TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 448.382 | Formula: C16H24N4O11
H donors: 9 H acceptors: 10 LogP: -4.19 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)NC(=O)N[C@@H](C(=O)O)CC(=O)N)C(=O)O)O)O
InChi: 1S/C16H24N4O11/c1-5(22)18-11-6(19-16(30)20-7(14(26)27)3-10(17)24)2-9(15(28)29)31-13(11)12(25)8(23)4-21/h2,6-8,11-13,21,23,25H,3-4H2,1H3,(H2,17,24)(H,18,22)(H,26,27)(H,28,29)(H2,19,20,30)/t6-,7+,8+,11+,12+,13+/m0/s1
InChiKey: MFKLCGLURUECTR-NGSWQEISSA-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
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.1618	0.1765
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0046	0.7631	1
Brugia malayi	Histone deacetylase 1	0.0018	0.2464	0.2924
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.2673	0.3209
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.2673	0.3209
Plasmodium vivax	histone deacetylase, putative	0.0018	0.2464	0.2924
Schistosoma mansoni	hypothetical protein	0.0035	0.5621	0.5621
Echinococcus granulosus	histone deacetylase	0.0018	0.2464	0.2723
Loa Loa (eye worm)	histone deacetylase 7A	0.0018	0.2464	0.2924
Schistosoma mansoni	histone deacetylase 4 5	0.0018	0.2464	0.2464
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.2673	0.3209
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.2673	0.3209
Entamoeba histolytica	hypothetical protein	0.0035	0.5621	0.6109
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.2673	0.3016
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.2673	0.0403
Echinococcus granulosus	histone deacetylase 7	0.0018	0.2464	0.2723
Brugia malayi	hypothetical protein	0.0035	0.5621	0.7246
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.2673	0.3209
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.2673	0.3209
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0046	0.7631	1
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0046	0.7631	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0018	0.2464	0.2835
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.2673	0.3209
Schistosoma mansoni	histone deacetylase 4 5	0.0018	0.2464	0.2464
Loa Loa (eye worm)	histone deacetylase	0.0018	0.2464	0.2924
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.2673	0.3209
Echinococcus granulosus	histone deacetylase 1	0.0018	0.2464	0.2723
Echinococcus granulosus	cpg binding protein	0.0029	0.4619	0.5758
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.2673	0.3123
Echinococcus multilocularis	histone deacetylase 6	0.0018	0.2464	0.2723
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0819	0.0671
Schistosoma mansoni	histone deacetylase hda2	0.0018	0.2464	0.2464
Plasmodium falciparum	histone deacetylase, putative	0.0018	0.2464	0.2924
Leishmania major	histone deacetylase, putative	0.0018	0.2464	0.2924
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.5621	0.7168
Plasmodium falciparum	histone deacetylase 2	0.0018	0.2464	0.2924
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.2673	0.3016
Echinococcus granulosus	histone deacetylase 6	0.0018	0.2464	0.2723
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.2673	0.3209
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.2673	0.3209
Trypanosoma brucei	histone deacetylase 2	0.0018	0.2464	0.2924
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0046	0.7631	1
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0046	0.7631	1
Echinococcus granulosus	dna polymerase kappa	0.0019	0.2673	0.3016
Trypanosoma brucei	histone deacetylase 4	0.0018	0.2464	0.2924
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0046	0.7631	0.7631
Plasmodium vivax	histone deacetylase, putative	0.0018	0.2464	0.2924
Trypanosoma cruzi	histone deacetylase, putative	0.0018	0.2464	0.2924
Trypanosoma cruzi	histone deacetylase, putative	0.0018	0.2464	0.2924
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.2673	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0839	0.0434
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.8854	1
Echinococcus granulosus	dna polymerase eta	0.0019	0.2673	0.3016
Brugia malayi	Histone deacetylase family protein	0.0018	0.2464	0.2924
Schistosoma mansoni	histone deacetylase 1 2 3	0.0018	0.2464	0.2464
Toxoplasma gondii	histone deacetylase HDAC2	0.0018	0.2464	0.2504
Toxoplasma gondii	histone deacetylase HDAC4	0.0018	0.2464	0.2504
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.2673	0.3209
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.5621	0.7168
Plasmodium vivax	histone deacetylase 2, putative	0.0018	0.2464	0.2924
Trichomonas vaginalis	histone deacetylase, putative	0.0018	0.2464	0.2835
Brugia malayi	histone deacetylase 11	0.0018	0.2464	0.2924
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.4331	0.5481
Echinococcus granulosus	histone deacetylase 8	0.0018	0.2464	0.2723
Entamoeba histolytica	hypothetical protein	0.0035	0.5621	0.6109
Loa Loa (eye worm)	histone deacetylase 1	0.0018	0.2464	0.2924
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.5621	0.5621
Trypanosoma cruzi	histone deacetylase 1, putative	0.0018	0.2464	0.2924
Brugia malayi	Histone deacetylase family protein	0.0018	0.2464	0.2924
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.2673	0.5
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0018	0.2464	0.2835
Entamoeba histolytica	hypothetical protein	0.0035	0.5621	0.6109
Trypanosoma cruzi	histone deacetylase, putative	0.0018	0.2464	0.2924
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.2673	0.3209
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.2673	0.3209
Schistosoma mansoni	histone deacetylase	0.0018	0.2464	0.2464
Schistosoma mansoni	cpg binding protein	0.0029	0.4619	0.4619
Giardia lamblia	Histone deacetylase	0.0018	0.2464	0.9112
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0046	0.7631	0.8565
Trypanosoma brucei	unspecified product	0.0013	0.1618	0.1765
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.2673	0.3209
Toxoplasma gondii	histone deacetylase HDAC5	0.0018	0.2464	0.2504
Trichomonas vaginalis	histone deacetylase, putative	0.0018	0.2464	0.2835
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0046	0.7631	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.2464	0.2924
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0531	0.0531
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0839	0.0698
Echinococcus multilocularis	histone deacetylase 6	0.0018	0.2464	0.2723
Echinococcus multilocularis	cpg binding protein	0.0029	0.4619	0.5758
Onchocerca volvulus		0.0028	0.4331	1
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0046	0.7631	1
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0046	0.7631	1
Leishmania major	DNA polymerase eta, putative	0.0019	0.2673	0.3209
Echinococcus granulosus	histone deacetylase 6	0.0018	0.2464	0.2723
Giardia lamblia	DINP protein human, muc B family	0.0019	0.2673	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.2673	0.3209
Echinococcus multilocularis	histone deacetylase 6	0.0018	0.2464	0.2723
Echinococcus multilocularis	dna polymerase eta	0.0019	0.2673	0.3016
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.2673	0.3209
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.2673	0.3209
Echinococcus granulosus	histone deacetylase 3	0.0018	0.2464	0.2723
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.2673	0.2673
Brugia malayi	CXXC zinc finger family protein	0.0028	0.4331	0.5481
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0046	0.7631	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.2464	0.2924
Brugia malayi	histone deacetylase 3 (HD3)	0.0018	0.2464	0.2924
Trichomonas vaginalis	histone deacetylase, putative	0.0018	0.2464	0.2835
Schistosoma mansoni	histone deacetylase hda2	0.0018	0.2464	0.2464
Leishmania major	histone deacetylase, putative	0.0018	0.2464	0.2924
Schistosoma mansoni	cpg binding protein	0.0029	0.4619	0.4619
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.1618	0.1765
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.2673	0.3209
Trypanosoma brucei	unspecified product	0.0013	0.1618	0.1765
Leishmania major	histone deacetylase, putative	0.0018	0.2464	0.2924
Loa Loa (eye worm)	histone deacetylase 11	0.0018	0.2464	0.2924
Trypanosoma brucei	histone deacetylase, putative	0.0018	0.2464	0.2924
Toxoplasma gondii	histone deacetylase HDAC3	0.0018	0.2464	0.2504
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.2673	0.3123
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.2673	0.3209
Loa Loa (eye worm)	hypothetical protein	0.0019	0.2673	0.3209
Echinococcus multilocularis	histone deacetylase 8	0.0018	0.2464	0.2723
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0046	0.7631	1
Trichomonas vaginalis	histone deacetylase, putative	0.0018	0.2464	0.2835
Leishmania major	histone deacetylase, putative	0.0018	0.2464	0.2924
Entamoeba histolytica	hypothetical protein	0.0035	0.5621	0.6109
Schistosoma mansoni	DNA polymerase eta	0.0019	0.2673	0.2673
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.2673	0.3209
Schistosoma mansoni	cpg binding protein	0.0028	0.4331	0.4331
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0046	0.7631	1
Trypanosoma brucei	histone deacetylase 1	0.0018	0.2464	0.2924
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.2673	0.3209
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.2673	0.2673
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.2673	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.2673	0.3209
Trypanosoma cruzi	histone deacetylase, putative	0.0018	0.2464	0.2924
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0046	0.7631	1
Schistosoma mansoni	histone deacetylase	0.0018	0.2464	0.2464
Echinococcus multilocularis	histone deacetylase	0.0018	0.2464	0.2723
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.0046	0.7631	1
Echinococcus multilocularis	histone deacetylase 1	0.0018	0.2464	0.2723
Echinococcus multilocularis	histone deacetylase 3	0.0018	0.2464	0.2723
Trypanosoma brucei	unspecified product	0.0019	0.2673	0.3209
Trypanosoma cruzi	histone deacetylase, putative	0.0018	0.2464	0.2924
Loa Loa (eye worm)	histone deacetylase 3	0.0018	0.2464	0.2924
Echinococcus granulosus	histone deacetylase 6	0.0018	0.2464	0.2723
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0046	0.7631	1
Echinococcus multilocularis	histone deacetylase 7	0.0018	0.2464	0.2723
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.2673	0.5
Trypanosoma brucei	histone deacetylase 3	0.0018	0.2464	0.2924
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0046	0.7631	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.1618	0.1765
Toxoplasma gondii	histone deacetylase HDAC1	0.0018	0.2464	0.2504
Leishmania major	DNA polymerase kappa, putative	0.0019	0.2673	0.3209
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.2673	0.3209
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.2673	0.3016
Schistosoma mansoni	DNA polymerase IV / kappa	0.0006	0.0329	0.0329
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0018	0.2464	0.2835
Trichomonas vaginalis	histone deacetylase, putative	0.0018	0.2464	0.2835
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0839	0.0434
Plasmodium falciparum	histone deacetylase 1	0.0018	0.2464	0.2924
Plasmodium vivax	histone deacetylase 1, putative	0.0018	0.2464	0.2924
Trypanosoma cruzi	histone deacetylase 1, putative	0.0018	0.2464	0.2924
Trichomonas vaginalis	histone deacetylase, putative	0.0018	0.2464	0.2835
Brugia malayi	histone deacetylase 1 (HD1)	0.0018	0.2464	0.2924

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 22.3 uM	Inhibition of Influenza A virus (A/Sydney/5/97(H3N2)) recombinant neuraminidase using 2'-(4- methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate after 1 hr by fluorescence assay	ChEMBL.	22795831
IC50 (binding)	= 77.3 uM	Inhibition of Influenza A virus (A/Indonesia/5/2005(H5N1)) X-31 recombinant neuraminidase using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate after 1 hr by fluorescence assay	ChEMBL.	22795831

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: CHEMBL2040857

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 1668258