	All targets in OG5_127739
Leishmania infantum	ubiquitin-conjugating enzyme e2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Leishmania donovani	ubiquitin-conjugating enzyme E2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Cryptosporidium hominis	ubiquitin-conjugating enzyme	Get druggable targets OG5_127739	All targets in OG5_127739
Theileria parva	ubiquitin-protein ligase, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Schistosoma japonicum	ko:K10580 ubiquitin-conjugating enzyme E2 N, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	Get druggable targets OG5_127739	All targets in OG5_127739
Leishmania major	ubiquitin-conjugating enzyme e2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Schistosoma mansoni	ubiquitin conjugating enzyme 13	Get druggable targets OG5_127739	All targets in OG5_127739
Trypanosoma congolense	ubiquitin-protein ligase, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	Get druggable targets OG5_127739	All targets in OG5_127739
Plasmodium knowlesi	ubiquitin-conjugating enzyme E2 N, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Neospora caninum	Ubiquitin carrier protein (EC 6.3.2.-), related	Get druggable targets OG5_127739	All targets in OG5_127739
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	Get druggable targets OG5_127739	All targets in OG5_127739
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	Get druggable targets OG5_127739	All targets in OG5_127739
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	Get druggable targets OG5_127739	All targets in OG5_127739
Trypanosoma brucei	ubiquitin-protein ligase, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Plasmodium berghei	ubiquitin-conjugating enzyme E2 N, putative	Get druggable targets OG5_127739	All targets in OG5_127739
Cryptosporidium parvum	ubiquitin-conjugating enzyme	Get druggable targets OG5_127739	All targets in OG5_127739

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	PIKK family atypical protein kinase	0.0037	0.6498	0.6498
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	1	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.004	0.7215	0.6934
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.005	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.4499	0.4499
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.5205	0.5205
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.6498	0.6498
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0046	0.902	0.8921
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.005	1	1
Giardia lamblia	GTOR	0.005	1	0.5
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.005	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.7204	0.7204
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.004	0.7215	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.6498	0.6498
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.005	1	1
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0046	0.902	0.8921
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.3713	0.3713
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.005	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.4499	0.4499
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.4418	0.4418
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.3713	0.3713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.3702	0.3702
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0046	0.902	0.902
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0046	0.902	0.8921
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0916	0.0916
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.6498	0.6498
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0046	0.902	0.5
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.005	1	1
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0046	0.902	0.8921
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.6498	0.6498
Loa Loa (eye worm)	phosphatidylinositol 3	0.005	1	1
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0046	0.902	0.8921
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.7204	0.7204
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.3702	0.3702
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0046	0.902	0.8921
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.005	1	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.005	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0916	0.0916
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.7204	0.7204
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0046	0.902	0.8921
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0046	0.902	0.8921
Trypanosoma cruzi	target of rapamycin kinase 3	0.004	0.7215	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.5501	0.5501
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.3702	0.3702
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0916	0.0916
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.005	1	1
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0046	0.902	0.8921
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0023	0.2796	0.207
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.005	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.8002	0.8002
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.6498	0.6498
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0046	0.902	0.8921
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.4499	0.4499
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.4418	0.4418
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	1	1
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0046	0.902	0.902
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.005	1	1
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0046	0.902	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.6498	0.6498
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.3713	0.3713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0916	0.0916
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.3713	0.3713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0916	0.0916
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.7204	0.7204
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.7204	0.7204
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0046	0.902	0.8921
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0021	0.201	0.1204
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0046	0.902	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 9.2 uM	Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay	ChEMBL.	24262883
IC50 (binding)	= 17.6 uM	Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay	ChEMBL.	24262883

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: CHEMBL3092328

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 1828866